Misranked Orb Pair Display

OPReactantPairId: 3657, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 15.202733

Neg data

[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 : 15.414464

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

OrbPairId : 7713739, Prediction : 15.211520

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 : 18.227687

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 : 20.961481

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 : 15.102094

Neg data

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

OrbPairId : 3703484, Prediction : 15.518215

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 : 20.081783

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 : 21.476550

[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 : 21.478231

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 : 20.762961

Neg data

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

OrbPairId : 658041, Prediction : 21.841637

OPReactantPairId: 1904, ReactionConditionsId: 8

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 1993, Prediction : 21.387084

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

OrbPairId : 1990, Prediction : 11.377595

Neg data

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

OrbPairId : 1061103, Prediction : 11.796983

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

OrbPairId : 1060996, Prediction : 19.597431

OPReactantPairId: 3557, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3325, Prediction : 16.531820

Neg data

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

OrbPairId : 6844453, Prediction : 17.012232

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

OrbPairId : 6844315, Prediction : 16.898365

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 : 21.309311

Neg data

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

OrbPairId : 8843847, Prediction : 21.843653

OPReactantPairId: 3226, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2956, Prediction : -1.465022

Neg data

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

OrbPairId : 5305521, Prediction : -0.231253

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 : 14.002240

Neg data

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

OrbPairId : 3754242, Prediction : 14.396434

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 : 18.519958

Neg data

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

OrbPairId : 119700, Prediction : 18.829751

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 : 26.789008

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 : 28.132704

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 : 27.997380

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 : 15.368465

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 : 17.385403

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

OrbPairId : 3834731, Prediction : 16.613162

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

OrbPairId : 3834403, Prediction : 18.203514

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 : 19.666657

[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 : 20.073850

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 : 19.834693

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 : 14.050838

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 : 15.445365

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1071, Prediction : 20.003169

Neg data

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

OrbPairId : 1048670, Prediction : 21.729907

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 : 13.003970

Neg data

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

OrbPairId : 6662144, Prediction : 15.799625

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 : 26.786132

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 : 27.800159

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 : 14.765711

Neg data

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

OrbPairId : 3853971, Prediction : 15.132198

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 : 12.932112

Neg data

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

OrbPairId : 6537220, Prediction : 13.121357

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 : 14.825379

Neg data

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

OrbPairId : 6894479, Prediction : 15.592081

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 : 26.492737

Neg data

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

OrbPairId : 4922, Prediction : 26.613900

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 : 8.857023

Neg data

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

OrbPairId : 1921881, Prediction : 10.457124

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 : 9.434543

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 : 9.709677

[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 : 14.462197

[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 : 14.495209

[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 : 10.012358

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

OrbPairId : 2166955, Prediction : 9.485131

OPReactantPairId: 3009, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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 : 24.070885

