Misranked Orb Pair Display

OPReactantPairId: 3657, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

[H:20][CH:21](C)[C:22](=[O:23])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 3441, Prediction : 11.393730

Neg data

CCC(=O)CCC1(CCCC[C:20]1=[O:21])C.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 7715486, Prediction : 11.555384

[H:20][CH:21](CC1(CCCCC1=O)C)[C:22](=[O:23])CC.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 7713781, Prediction : 11.727156

CC[C:20](=[O:21])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 7713739, Prediction : 11.677317

OPReactantPairId: 3571, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 3345, Prediction : 13.556945

Neg data

C[CH:20](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:21].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 6895232, Prediction : 16.567007

OPReactantPairId: 2772, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2037, Prediction : 10.524903

Neg data

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

OrbPairId : 3703484, Prediction : 11.776250

OPReactantPairId: 3608, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3386, Prediction : 15.871460

Neg data

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

OrbPairId : 7034803, Prediction : 15.979858

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

OrbPairId : 7034006, Prediction : 15.962133

OPReactantPairId: 1683, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2899, Prediction : 15.865848

Neg data

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

OrbPairId : 658041, Prediction : 17.096569

OPReactantPairId: 1904, ReactionConditionsId: 8

NumPos: 2, numNeg: 2

Pos data

C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 1993, Prediction : 16.752841

[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 1990, Prediction : 7.972229

Neg data

[H:20][OH:21].CC=[OH+].CC=[OH+].[OH2:10]

OrbPairId : 1061103, Prediction : 8.276122

[H:20][O+:21]=CC.CC=[OH+].[OH2:10].O

OrbPairId : 1060996, Prediction : 14.928015

OPReactantPairId: 3557, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3325, Prediction : 11.511710

Neg data

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

OrbPairId : 6844453, Prediction : 12.775007

[CH3:20][C:21]#N.CC#N.[OH-:10].[OH-]

OrbPairId : 6844315, Prediction : 11.868419

OPReactantPairId: 3253, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)NC(=O)CC)C(C)C.CCC(=O)N[C+]1C=CC(C=C1)C(C)C.[F-:10].[F-]

OrbPairId : 2987, Prediction : 24.378653

Neg data

[H:20][N:21]([C+:22]1C=CC(C=C1)C(C)C)C(=O)CC.CCC(=O)N[C+]1C=CC(C=C1)C(C)C.[F-:10].[F-]

OrbPairId : 5373369, Prediction : 24.593996

OPReactantPairId: 1476, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 610, Prediction : 9.861286

Neg data

c1ccc2cc([cH:11][cH:10]c2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 791369, Prediction : 10.016458

c1[cH:11][cH:10]c2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 410165, Prediction : 9.884690

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 2820, Prediction : 16.057349

Neg data

[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 8843847, Prediction : 17.045887

OPReactantPairId: 3226, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2956, Prediction : -3.322481

Neg data

C[CH:20]=[O:21].CC=O.N[OH:10].NO

OrbPairId : 5305521, Prediction : -1.814661

OPReactantPairId: 2789, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2054, Prediction : 10.361393

Neg data

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

OrbPairId : 3754242, Prediction : 10.869555

OPReactantPairId: 1447, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C)([OH:10])[O:21]C(=O)C.CCOC(C)(O)OC(=O)C

OrbPairId : 577, Prediction : 13.029826

Neg data

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

OrbPairId : 119700, Prediction : 13.399457

OPReactantPairId: 2253, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1460, Prediction : 7.626507

Neg data

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

OrbPairId : 1923625, Prediction : 7.641478

OPReactantPairId: 3180, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2779, Prediction : 20.736630

C[C+:20]=O.C[C+]=O.c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2782, Prediction : 21.892365

Neg data

C[C+:20]=O.C[C+]=O.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 5747936, Prediction : 21.886354

OPReactantPairId: 2792, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2057, Prediction : 11.172257

Neg data

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

OrbPairId : 3834804, Prediction : 12.814356

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

OrbPairId : 3834731, Prediction : 12.969429

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

OrbPairId : 3834403, Prediction : 14.949778

OPReactantPairId: 2955, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][C:21]1(CC=CC([CH:22]1[N+:23](C)(C)C)C)C.CC1CC=CC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 2237, Prediction : 14.818058

[H:20][C:21]1(C=CCC([CH:22]1[N+:23](C)(C)C)C)C.CC1CC=CC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 2234, Prediction : 15.173548

Neg data

[H:20][C:21]1(C(CC=CC1C)C)[N+](C)(C)C.CC1CC=CC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 4237782, Prediction : 15.717833

OPReactantPairId: 2408, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1630, Prediction : 10.076782

Neg data

CCOC(=O)C.CCOC(=O)C.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 2484559, Prediction : 11.469582

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O+:21]=CC.CC=[OH+].[OH2:10].O

OrbPairId : 1071, Prediction : 15.188507

Neg data

C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 1048670, Prediction : 16.949963

OPReactantPairId: 3507, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3271, Prediction : 9.566160

Neg data

CC[CH:20]=[O:21].CCC=O.[OH-:10].[OH-]

OrbPairId : 6662144, Prediction : 11.853422

OPReactantPairId: 1714, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:22]=[CH:23][C+:24](C(=C1)Br)NC(=O)CC)Br.CCC(=O)N[C+]1C=CC(C=C1Br)Br.[Br-:10].[Br-]

OrbPairId : 870, Prediction : 20.668791

Neg data

[H:20][N:21]([C+:22]1C=CC(C=C1Br)Br)C(=O)CC.CCC(=O)N[C+]1C=CC(C=C1Br)Br.[Br-:10].[Br-]

OrbPairId : 579226, Prediction : 21.261677

OPReactantPairId: 2820, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2091, Prediction : 10.864309

Neg data

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

OrbPairId : 3853971, Prediction : 11.371414

OPReactantPairId: 3477, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 3241, Prediction : 8.810492

Neg data

[H:20][C:21]1(C(O1)(C)CC)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 6537220, Prediction : 9.695544

OPReactantPairId: 3504, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]c1ccccn1.c1ccnc(c1)O.[OH-:10].[OH-]

OrbPairId : 3268, Prediction : 11.759317

Neg data

[H:20][O:21][c:22]1cccc[n:23]1.c1ccnc(c1)O.[OH-:10].[OH-]