Neg data

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

OrbPairId : 4450760, Prediction : 25.710822

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 : 16.376200

Neg data

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

OrbPairId : 6008173, Prediction : 17.560626

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 : 26.849041

Neg data

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

OrbPairId : 5625704, Prediction : 28.342229

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

OrbPairId : 5281028, Prediction : 28.484010

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 : 20.654975

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 : 21.151244

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 : 14.614762

Neg data

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

OrbPairId : 6569369, Prediction : 15.955561

OPReactantPairId: 3692, ReactionConditionsId: 1

NumPos: 1, numNeg: 35

Pos data

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

OrbPairId : 3482, Prediction : -14.547928

Neg data

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

OrbPairId : 7364860, Prediction : -11.469591

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

OrbPairId : 7364404, Prediction : -12.660213

[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 : -11.223968

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

OrbPairId : 7362015, Prediction : -0.763326

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

OrbPairId : 7361801, Prediction : -11.939594

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

OrbPairId : 7361561, Prediction : 13.680376

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

OrbPairId : 7361518, Prediction : -5.249724

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

OrbPairId : 7361479, Prediction : -14.425243

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

OrbPairId : 7361096, Prediction : -1.015989

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

OrbPairId : 7360741, Prediction : -7.201863

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

OrbPairId : 7360709, Prediction : -10.959715

[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 : -4.345947

[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 : 0.129644

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

OrbPairId : 7360494, Prediction : 4.909505

[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 : -0.882238

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

OrbPairId : 7360379, Prediction : -13.075214

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

OrbPairId : 7360290, Prediction : -3.748029

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

OrbPairId : 7358106, Prediction : -14.061781

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

OrbPairId : 7339715, Prediction : -14.281331

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

OrbPairId : 7339425, Prediction : 8.255521

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

OrbPairId : 7339385, Prediction : 6.407220

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

OrbPairId : 7338363, Prediction : -6.606212

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

OrbPairId : 7338309, Prediction : -10.859096

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

OrbPairId : 7337513, Prediction : -12.384156

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

OrbPairId : 7337422, Prediction : -13.801764

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

OrbPairId : 7365405, Prediction : -6.701728

[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 : -2.994093

[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 : -6.996770

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

OrbPairId : 7337094, Prediction : -0.230351

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

OrbPairId : 7337040, Prediction : -1.955483

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

OrbPairId : 7336979, Prediction : -5.358288

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

OrbPairId : 7336939, Prediction : -6.003149

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

OrbPairId : 7336892, Prediction : -6.463843

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

OrbPairId : 7336838, Prediction : -10.571810

[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 : -13.181945

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 : 14.889336

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 : 15.733914

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

OrbPairId : 6605466, Prediction : 15.550119

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 : 14.926562

Neg data

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

OrbPairId : 7358748, Prediction : 23.265042

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 : 19.404179

Neg data

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

OrbPairId : 1458030, Prediction : 19.708967

OPReactantPairId: 1649, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 804, Prediction : 10.921655

Neg data

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

OrbPairId : 482871, Prediction : 16.172884

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 : 13.776877

Neg data

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

OrbPairId : 1439691, Prediction : 17.175562

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 : 27.203518

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 : 27.331916

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 : 14.701909

Neg data

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

OrbPairId : 6920649, Prediction : 15.501871

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 : 15.451544

Neg data

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

OrbPairId : 6772632, Prediction : 16.424994

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 : 13.556891

Neg data

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

OrbPairId : 3883669, Prediction : 21.175079

[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 : 17.527322

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

OrbPairId : 3883449, Prediction : 18.045134

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 : 25.193611

Neg data

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

OrbPairId : 469053, Prediction : 25.591841

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 : 13.114665

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 : 13.546200

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 : 13.445095

Neg data

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

OrbPairId : 7152319, Prediction : 14.437714

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

OrbPairId : 7152261, Prediction : 15.162689

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 : 12.046991

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 : 13.336305

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 : 13.883553

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 : 12.857482

[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 : 12.314035

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 : 16.389408

Neg data

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

OrbPairId : 7024710, Prediction : 16.680115

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

OrbPairId : 7024178, Prediction : 16.938294

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 : 17.931145

Neg data

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

OrbPairId : 1775365, Prediction : 18.337053

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

OrbPairId : 1775303, Prediction : 18.402162

OPReactantPairId: 3640, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3423, Prediction : 19.187629

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

OrbPairId : 3422, Prediction : 17.646040

Neg data

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

OrbPairId : 7090232, Prediction : 17.821717

OPReactantPairId: 3665, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3452, Prediction : 12.812308

Neg data

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

OrbPairId : 7186710, Prediction : 13.551768

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 : 5.229582

Neg data

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

OrbPairId : 3598652, Prediction : 10.000727

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

OrbPairId : 3598575, Prediction : 10.979595

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

OrbPairId : 3598534, Prediction : 5.788248

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

OrbPairId : 3597852, Prediction : 6.258625

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

OrbPairId : 3599848, Prediction : 5.558086

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

OrbPairId : 3599462, Prediction : 7.677515

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

OrbPairId : 3599382, Prediction : 6.388749

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

OrbPairId : 3536441, Prediction : 6.669486

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

OrbPairId : 3536166, Prediction : 7.859365

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

OrbPairId : 3536142, Prediction : 8.097903

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

OrbPairId : 3535992, Prediction : 5.424855

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

OrbPairId : 3535877, Prediction : 8.040110

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 : 16.994513

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

OrbPairId : 3238, Prediction : 18.947113

Neg data

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

OrbPairId : 6507134, Prediction : 19.130549

OPReactantPairId: 3643, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3426, Prediction : 15.044911