OrbPairId : 6641421, Prediction : 12.287444

OPReactantPairId: 3573, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3347, Prediction : 10.875295

Neg data

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

OrbPairId : 6894479, Prediction : 11.767354

OPReactantPairId: 1388, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 516, Prediction : 20.188376

Neg data

[H:20][C:21](C)(CC)[C+:22](C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 4922, Prediction : 20.527682

OPReactantPairId: 3469, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3233, Prediction : 9.812505

Neg data

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

OrbPairId : 6482125, Prediction : 9.871758

OPReactantPairId: 3009, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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 : 17.521668

Neg data

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

OrbPairId : 4450760, Prediction : 20.305411

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

OrbPairId : 4445968, Prediction : 18.081419

OPReactantPairId: 2833, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2105, Prediction : 21.916398

Neg data

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

OrbPairId : 4130228, Prediction : 22.016948

OPReactantPairId: 1476, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 2690, Prediction : 10.646499

Neg data

c1ccc2cc([cH:11][cH:10]c2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 8969791, Prediction : 10.785925

c1[cH:11][cH:10]c2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 8925744, Prediction : 10.656460

OPReactantPairId: 3610, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1cc[c:20]([c:21](c1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F.[OH-:10].[OH-]

OrbPairId : 3388, Prediction : 11.922820

Neg data

[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F.[OH-:10].[OH-]

OrbPairId : 7032728, Prediction : 11.927741

OPReactantPairId: 3618, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3396, Prediction : 14.286713

Neg data

[H:20][NH:21][C:22](=[O:23])CCNC(=O)C=C.C=CC(=O)NCCC(=O)N.[OH-:10].[OH-]

OrbPairId : 7046587, Prediction : 14.993877

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

OrbPairId : 7044793, Prediction : 14.806455

OPReactantPairId: 2278, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2544, Prediction : 6.055609

Neg data

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

OrbPairId : 2173087, Prediction : 6.352439

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

OrbPairId : 2172743, Prediction : 10.677674

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

OrbPairId : 2167369, Prediction : 10.665395

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

OrbPairId : 2167133, Prediction : 7.214066

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

OrbPairId : 2166955, Prediction : 6.388909

OPReactantPairId: 2252, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1459, Prediction : 6.995823

Neg data

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

OrbPairId : 1921881, Prediction : 8.412864

OPReactantPairId: 3343, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3091, Prediction : 11.845867

Neg data

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

OrbPairId : 6008173, Prediction : 13.313109

OPReactantPairId: 2934, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][C:21]1(CCCC([CH:22]1[N+:23](C)(C)C)C)C=CC.CC=CC1CCCC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 2213, Prediction : 15.722226

[H:20][C:21]1(CCCC([CH:22]1[N+:23](C)(C)C)C=CC)C.CC=CC1CCCC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 2209, Prediction : 15.581116

Neg data

[H:20][C:21]1(C(CCCC1C=CC)C)[N+](C)(C)C.CC=CC1CCCC(C1[N+](C)(C)C)C.[OH-:10].[OH-]

OrbPairId : 4166077, Prediction : 15.876471

OPReactantPairId: 3157, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.CC(=O)c1cccc2c1cc[cH:11][cH:10]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 2737, Prediction : 20.773392

Neg data

C[C+:20]=O.C[C+]=O.CC(=O)c1cc[cH:10][c:11]2c1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5625704, Prediction : 22.000593

C[C+:20]=O.C[C+]=O.CC(=O)c1cccc2c1[cH:10][cH:11]cc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5281028, Prediction : 22.135915

OPReactantPairId: 3479, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21](CCCCBr)(C(=O)OCC)[C:22](=[O:23])OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 3243, Prediction : 15.520399

Neg data

CCOC(=O)C(CCC[CH2:20][Br:21])C(=O)OCC.CCOC(=O)C(CCCCBr)C(=O)OCC.[OH-:10].[OH-]

OrbPairId : 6546685, Prediction : 16.834849

OPReactantPairId: 2161, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2290, Prediction : 13.538577

Neg data

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

OrbPairId : 1723516, Prediction : 13.811795

OPReactantPairId: 3484, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3248, Prediction : 10.607404

Neg data

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

OrbPairId : 6569369, Prediction : 11.920177

OPReactantPairId: 2507, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)C)Cc1ccccc1.CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O

OrbPairId : 2486, Prediction : 13.489797

Neg data

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

OrbPairId : 3301155, Prediction : 13.813086

OPReactantPairId: 3494, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3258, Prediction : 10.950244

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 : 11.828045

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

OrbPairId : 6605466, Prediction : 11.777701

OPReactantPairId: 3679, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3466, Prediction : 12.793309

Neg data

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

OrbPairId : 7358748, Prediction : 16.817665

OPReactantPairId: 1940, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1108, Prediction : 13.905003

Neg data

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

OrbPairId : 1458030, Prediction : 14.266545

OPReactantPairId: 1649, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 804, Prediction : 7.029951

Neg data

[H:20][O+:21]=C(C=C)OC.CCCC[OH:10].CCCCO.COC(=[OH+])C=C

OrbPairId : 483292, Prediction : 7.104371

CCCC[OH:10].CCCCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 482871, Prediction : 11.430231

OPReactantPairId: 3646, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3429, Prediction : 11.904345

Neg data

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

OrbPairId : 7122356, Prediction : 12.054303

OPReactantPairId: 1873, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[OH:10].CO.c1ccc(cc1)[C:20](=[OH+:21])N.c1ccc(cc1)C(=[OH+])N

OrbPairId : 1039, Prediction : 10.104893

Neg data

CO.CO.c1ccc(cc1)[C:20](=[OH+:21])[NH2:10].c1ccc(cc1)C(=[OH+])N

OrbPairId : 1439691, Prediction : 12.764685

OPReactantPairId: 3528, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1ccc(cc1)CC(=C[C:20](O)([O-:10])[O:21]C(=O)c2ccccc2)O.c1ccc(cc1)CC(=CC(O)([O-])OC(=O)c2ccccc2)O

OrbPairId : 3294, Prediction : 22.024579

Neg data

c1ccc(cc1)CC(=C[C:20]([OH:21])([O-:10])OC(=O)c2ccccc2)O.c1ccc(cc1)CC(=CC(O)([O-])OC(=O)c2ccccc2)O

OrbPairId : 7884262, Prediction : 22.237088

OPReactantPairId: 3582, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3356, Prediction : 10.785605

Neg data

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

OrbPairId : 6920649, Prediction : 11.623928

OPReactantPairId: 2381, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-]

OrbPairId : 2352, Prediction : 13.655789

Neg data

[H:20][CH2:21][C:22](=[O:23])OCC.CCOC(=O)C.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-]

OrbPairId : 2392524, Prediction : 14.055585

OPReactantPairId: 2826, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2097, Prediction : 9.750077

Neg data

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

OrbPairId : 3883669, Prediction : 17.600885

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

OrbPairId : 3883487, Prediction : 13.021259

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

OrbPairId : 3883449, Prediction : 14.231974

OPReactantPairId: 2685, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])c1ccccc1F.CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12].C=C(c1ccccc1F)[O-]

OrbPairId : 1940, Prediction : 10.163874

Neg data

[H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC(=O)c1ccccc1F.[CH2:10]=[C:11](c1ccccc1F)[O-:12].C=C(c1ccccc1F)[O-]

OrbPairId : 5005874, Prediction : 10.519580

OPReactantPairId: 3655, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3439, Prediction : 10.319457

Neg data

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

OrbPairId : 7152319, Prediction : 11.049357

CC1CCCC[C:20]1=[O:21].CC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7152261, Prediction : 11.619237

OPReactantPairId: 1953, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2685, Prediction : 9.415123

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2686, Prediction : 10.596465

Neg data

c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2227241, Prediction : 10.895958

c1ccc2[cH:13][c:12]([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2038739, Prediction : 9.833777

[cH:12]1[cH:11][cH:10]c2cc(ccc2[cH:13]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1223320, Prediction : 9.561377

OPReactantPairId: 3499, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3263, Prediction : 16.484820

Neg data

[CH3:20][N+:21](=O)[O-].C[N+](=O)[O-].[OH-:10].[OH-]

OrbPairId : 6616294, Prediction : 17.650818

OPReactantPairId: 3605, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3383, Prediction : 11.705628

Neg data

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

OrbPairId : 7024178, Prediction : 12.538800

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

OrbPairId : 7024103, Prediction : 11.978074

OPReactantPairId: 3540, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1CCC[C:22]1=[O:23].C1CCC(=O)C1.[OH-:10].[OH-]

OrbPairId : 3307, Prediction : 11.842809

Neg data

C1CC[C:20](=[O:21])C1.C1CCC(=O)C1.[OH-:10].[OH-]

OrbPairId : 6772632, Prediction : 12.573484

OPReactantPairId: 2087, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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 : 13.744991

Neg data

[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1775365, Prediction : 14.085715

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

OrbPairId : 1775303, Prediction : 14.472632

OPReactantPairId: 2709, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

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

OrbPairId : 1964, Prediction : 2.433046

Neg data

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

OrbPairId : 3598652, Prediction : 7.559883

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

OrbPairId : 3598575, Prediction : 8.387404

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

OrbPairId : 3598534, Prediction : 3.003845

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

OrbPairId : 3597852, Prediction : 3.882358

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

OrbPairId : 3599848, Prediction : 3.437535

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

OrbPairId : 3599462, Prediction : 5.367322

C(CCC=O)[CH2:21][CH2:20][O-:10].C(CCC=O)CC[O-].[OH-].[OH-]

OrbPairId : 3599382, Prediction : 4.017555

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

OrbPairId : 3536441, Prediction : 3.054196

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

OrbPairId : 3536166, Prediction : 5.514800

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

OrbPairId : 3536142, Prediction : 4.302150

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

OrbPairId : 3535992, Prediction : 2.914591

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

OrbPairId : 3535877, Prediction : 4.748820

OPReactantPairId: 2161, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1357, Prediction : 12.754328

Neg data

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

OrbPairId : 1727360, Prediction : 12.861532

OPReactantPairId: 3643, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 3426, Prediction : 11.142827

Neg data

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

OrbPairId : 7110912, Prediction : 11.254947

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

OrbPairId : 7110846, Prediction : 11.336156

CC(=O)CCC1CCCC[C:20]1=[O:21].CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7110779, Prediction : 11.768845

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

OrbPairId : 7106775, Prediction : 12.040650

C[C:20](=[O:21])CCC1CCCCC1=O.CC(=O)CCC1CCCCC1=O.[OH-:10].[OH-]

OrbPairId : 7106652, Prediction : 11.895723

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:10][CH:11]([CH+:20]C)OC.C[CH+]COC

OrbPairId : 693, Prediction : 10.293622

Neg data

C[CH+:20]C[O:10]C.C[CH+]COC

OrbPairId : 186202, Prediction : 10.418568

OPReactantPairId: 3258, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 2991, Prediction : 15.378434

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc([cH:11][cH:10]c2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5953687, Prediction : 15.902824

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5697527, Prediction : 16.030774

OPReactantPairId: 3616, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3394, Prediction : 15.575174

Neg data

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

OrbPairId : 7040063, Prediction : 15.933738

OPReactantPairId: 3522, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3286, Prediction : 9.339784

Neg data

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

OrbPairId : 6707480, Prediction : 12.154537

OPReactantPairId: 3636, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 3417, Prediction : 11.313085

Neg data

[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 7084049, Prediction : 11.416508

OPReactantPairId: 2278, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 1486, Prediction : 5.541693

Neg data

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

OrbPairId : 2172551, Prediction : 9.683699

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

OrbPairId : 2172344, Prediction : 6.255377

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

OrbPairId : 2172146, Prediction : 5.934654

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

OrbPairId : 2178247, Prediction : 9.694167

OPReactantPairId: 1379, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20]1C[OH+:21]1.CC1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 507, Prediction : 16.390272

Neg data

[H:20][O+:21]1CC1C.CC1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 57076, Prediction : 16.914848

OPReactantPairId: 3704, ReactionConditionsId: 1

NumPos: 1, numNeg: 22

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 : -12.609569

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 : 4.741250

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

OrbPairId : 7448147, Prediction : 1.991980

[H:20][N+:21](CC)(CC)[C:22]([CH3:23])(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 7447171, Prediction : -8.908319

[H:23][CH:22](C)[N+:21]([H:20])(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 7445038, Prediction : -5.374296