Neg data

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

OrbPairId : 7110779, Prediction : 15.209331

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

OrbPairId : 7106775, Prediction : 15.912779

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

OrbPairId : 7106652, Prediction : 15.586170

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 : 20.912057

Neg data

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

OrbPairId : 5953687, Prediction : 20.972349

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

OrbPairId : 5697527, Prediction : 21.227776

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 : 12.865699

Neg data

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

OrbPairId : 6707480, Prediction : 16.258040

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 : 0.602038

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 : 1.508716

OPReactantPairId: 3704, ReactionConditionsId: 1

NumPos: 1, numNeg: 34

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 : -14.366235

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 : 9.310624

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

OrbPairId : 7448147, Prediction : 7.419179

[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 : -6.024455

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

OrbPairId : 7447106, Prediction : -10.298800

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

OrbPairId : 7445431, Prediction : -14.087062

[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 : -2.332295

[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 : -6.366294

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

OrbPairId : 7444752, Prediction : -0.066281

[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 : -1.794398

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

OrbPairId : 7444648, Prediction : -4.791476

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

OrbPairId : 7444596, Prediction : -5.190213

[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 : -5.844632

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

OrbPairId : 7444493, Prediction : -9.966022

[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 : -12.065200

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

OrbPairId : 7443865, Prediction : -14.115969

[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 : -6.301129

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

OrbPairId : 7349914, Prediction : -11.304934

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

OrbPairId : 7348778, Prediction : -12.314071

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

OrbPairId : 7348523, Prediction : -10.992224

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

OrbPairId : 7344790, Prediction : 14.336294

[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 : -4.288203

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

OrbPairId : 7344694, Prediction : -14.203108

[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 : -0.878124

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

OrbPairId : 7343279, Prediction : -9.677360

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

OrbPairId : 7343089, Prediction : -13.230344

[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 : -4.086235

[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 : 0.233299

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

OrbPairId : 7342803, Prediction : 4.838053

[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 : -0.702672

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

OrbPairId : 7342640, Prediction : -12.321434

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

OrbPairId : 7342531, Prediction : -3.675253

[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 : -0.763326

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

OrbPairId : 7342231, Prediction : -11.939594

[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].[CH3:11][OH:10].CO

OrbPairId : 7339051, Prediction : -13.509146

OPReactantPairId: 2714, ReactionConditionsId: 1

NumPos: 1, numNeg: 27

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 : 3.688444

Neg data

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

OrbPairId : 3655951, Prediction : 4.078265

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

OrbPairId : 3655872, Prediction : 11.930009

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

OrbPairId : 3655579, Prediction : 4.352795

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

OrbPairId : 3654527, Prediction : 8.925997

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

OrbPairId : 3654448, Prediction : 8.230506

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

OrbPairId : 3654382, Prediction : 15.585893

[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 : 10.954725

[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 : 9.196312

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

OrbPairId : 3653662, Prediction : 16.768747

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

OrbPairId : 3653572, Prediction : 15.115738

[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 : 16.399105

[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 : 13.922800

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

OrbPairId : 3653100, Prediction : 14.436773

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

OrbPairId : 3653022, Prediction : 14.764629

[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 : 6.770495

[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 : 5.043321

[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 : 6.425562

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

OrbPairId : 3570955, Prediction : 7.908640

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

OrbPairId : 3570324, Prediction : 13.074671

[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 : 12.591935

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

OrbPairId : 3569942, Prediction : 18.947442

[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 : 18.686943

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

OrbPairId : 3569699, Prediction : 18.576191

[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 : 5.053378

[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 : 6.908491

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

OrbPairId : 3568972, Prediction : 3.782450

[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 : 8.075381

OPReactantPairId: 1915, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1083, Prediction : 19.924682

Neg data

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

OrbPairId : 1078641, Prediction : 23.815152

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 : 11.312042

[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 : 12.949221

Neg data

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

OrbPairId : 169665, Prediction : 13.034394

OPReactantPairId: 2768, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2033, Prediction : 17.435452

Neg data

[H:20][CH2:21][C:22](=C)[NH+:23]1CCCC1.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3803914, Prediction : 18.319864