[H:23][CH:22](C)[N+:21]([H:20])(CC)C(C)(C)[O-:10].CC[NH+](CC)C(C)(C)[O-].CO.CO

OrbPairId : 7444989, Prediction : -9.310613

[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 : -1.037272

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

OrbPairId : 7444693, Prediction : -3.364416

CC[NH+](CC)C(C)(C)[O-:10].C[CH2:20][NH+:21](CC)C(C)(C)[O-].CO.CO

OrbPairId : 7444648, Prediction : -2.914088

C[CH2:20][NH+:21](CC)C(C)(C)[O-:10].CC[NH+](CC)C(C)(C)[O-].CO.CO

OrbPairId : 7444596, Prediction : -4.272615

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

OrbPairId : 7444552, Prediction : -8.690988

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

OrbPairId : 7444355, Prediction : -11.842377

[H:20][N+:21](CC)(CC)C(C)(C)[O-].[H:10][O:11]C.CC[NH+](CC)C(C)(C)[O-].CO

OrbPairId : 7350470, Prediction : -9.099936

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

OrbPairId : 7344790, Prediction : 8.607442

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

OrbPairId : 7344742, Prediction : -5.305706

[H:20][N+:21](CC)(CC)[C:22]([CH3:23])(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7344213, Prediction : -3.118412

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

OrbPairId : 7343279, Prediction : -11.729289

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

OrbPairId : 7343037, Prediction : -6.424683

[H:20][CH2:21][CH2:22][NH+:23](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7342883, Prediction : -2.953156

C[CH2:20][NH+:21](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7342803, Prediction : 2.486561

[H:20][N+:21]([CH2:22][CH3:23])(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7342754, Prediction : -2.943736

[CH3:20][CH2:21][NH+](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7342531, Prediction : -5.439363

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

OrbPairId : 7342478, Prediction : -2.551775

OPReactantPairId: 3501, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3266, Prediction : 11.254709

Neg data

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

OrbPairId : 6628748, Prediction : 11.546444

OPReactantPairId: 2714, ReactionConditionsId: 1

NumPos: 1, numNeg: 31

Pos data

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

OrbPairId : 1970, Prediction : 0.462704

Neg data

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

OrbPairId : 3763773, Prediction : 0.642076

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

OrbPairId : 3655951, Prediction : 2.620213

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

OrbPairId : 3655872, Prediction : 8.892181

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

OrbPairId : 3655579, Prediction : 2.586105

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

OrbPairId : 3654527, Prediction : 6.167167

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

OrbPairId : 3654448, Prediction : 7.042228

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

OrbPairId : 3654382, Prediction : 12.469167

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

OrbPairId : 3654300, Prediction : 7.588970

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

OrbPairId : 3654203, Prediction : 5.769018

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

OrbPairId : 3653662, Prediction : 12.925978

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

OrbPairId : 3653572, Prediction : 11.151394

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

OrbPairId : 3653292, Prediction : 12.732236

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

OrbPairId : 3653193, Prediction : 10.211980

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

OrbPairId : 3653100, Prediction : 11.962783

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

OrbPairId : 3653022, Prediction : 11.548568

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

OrbPairId : 3652946, Prediction : 1.453928

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

OrbPairId : 3652537, Prediction : 3.504686

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

OrbPairId : 3652141, Prediction : 2.331342

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

OrbPairId : 3649275, Prediction : 4.069566

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

OrbPairId : 3649171, Prediction : 1.265257

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

OrbPairId : 3570955, Prediction : 4.591744

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

OrbPairId : 3570324, Prediction : 10.062832

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

OrbPairId : 3570247, Prediction : 8.652107

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

OrbPairId : 3569942, Prediction : 14.451227

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

OrbPairId : 3569775, Prediction : 13.979766

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

OrbPairId : 3569699, Prediction : 14.515843

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

OrbPairId : 3569633, Prediction : 1.946380

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

OrbPairId : 3569557, Prediction : 0.824043

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

OrbPairId : 3569268, Prediction : 3.224381

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

OrbPairId : 3568972, Prediction : 1.678669

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

OrbPairId : 3567954, Prediction : 4.672784

OPReactantPairId: 2797, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2062, Prediction : 20.156887

Neg data

CC[CH:20]([N+](=O)[O-])[Br:21].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 3841538, Prediction : 20.729417

OPReactantPairId: 1915, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 1083, Prediction : 14.907516

Neg data

[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 1078641, Prediction : 18.632008

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

c1[cH:10][cH:11][c:12]([c:13](c1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 663, Prediction : 8.636049

[cH:11]1[cH:10]cc([c:13]([cH:12]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 665, Prediction : 10.107850

Neg data

c1cc[c:10]([c:11](c1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 169665, Prediction : 10.413501

OPReactantPairId: 3692, ReactionConditionsId: 1

NumPos: 1, numNeg: 24

Pos data

[H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 3482, Prediction : -12.741740

Neg data

[H:20][NH+:21]([CH2:22][CH3:23])C(C)(C)[O-].[H:10][O:11]C.CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 7364176, Prediction : -12.734101

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

OrbPairId : 7362015, Prediction : -2.551775

[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7361561, Prediction : 8.515326

[H:20][CH:21](C)[NH2+]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7361518, Prediction : -6.087051

[H:20][NH+:21](CC)[C:22]([CH3:23])(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7361096, Prediction : -2.900290

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

OrbPairId : 7360741, Prediction : -8.881369

C[CH2:21][NH2+:20]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360709, Prediction : -12.678733

[H:23][CH:22](C)[NH+:21]([H:20])C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360677, Prediction : -6.317005

[H:20][CH2:21][CH2:22][NH2+:23]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360549, Prediction : -3.078801

C[CH2:20][NH2+:21]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360494, Prediction : 2.659565

[H:20][NH+:21]([CH2:22][CH3:23])C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360460, Prediction : -2.761106

[CH3:20][CH2:21][NH2+]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 7360290, Prediction : -5.549773

[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7339425, Prediction : 4.355421

[H:20][NH+:21](CC)C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO.CO

OrbPairId : 7339385, Prediction : 1.604190

[H:20][NH+:21](CC)[C:22]([CH3:23])(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7338363, Prediction : -8.934123

[H:20][NH+:21](CC)C(C)(C)[O-].[H:10][O:11]C.CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 7365405, Prediction : -9.051958