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 : 22.112876

Neg data

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

OrbPairId : 6939274, Prediction : 22.389093

OPReactantPairId: 2784, ReactionConditionsId: 7

NumPos: 1, numNeg: 13

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 : 12.847515

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 : 17.397567

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

OrbPairId : 3868910, Prediction : 13.643982

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

OrbPairId : 3868706, Prediction : 13.091629

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

OrbPairId : 3868575, Prediction : 15.615186

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 : 27.930711

[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 : 21.645920

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

OrbPairId : 3867923, Prediction : 14.655190

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

OrbPairId : 3858504, Prediction : 13.019075

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

OrbPairId : 3872725, Prediction : 14.339546

[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 : 21.556399

[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 : 19.931619

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 : 15.716246

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

OrbPairId : 3774280, Prediction : 15.543730

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 : 12.128996

Neg data

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

OrbPairId : 4097074, Prediction : 12.602187

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 : 22.216069

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

OrbPairId : 3072, Prediction : 20.811781

Neg data

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

OrbPairId : 5803954, Prediction : 21.167194

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

OrbPairId : 5778479, Prediction : 23.549098

OPReactantPairId: 3705, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 14.845281

Neg data

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

OrbPairId : 7495784, Prediction : 21.443676

OPReactantPairId: 2774, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2039, Prediction : 9.970873

Neg data

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

OrbPairId : 3712847, Prediction : 10.740553

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

OrbPairId : 3708787, Prediction : 12.480656

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

OrbPairId : 3708756, Prediction : 11.912187

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

OrbPairId : 3708607, Prediction : 17.510500

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

OrbPairId : 3708577, Prediction : 21.310314

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 : 18.075336

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 : 18.511487

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 : 19.733512

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 : 21.156218

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 : 21.151184

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 : 13.777874

Neg data

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

OrbPairId : 1444993, Prediction : 15.849899

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

OrbPairId : 1410175, Prediction : 17.877919

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 : 31.753787

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 : 33.268411

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 : 10.866112

Neg data

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

OrbPairId : 6375694, Prediction : 11.065675

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

OrbPairId : 6375137, Prediction : 12.363768

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 : 20.332613

Neg data

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

OrbPairId : 6919771, Prediction : 20.543473

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 : 20.854145

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 : 21.203771

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 : 20.188786

Neg data

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

OrbPairId : 652515, Prediction : 21.404753

OPReactantPairId: 3179, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2777, Prediction : 28.026283

Neg data

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

OrbPairId : 5355328, Prediction : 28.200642

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 : 16.525007

Neg data

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

OrbPairId : 1714055, Prediction : 16.868276

OPReactantPairId: 2337, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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 : 8.386711

Neg data

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

OrbPairId : 2428641, Prediction : 8.759103

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

OrbPairId : 2427409, Prediction : 8.826240

[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 : 10.174068

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 : 12.204796

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 : 19.658889

Neg data

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

OrbPairId : 3635359, Prediction : 21.323075

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 : 15.999971

Neg data

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

OrbPairId : 7261514, Prediction : 17.169475

OPReactantPairId: 1915, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2816, Prediction : 20.330916

Neg data

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

OrbPairId : 1078651, Prediction : 24.347013

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 : 12.079049

Neg data

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

OrbPairId : 3451428, Prediction : 12.310344

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 : 24.368563

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 : 24.460690

OPReactantPairId: 2121, ReactionConditionsId: 6

NumPos: 1, numNeg: 10

Pos data

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

OrbPairId : 1312, Prediction : 0.338241

Neg data

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

OrbPairId : 1578088, Prediction : 1.264921

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

OrbPairId : 1577240, Prediction : 16.272102

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

OrbPairId : 1577183, Prediction : 16.095095

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

OrbPairId : 1576778, Prediction : 1.722455

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

OrbPairId : 1576554, Prediction : 4.821455

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

OrbPairId : 1576476, Prediction : 1.377626

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

OrbPairId : 1559636, Prediction : 4.297922

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

OrbPairId : 1559514, Prediction : 20.863053

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

OrbPairId : 1559126, Prediction : 7.759061

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

OrbPairId : 1559027, Prediction : 2.507861

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 : 20.798124

Neg data

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

OrbPairId : 1122665, Prediction : 21.143367

OPReactantPairId: 2639, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1888, Prediction : 16.347810