[H:23][CH:22](C)[NH+:21]([H:20])C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7337380, Prediction : -5.517384

[H:23][CH:22](C)[NH+:21]([H:20])C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO.CO

OrbPairId : 7337319, Prediction : -9.457557

[H:20][CH2:21][CH2:22][NH2+:23]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7337094, Prediction : -1.217422

[H:20][CH2:21][CH2:22][NH2+:23]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO.CO

OrbPairId : 7337040, Prediction : -3.540647

CC[NH2+]C(C)(C)[O-:10].C[CH2:20][NH2+:21]C(C)(C)[O-].CO.CO

OrbPairId : 7336979, Prediction : -3.475801

C[CH2:20][NH2+:21]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO.CO

OrbPairId : 7336939, Prediction : -5.019121

[H:20][NH+:21]([CH2:22][CH3:23])C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7336892, Prediction : -8.757476

[H:23][CH2:22][CH:21]([H:20])[NH2+]C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 7336695, Prediction : -12.669844

OPReactantPairId: 3570, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3341, Prediction : 18.282194

Neg data

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

OrbPairId : 6939274, Prediction : 18.600503

OPReactantPairId: 2784, ReactionConditionsId: 7

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 2049, Prediction : 13.057842

Neg data

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

OrbPairId : 3869357, Prediction : 13.154035

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

OrbPairId : 3868437, Prediction : 23.003907

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

OrbPairId : 3868013, Prediction : 17.218467

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

OrbPairId : 3870021, Prediction : 17.070059

[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C(C[O-])CBr.C(C[O-])CBr

OrbPairId : 3869419, Prediction : 15.542483

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

OrbPairId : 3774354, Prediction : 13.072158

OPReactantPairId: 2915, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21](C)(C)C(C)(C)CC.CCC(C)(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 2192, Prediction : 8.576171

Neg data

CC[C:20](C)(C)[NH+:21](C)C.CCC(C)(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4097074, Prediction : 9.260254

OPReactantPairId: 3325, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:13]1[cH:12][cH:11][cH:10]cc1.C=COc1ccccc1

OrbPairId : 3071, Prediction : 17.133572

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:11]1[cH:10]cccc1.C=COc1ccccc1

OrbPairId : 3072, Prediction : 16.076549

Neg data

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 5803954, Prediction : 16.669545

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 5778479, Prediction : 18.290909

OPReactantPairId: 3705, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][N+:21](CC)(CC)C(C)(C)O.CC[NH:10]CC.CCNCC.CC[NH+](CC)C(C)(C)O

OrbPairId : 3498, Prediction : 8.738695

Neg data

CC[NH:10]CC.CCNCC.CC[NH+:21](CC)[C:20](C)(C)O.CC[NH+](CC)C(C)(C)O

OrbPairId : 7582151, Prediction : 10.229585

CCNCC.CCNCC.CC[NH+:21](CC)[C:20](C)(C)[OH:10].CC[NH+](CC)C(C)(C)O

OrbPairId : 7495784, Prediction : 15.821507

OPReactantPairId: 2774, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 2039, Prediction : 6.171381

Neg data

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

OrbPairId : 3720305, Prediction : 6.202556

C[CH:10]([C:11]#N)Br.C[CH:20](C#N)[Br:21].[OH-].[OH-]

OrbPairId : 3712847, Prediction : 7.176810

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

OrbPairId : 3708787, Prediction : 8.776556

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

OrbPairId : 3708756, Prediction : 8.519312

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

OrbPairId : 3708607, Prediction : 12.838587

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

OrbPairId : 3708577, Prediction : 16.784201

OPReactantPairId: 2381, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-]

OrbPairId : 1601, Prediction : 12.990606

Neg data

[H:20][CH2:21][C:22](=[O:23])OCC.CCOC(=O)C.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-]

OrbPairId : 2395087, Prediction : 13.652263

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2972, Prediction : 14.738457

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2974, Prediction : 15.979314

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 6041064, Prediction : 16.029863

OPReactantPairId: 2040, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO.CNC=CCO.[OH3+]

OrbPairId : 1222, Prediction : 11.156165

Neg data

[H:20][OH2+:21].CNC=CC[OH:10].CNC=CCO.[OH3+]

OrbPairId : 1444993, Prediction : 12.991380

[H:20][OH2+:21].C[NH:10]C=CCO.CNC=CCO.[OH3+]

OrbPairId : 1410175, Prediction : 14.807005

OPReactantPairId: 3320, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)CBr)C(C)C.CC(C)C1C=C[C+](C=C1)CBr.[F-:10].[F-]

OrbPairId : 3065, Prediction : 24.219472

Neg data

[H:20][CH:21]([C+:22]1C=CC(C=C1)C(C)C)Br.CC(C)C1C=C[C+](C=C1)CBr.[F-:10].[F-]

OrbPairId : 5736393, Prediction : 25.727024

OPReactantPairId: 3430, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 3190, Prediction : 8.158992

Neg data

CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6375694, Prediction : 10.115487

[H:20][CH2:21][C:22](=[O:23])OCC.CCOC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6375137, Prediction : 8.850102

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 : 15.529316

Neg data

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

OrbPairId : 6919771, Prediction : 16.253975

OPReactantPairId: 3579, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3353, Prediction : 15.899067

Neg data

CC(=O)C(CCC[CH2:20][Br:21])C(=O)C.CC(=O)C(CCCCBr)C(=O)C.[OH-:10].[OH-]

OrbPairId : 6922495, Prediction : 16.745213

OPReactantPairId: 1683, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 836, Prediction : 15.439320

Neg data

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

OrbPairId : 652515, Prediction : 16.793194

OPReactantPairId: 3179, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 2777, Prediction : 21.414999

Neg data

C[C+:20]=O.C[C+]=O.c1ccc2cc([cH:11][cH:10]c2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5619466, Prediction : 21.767620

C[C+:20]=O.C[C+]=O.c1[cH:11][cH:10]c2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5355328, Prediction : 21.940533

OPReactantPairId: 2154, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)NC)Cc1ccccc1.CC[O-:10].CC[O-].CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 2316, Prediction : 13.547586

Neg data

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

OrbPairId : 1715591, Prediction : 13.843925

OPReactantPairId: 2337, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1549, Prediction : 6.341432

Neg data

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

OrbPairId : 2425911, Prediction : 6.905538

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

OrbPairId : 2424806, Prediction : 8.598708

OPReactantPairId: 2738, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1997, Prediction : 15.262397

Neg data

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

OrbPairId : 3635359, Prediction : 17.145692

OPReactantPairId: 3685, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3474, Prediction : 12.044199

Neg data

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

OrbPairId : 7261514, Prediction : 12.736087

OPReactantPairId: 1915, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 2816, Prediction : 15.202537

Neg data

[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 1078651, Prediction : 19.014612

OPReactantPairId: 2682, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[O:23])c1ccccc1F.CC[O-:10].CC[O-].CC(=O)c1ccccc1F

OrbPairId : 1937, Prediction : 8.916776

Neg data

CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccccc1F.CC(=O)c1ccccc1F

OrbPairId : 3451428, Prediction : 10.207735

OPReactantPairId: 2470, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 1702, Prediction : 17.171536

Neg data

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689024, Prediction : 18.408091

OPReactantPairId: 2121, ReactionConditionsId: 6

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 1312, Prediction : 1.810423

Neg data

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

OrbPairId : 1577240, Prediction : 13.466975

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

OrbPairId : 1577183, Prediction : 12.339577

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

OrbPairId : 1576554, Prediction : 2.595315

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

OrbPairId : 1559636, Prediction : 1.968397

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

OrbPairId : 1559514, Prediction : 16.392994

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

OrbPairId : 1559126, Prediction : 4.341007

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1088, Prediction : 15.701960

Neg data

[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1122665, Prediction : 16.548429

OPReactantPairId: 2639, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][CH:10]=C.[Li]C=C.c1c[cH:20][n:21]cc1.c1ccncc1

OrbPairId : 1888, Prediction : 10.994994

Neg data

[Li:11][CH:10]=C.[Li][CH:21]=[CH2:20].c1ccncc1.c1ccncc1

OrbPairId : 3307723, Prediction : 12.562033

OPReactantPairId: 3518, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3281, Prediction : 14.347188

Neg data

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

OrbPairId : 6875807, Prediction : 14.921597

OPReactantPairId: 2654, ReactionConditionsId: 3

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 1903, Prediction : 21.701389

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

OrbPairId : 1904, Prediction : 21.332541

Neg data

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

OrbPairId : 3557143, Prediction : 22.216840

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

OrbPairId : 3556695, Prediction : 22.598833

OPReactantPairId: 1953, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1125, Prediction : 8.634966

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1127, Prediction : 9.824569

Neg data

c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2249043, Prediction : 10.127035

c1ccc2[cH:13][c:12]([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2056339, Prediction : 9.065115

[cH:12]1[cH:11][cH:10]c2cc(ccc2[cH:13]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1223146, Prediction : 8.790650

OPReactantPairId: 3669, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3456, Prediction : 9.233100

Neg data

c1c[c:21](ccc1[N+](=O)[O-])[I:20].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 7189792, Prediction : 11.284766

OPReactantPairId: 1810, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1[CH:20]([OH+:21]1)CCCCCO.C1C([OH+]1)CCCCCO.C1C(O1)CCCCC[OH:10].C1C(O1)CCCCCO

OrbPairId : 972, Prediction : 11.897341

Neg data

[H:20][O+:21]1CC1CCCCCO.C1C([OH+]1)CCCCCO.C1C([O:10]1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 1873103, Prediction : 12.409659

OPReactantPairId: 3630, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3409, Prediction : 12.290220

Neg data

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

OrbPairId : 7073082, Prediction : 12.743369

OPReactantPairId: 3635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3416, Prediction : 10.453956

Neg data

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

OrbPairId : 7137726, Prediction : 11.494025

OPReactantPairId: 3688, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3477, Prediction : 16.364590

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

OrbPairId : 3478, Prediction : 12.268284

Neg data

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

OrbPairId : 7304856, Prediction : 15.089483

OPReactantPairId: 2966, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC(C)[CH:20](CC=C(C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 2266, Prediction : -1.307926

Neg data

CC(C)C(C[CH:10]=[C:11](C)C)Cl.CC(C)[CH:20](CC=C(C)C)[Cl:21]

OrbPairId : 4379607, Prediction : -1.006046

OPReactantPairId: 2775, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2040, Prediction : 21.219094

Neg data

C[C-:10]([C:11]#N)Br.C[C-](C#N)Br.[Br:20][Br:21].BrBr

OrbPairId : 3719481, Prediction : 24.827651

OPReactantPairId: 3595, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3372, Prediction : 11.776242

Neg data

CCN[C:20](=[O:21])C.CCNC(=O)C.[OH-:10].[OH-]

OrbPairId : 7041951, Prediction : 12.009784

OPReactantPairId: 1586, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[O:10])[OH:12].CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 734, Prediction : 9.942641

Neg data

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

OrbPairId : 255309, Prediction : 10.770347

OPReactantPairId: 2823, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2093, Prediction : 12.180077

Neg data

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

OrbPairId : 3982452, Prediction : 12.779932

CCC(=O)[CH:20](C)[Br:21].CCC(=O)C(C)Br.[OH-:10].[OH-]

OrbPairId : 3982323, Prediction : 14.125622

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

OrbPairId : 3981826, Prediction : 15.488222

OPReactantPairId: 3192, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2867, Prediction : 16.157858

Neg data

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

OrbPairId : 5399934, Prediction : 18.788345

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

OrbPairId : 5399873, Prediction : 16.461037

OPReactantPairId: 3593, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3369, Prediction : 14.506592

Neg data

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

OrbPairId : 6975817, Prediction : 15.490790

OPReactantPairId: 2488, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1722, Prediction : 24.250167

Neg data

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

OrbPairId : 2701624, Prediction : 24.435981

OPReactantPairId: 3472, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3235, Prediction : 13.319650

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

OrbPairId : 3238, Prediction : 13.779115

Neg data

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

OrbPairId : 6507134, Prediction : 14.548775

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

C[C:20](=[O:21])Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1634, Prediction : 9.520934

Neg data

[H:20][CH:21]([c:22]1[cH:23]cncc1)C(=O)C.CC(=O)Cc1ccncc1.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 2485525, Prediction : 9.862837

[H:20][CH:21](c1ccncc1)[C:22](=[O:23])C.CC(=O)Cc1ccncc1.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 2483396, Prediction : 10.883177