Neg data

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

OrbPairId : 3307723, Prediction : 19.166868

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

OrbPairId : 3307553, Prediction : 16.756226

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 : 18.165861

Neg data

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

OrbPairId : 6875807, Prediction : 18.533102

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 : 27.586854

[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 : 27.082769

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 : 27.106300

[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 : 27.597706

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 : 11.102742

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 : 12.403598

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 : 12.950029

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 : 11.916832

[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 : 11.374899

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 : 12.756571

Neg data

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

OrbPairId : 7189792, Prediction : 14.952094

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 : 16.152620

Neg data

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

OrbPairId : 1390290, Prediction : 16.178733

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 : 16.475423

Neg data

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

OrbPairId : 7073082, Prediction : 17.062698

OPReactantPairId: 3635, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3416, Prediction : 14.516425

Neg data

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

OrbPairId : 7137726, Prediction : 14.604980

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

OrbPairId : 7137676, Prediction : 14.582348

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 : 20.870257

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

OrbPairId : 3478, Prediction : 17.059790

Neg data

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

OrbPairId : 7304856, Prediction : 18.710529

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 : 31.989727

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 : 32.529218

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 : 25.131377

Neg data

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

OrbPairId : 3719481, Prediction : 28.923989

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 : 14.286301

Neg data

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

OrbPairId : 252376, Prediction : 14.729699

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 : 16.766427

Neg data

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

OrbPairId : 3982452, Prediction : 17.404995

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

OrbPairId : 3982323, Prediction : 18.119997

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

OrbPairId : 3981826, Prediction : 18.913889

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 : 16.092335

Neg data

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

OrbPairId : 6991390, Prediction : 16.406348

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 : 29.762575

Neg data

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

OrbPairId : 2701624, Prediction : 29.887750

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 1634, Prediction : 13.435570

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 : 14.064785

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

OrbPairId : 2483396, Prediction : 15.269373

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

OrbPairId : 2483256, Prediction : 14.060137

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

OrbPairId : 2477511, Prediction : 15.445365

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

OrbPairId : 2475110, Prediction : 13.540811

OPReactantPairId: 2397, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1618, Prediction : 15.415348

Neg data

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

OrbPairId : 2417405, Prediction : 15.445365

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 : 18.107309

Neg data

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

OrbPairId : 6680004, Prediction : 18.483841

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 : 20.019718

Neg data

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

OrbPairId : 1996337, Prediction : 20.140805

OPReactantPairId: 3192, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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 : 21.176971

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 : 23.109227

OPReactantPairId: 3478, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3242, Prediction : 21.560298

Neg data

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

OrbPairId : 6539675, Prediction : 22.989875

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 : 19.183181

Neg data

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

OrbPairId : 2868427, Prediction : 19.612332

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 : 21.431245

Neg data

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

OrbPairId : 3055229, Prediction : 32.879876

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

OrbPairId : 3054213, Prediction : 22.311580

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

OrbPairId : 3053640, Prediction : 24.304631

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

OrbPairId : 3051316, Prediction : 27.881967

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 31

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 : -13.944600

Neg data

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

OrbPairId : 7642067, Prediction : 9.372895

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

OrbPairId : 7642027, Prediction : 7.087639

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

OrbPairId : 7641066, Prediction : -3.071602

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

OrbPairId : 7641027, Prediction : -7.575112

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

OrbPairId : 7640868, Prediction : -0.790427

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

OrbPairId : 7640820, Prediction : -2.362026

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

OrbPairId : 7640783, Prediction : -5.382739

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

OrbPairId : 7640743, Prediction : -5.231052

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

OrbPairId : 7640675, Prediction : -12.143822

[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 : -12.040969

[H:20][CH:21]1C[NH2+]C2(CCCCC2[CH:22]1[H:23])[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 7640026, Prediction : -13.633657

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

OrbPairId : 7638119, Prediction : -13.213747

[H:20][NH+:21]1CCCC2[C:22]1([CH2:23]CCC2)[O-:10].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7637541, Prediction : -12.631376

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

OrbPairId : 7635770, Prediction : -13.719091

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

OrbPairId : 7392585, Prediction : -6.612987

[H:23][CH:22]1CCC2CCCCC2([NH+:21]1[H:20])[O-].[H:10][O:11]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7391658, Prediction : -11.846595