[H:20][CH2:21][C:22](=[O:23])Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 2483256, Prediction : 9.749984

CC(=O)Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 2477511, Prediction : 11.469582

OPReactantPairId: 2397, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[CH2-:10]c1ccncc1.[CH2-]c1ccncc1.[CH2:20]=[O:21].C=O

OrbPairId : 1618, Prediction : 11.386468

Neg data

[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1.C=O.C=O

OrbPairId : 2417405, Prediction : 11.469582

OPReactantPairId: 3512, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3276, Prediction : 14.275920

Neg data

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

OrbPairId : 6680004, Prediction : 14.852671

OPReactantPairId: 2273, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[CH2:10]=[C:11](CCC[CH2:20][Br:21])[O-:12].C=C(CCCCBr)[O-]

OrbPairId : 1482, Prediction : 15.379955

Neg data

[CH2:10]=[C:11](CCCCBr)[O-:12].C=C(CCC[CH2:20][Br:21])[O-]

OrbPairId : 1996337, Prediction : 15.918098

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 : 8.055661

Neg data

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

OrbPairId : 38713, Prediction : 8.248967

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

OrbPairId : 37963, Prediction : 8.961062

OPReactantPairId: 3478, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[C-]#CC[CH2:20][Br:21].[C-]#CCCBr.[OH-:10].[OH-]

OrbPairId : 3242, Prediction : 16.899558

Neg data

[C-:11]#[C:10]CCBr.[C-]#CC[CH2:20][Br:21].[OH-].[OH-]

OrbPairId : 6539675, Prediction : 18.111814

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 : 12.100228

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 : 12.272931

OPReactantPairId: 2524, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[N-:12][CH:11]=[CH:10]CC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 1763, Prediction : 16.263575

Neg data

[H:20][OH2+:21].C[N-:10]C=CCC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 2868427, Prediction : 18.280247

OPReactantPairId: 2570, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

[Li:11][CH:10](C)C=C.[Li]C(C)C=C.C1[CH2:20][O:21]1.C1CO1

OrbPairId : 1814, Prediction : 14.592952

Neg data

[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li]C(C)[CH:21]=[CH2:20].C1CO1.C1CO1

OrbPairId : 3055229, Prediction : 24.375339

[H:23][C:22]([Li])(C)[CH:21]=[CH2:20].[Li:13][CH:12](C)[CH:11]=[CH2:10].C1CO1.C1CO1

OrbPairId : 3054213, Prediction : 15.551422

[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li][CH:22]([CH3:23])[CH:21]=[CH2:20].C1CO1.C1CO1

OrbPairId : 3053640, Prediction : 17.345172

[Li:11][CH:10](C)C=C.[Li]C(C)[CH:21]=[CH2:20].C1CO1.C1CO1

OrbPairId : 3051316, Prediction : 19.873446

OPReactantPairId: 1547, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:10][CH:11]([CH+:20]C)OC.C[CH+]COC

OrbPairId : 1353, Prediction : 11.017913

Neg data

C[CH+:20]C[O:10]C.C[CH+]COC

OrbPairId : 192921, Prediction : 11.070306

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 19

Pos data

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

OrbPairId : 3506, Prediction : -12.332314

Neg data

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

OrbPairId : 7642067, Prediction : 5.568064

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

OrbPairId : 7642027, Prediction : 2.377398

[H:23][CH:22]1CCC2CCCCC2([NH+:21]1[H:20])[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 7641066, Prediction : -4.948864

[H:23][CH:22]1CCC2CCCCC2([NH+:21]1[H:20])[O-:10].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7641027, Prediction : -9.320496

[H:20][CH:21]1CC2CCCCC2([NH2+:23][CH2:22]1)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 7640868, Prediction : -1.224495

[H:20][CH:21]1CC2CCCCC2([NH2+:23][CH2:22]1)[O-:10].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7640820, Prediction : -3.618277

CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10].C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)[O-]

OrbPairId : 7640783, Prediction : -3.197606

CO.CO.C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)[O-:10].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7640743, Prediction : -4.489588

[H:23][CH:22]1CC2CCCCC2([NH2+][CH:21]1[H:20])[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 7640558, Prediction : -11.204891

[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].[H:10][O:11]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7392585, Prediction : -8.836171

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

OrbPairId : 7381320, Prediction : 8.836683

[H:20][CH:21]1CCC2CCCCC2([NH2+]1)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7381265, Prediction : -4.948582

C[OH:10].CO.C1CC[C:21]2(C(C1)CCC[NH2+:20]2)[O-].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7380576, Prediction : -9.707117

[H:23][CH:22]1CCC2CCCCC2([NH+:21]1[H:20])[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7380454, Prediction : -6.387717

[H:20][CH:21]1CC2CCCCC2([NH2+:23][CH2:22]1)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7380285, Prediction : -4.475593

C[OH:10].CO.C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)[O-].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7380223, Prediction : 2.031452

[H:20][NH+:21]1[CH2:22][CH2:23]CC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7380161, Prediction : -12.329811

C[OH:10].CO.C1CCC2(C(C1)C[CH2:20][CH2:21][NH2+]2)[O-].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7379797, Prediction : -10.073134

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

OrbPairId : 7376438, Prediction : -2.551775

OPReactantPairId: 1904, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][O+:21]=CC.CC=[OH+].[OH2:10].O

OrbPairId : 2813, Prediction : 15.621696

Neg data

C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 1050811, Prediction : 17.258748

OPReactantPairId: 2154, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)NC)Cc1ccccc1.CC[O-:10].CC[O-].CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 1349, Prediction : 12.763232

Neg data

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

OrbPairId : 1713800, Prediction : 12.893906

OPReactantPairId: 1963, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1136, Prediction : 5.544896

Neg data

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

OrbPairId : 1185295, Prediction : 7.143182

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[CH2:20]=[CH:21][CH:22]=[OH+:23].C=CC=[OH+].[OH2:10].O

OrbPairId : 1178, Prediction : 15.888433

Neg data

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

OrbPairId : 1306741, Prediction : 16.589561

C=C[CH:20]=[OH+:21].C=CC=[OH+].[OH2:10].O

OrbPairId : 1306394, Prediction : 16.923680

OPReactantPairId: 2782, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2047, Prediction : 9.313912

Neg data

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

OrbPairId : 3728973, Prediction : 13.674618

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

OrbPairId : 3728824, Prediction : 12.744338

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

OrbPairId : 3728791, Prediction : 14.621820

OPReactantPairId: 3374, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 3129, Prediction : 9.629696

Neg data

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

OrbPairId : 6182218, Prediction : 10.768399

OPReactantPairId: 3230, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cc[cH:11][cH:10]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 2960, Prediction : 14.802426

Neg data

C[CH+:20]C.C[CH+]C.CC(=O)c1cc[cH:10][c:11]2c1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 6111926, Prediction : 16.219321

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1[cH:10][cH:11]cc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5742064, Prediction : 16.238895

OPReactantPairId: 3527, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3292, Prediction : 14.622714

Neg data

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

OrbPairId : 6720607, Prediction : 14.782370

OPReactantPairId: 2788, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2053, Prediction : 24.398259

Neg data

[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4079451, Prediction : 25.168808

OPReactantPairId: 2474, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1706, Prediction : 10.199139

Neg data

CC(=O)C.CC(=O)C.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 2738908, Prediction : 11.469582

OPReactantPairId: 2314, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1525, Prediction : 10.813061

Neg data

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

OrbPairId : 2902395, Prediction : 10.963356

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 : 11.184916

Neg data

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

OrbPairId : 6335089, Prediction : 11.524787

OPReactantPairId: 2043, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1225, Prediction : 10.012776

Neg data

[H:20][OH2+:21].C=CC[OH:10].C=CCO.[OH3+]

OrbPairId : 1426238, Prediction : 13.038364

OPReactantPairId: 2000, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C=CC=[O:10].C=CC=O.[OH3+]

OrbPairId : 1176, Prediction : 4.194939

Neg data

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

OrbPairId : 1278759, Prediction : 5.901968

OPReactantPairId: 3414, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3173, Prediction : 8.421355

Neg data

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

OrbPairId : 6289356, Prediction : 10.115487

OPReactantPairId: 3680, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3467, Prediction : 11.487513

Neg data

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

OrbPairId : 7303211, Prediction : 16.021851

OPReactantPairId: 3497, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]c1ccncc1.c1cnccc1O.[OH-:10].[OH-]

OrbPairId : 3261, Prediction : 11.902892

Neg data

[H:20][O:21][c:22]1[cH:23]cncc1.c1cnccc1O.[OH-:10].[OH-]

OrbPairId : 6767483, Prediction : 11.949285

OPReactantPairId: 2337, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2558, Prediction : 7.053097

Neg data

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

OrbPairId : 2425649, Prediction : 7.873356

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

OrbPairId : 2424538, Prediction : 9.296919

OPReactantPairId: 3481, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3245, Prediction : 13.934919

Neg data

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

OrbPairId : 6548613, Prediction : 14.678782

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 : 16.220754

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 : 16.798786

OPReactantPairId: 2273, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[CH2:10]=[C:11](CCC[CH2:20][Br:21])[O-:12].C=C(CCCCBr)[O-]

OrbPairId : 2493, Prediction : 15.753700

Neg data

[CH2:10]=[C:11](CCCCBr)[O-:12].C=C(CCC[CH2:20][Br:21])[O-]

OrbPairId : 1993466, Prediction : 16.288728

OPReactantPairId: 1585, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 733, Prediction : 14.194922

Neg data

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

OrbPairId : 247126, Prediction : 15.704273

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 : 6.905362

Neg data

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

OrbPairId : 18199, Prediction : 6.967505

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

OrbPairId : 16996, Prediction : 11.320357

OPReactantPairId: 2312, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1523, Prediction : 9.450166

Neg data

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

OrbPairId : 2605481, Prediction : 10.565756

OPReactantPairId: 2252, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2310, Prediction : 7.969310

Neg data

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

OrbPairId : 1919476, Prediction : 8.888105

OPReactantPairId: 2829, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2100, Prediction : 9.466618

Neg data

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

OrbPairId : 4036259, Prediction : 13.096481

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

OrbPairId : 4036100, Prediction : 13.697284

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

OrbPairId : 4035226, Prediction : 13.126049

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

OrbPairId : 4035133, Prediction : 14.241740

OPReactantPairId: 1701, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC(C)[CH+:20]OC.CC(C)[CH+]OC.[Br-:10].[Br-]

OrbPairId : 855, Prediction : 19.336195

Neg data

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

OrbPairId : 603880, Prediction : 21.103966

OPReactantPairId: 1584, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 732, Prediction : 6.752016

Neg data

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

OrbPairId : 245246, Prediction : 8.745601

OPReactantPairId: 3596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3373, Prediction : 12.172819

Neg data

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

OrbPairId : 6991390, Prediction : 12.215349

OPReactantPairId: 2803, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2069, Prediction : 11.571669

Neg data

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

OrbPairId : 3793911, Prediction : 12.621142

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

OrbPairId : 3793866, Prediction : 11.700980

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 3336, Prediction : 14.379683

Neg data

[H:20][C:21]1(CCCC[CH:22]1[Br:23])C.CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 6860357, Prediction : 14.657398

OPReactantPairId: 1671, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20]1C[OH+:21]1.CC1C[OH+]1.[OH2:10].O

OrbPairId : 824, Prediction : 18.999516

Neg data

[H:20][O+:21]1CC1C.CC1C[OH+]1.[OH2:10].O

OrbPairId : 469053, Prediction : 20.389022

OPReactantPairId: 2507, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)C)Cc1ccccc1.CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O

OrbPairId : 1744, Prediction : 12.701815

Neg data

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

OrbPairId : 4201434, Prediction : 12.860020

OPReactantPairId: 2806, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2072, Prediction : 9.254822

Neg data

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

OrbPairId : 3891813, Prediction : 10.061205

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

OrbPairId : 3821224, Prediction : 10.095135

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

OrbPairId : 3820237, Prediction : 11.588253

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

OrbPairId : 3819737, Prediction : 12.698560

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

OrbPairId : 3819679, Prediction : 14.815613

OPReactantPairId: 3641, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1CCCC[C:22]1=[O:23].C1CCC(=O)CC1.[OH-:10].[OH-]

OrbPairId : 3424, Prediction : 10.969844

Neg data

C1CC[C:20](=[O:21])CC1.C1CCC(=O)CC1.[OH-:10].[OH-]

OrbPairId : 7094464, Prediction : 11.871294