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

OrbPairId : 7376118, Prediction : -11.939594

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

OrbPairId : 7381320, Prediction : 13.268344

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

OrbPairId : 7381265, Prediction : -4.652865

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 : -8.916507

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

OrbPairId : 7380517, Prediction : -13.028739

[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 : -4.762018

[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 : -2.621797

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

OrbPairId : 7380223, Prediction : 3.588318

[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 : -10.110628

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

OrbPairId : 7380046, Prediction : -12.950451

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 : -9.698879

[H:20][CH:21]1C[NH2+]C2(CCCCC2[CH:22]1[H:23])[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7379624, Prediction : -13.526885

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

OrbPairId : 7378167, Prediction : -10.881903

[H:20][NH+:21]1CCCC2[C:22]1([CH2:23]CCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7377721, Prediction : -10.366707

[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 : -0.763326

OPReactantPairId: 1904, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2813, Prediction : 20.586173

Neg data

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

OrbPairId : 1050811, Prediction : 22.173291

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 : 15.215002

Neg data

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

OrbPairId : 1712238, Prediction : 15.333683

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 : 8.182850

Neg data

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

OrbPairId : 1185295, Prediction : 10.100813

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1178, Prediction : 21.914442

Neg data

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

OrbPairId : 1306394, Prediction : 21.924689

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 : 13.135638

Neg data

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

OrbPairId : 3728973, Prediction : 17.213378

[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 : 17.331061

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

OrbPairId : 3728791, Prediction : 18.680389

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 : 12.878673

Neg data

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

OrbPairId : 6182218, Prediction : 14.618370

OPReactantPairId: 2278, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1486, Prediction : 8.605498

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 : 13.016025

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

OrbPairId : 2172146, Prediction : 8.754519

[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 : 12.977974

OPReactantPairId: 2788, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

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 : 29.844864

Neg data

[H:20][C:21](=CC1CCCCC1Br)C.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4079651, Prediction : 29.970936

[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 : 30.804596

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 : 14.143581

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 : 15.445365

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 : 13.697543

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 : 13.837243

OPReactantPairId: 3416, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3176, Prediction : 12.146184

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 : 15.022023

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

OrbPairId : 6334405, Prediction : 13.680667

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

OrbPairId : 6333926, Prediction : 12.593331

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 : 12.276208

Neg data

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

OrbPairId : 1426238, Prediction : 15.886456

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 : 5.513588

Neg data

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

OrbPairId : 1278759, Prediction : 6.126309

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 : 13.378155

Neg data

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

OrbPairId : 7303211, Prediction : 22.204361

OPReactantPairId: 2337, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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 : 9.476387

Neg data

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

OrbPairId : 2428380, Prediction : 10.064332

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

OrbPairId : 2427149, Prediction : 9.998593

[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 : 11.449706

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 : 13.207635

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 : 20.580817

Neg data

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

OrbPairId : 1993466, Prediction : 20.687938

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 : 19.191823

Neg data

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

OrbPairId : 247126, Prediction : 20.011047

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 : 10.732433

Neg data

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

OrbPairId : 16996, Prediction : 15.997205

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 : 10.391699

Neg data

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

OrbPairId : 1919476, Prediction : 11.229902

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 : 13.005190

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 : 17.527552

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

OrbPairId : 4036100, Prediction : 17.215548

[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 : 17.520884

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 : 17.944207

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 : 24.752541

Neg data

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

OrbPairId : 603880, Prediction : 27.136043

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 : 10.985968

Neg data

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

OrbPairId : 245246, Prediction : 11.617893

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 : 16.091089

Neg data

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

OrbPairId : 3794288, Prediction : 16.761475

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

OrbPairId : 3793911, Prediction : 17.008285

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 : 18.965963

Neg data

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

OrbPairId : 6860357, Prediction : 19.170062

OPReactantPairId: 3230, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2960, Prediction : 19.826008

Neg data

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

OrbPairId : 6111926, Prediction : 21.535405

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

OrbPairId : 5742064, Prediction : 21.524932

C[CH+:20]C.C[CH+]C.CC(=O)[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5643595, Prediction : 19.917129

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 : 13.087974

Neg data

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

OrbPairId : 3891813, Prediction : 14.273476

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

OrbPairId : 3821224, Prediction : 14.543093

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

OrbPairId : 3820237, Prediction : 15.237828

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

OrbPairId : 3819737, Prediction : 17.305758

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

OrbPairId : 3819679, Prediction : 18.935346

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 : 14.371686

Neg data

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

OrbPairId : 7094464, Prediction : 15.536675