Misranked Orb Pair Display

OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 668, Prediction : -51.221636

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 667, Prediction : -51.242068

Neg data

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9568809, Prediction : -51.074851

OPReactantPairId: 3220, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2949, Prediction : -68.033720

Neg data

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

OrbPairId : 13278692, Prediction : -67.681534

[H:20][O:21]N.CC(=O)C.CC(=O)C.[NH2:10]O

OrbPairId : 13277143, Prediction : -67.178063

OPReactantPairId: 2424, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1651, Prediction : -50.386441

Neg data

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

OrbPairId : 11306170, Prediction : -47.796973

OPReactantPairId: 2464, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1697, Prediction : -42.251079

Neg data

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

OrbPairId : 11384751, Prediction : -39.327766

OPReactantPairId: 2409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2442, Prediction : -45.998183

Neg data

[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 12346067, Prediction : -44.991496

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 11

Pos data

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

OrbPairId : 2955, Prediction : -72.695803

Neg data

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

OrbPairId : 13291509, Prediction : -67.681534

[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 13291331, Prediction : -44.329464

C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 13291315, Prediction : -62.065967

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

OrbPairId : 13291227, Prediction : -70.841791

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

OrbPairId : 13291210, Prediction : -66.805340

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

OrbPairId : 13290285, Prediction : -67.178063

[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 13290081, Prediction : -42.924768

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

OrbPairId : 13290064, Prediction : -63.134441

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

OrbPairId : 13289980, Prediction : -65.264417

[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 13285346, Prediction : -56.746551

C[C:20](=[NH+:21][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 13285317, Prediction : -71.998815

OPReactantPairId: 2703, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1958, Prediction : -41.317990

Neg data

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

OrbPairId : 12188913, Prediction : -40.420772

OPReactantPairId: 2493, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10].CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 1729, Prediction : -45.207546

Neg data

[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O.CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 11780978, Prediction : -42.870375

OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 959, Prediction : -53.709495

Neg data

[H:20][OH2+:21].COC=Cc1ccc[cH:11][cH:10]1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9989749, Prediction : -52.565783

[H:20][OH2+:21].COC=Cc1c[cH:13][cH:12][cH:11][cH:10]1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9942652, Prediction : -52.825998

[H:20][OH2+:21].COC=Cc1c[cH:11][cH:10]cc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9938948, Prediction : -52.187576

[H:20][OH2+:21].COC=C[c:13]1[cH:12][cH:11][cH:10]cc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9886797, Prediction : -52.345469

[H:20][OH2+:21].CO[CH:10]=[CH:11][c:12]1[cH:13]cccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9873432, Prediction : -46.977153

[H:20][OH2+:21].CO[CH:13]=[CH:12][c:11]1[cH:10]cccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9778894, Prediction : -53.104899

[H:20][OH2+:21].CO[CH:10]=[CH:11]c1ccccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9762341, Prediction : -47.019539

[H:20][OH2+:21].C[O:10]C=Cc1ccccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 9742872, Prediction : -47.122010

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 : -46.992452

Neg data

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

OrbPairId : 12614610, Prediction : -40.021050

OPReactantPairId: 2801, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2067, Prediction : -43.609952

Neg data

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

OrbPairId : 12281533, Prediction : -40.082282

OPReactantPairId: 1761, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 920, Prediction : -40.854082

Neg data

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

OrbPairId : 9917385, Prediction : -39.316703

[CH2:20]1C([OH+:21]1)CC[OH:10].C1C([OH+]1)CCO.C1C(O1)CCO.C1C(O1)CCO

OrbPairId : 9769921, Prediction : -38.982334

OPReactantPairId: 1715, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[C:10](=[CH:11][O:12]C)C.CC(=COC)C.[OH3+]

OrbPairId : 871, Prediction : -48.607679

Neg data

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

OrbPairId : 9569363, Prediction : -47.046658

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

OrbPairId : 9556951, Prediction : -42.382647

OPReactantPairId: 2622, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1870, Prediction : -42.478548

Neg data

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

OrbPairId : 11859154, Prediction : -38.722512

OPReactantPairId: 3226, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2956, Prediction : -68.177655

Neg data

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

OrbPairId : 13285291, Prediction : -67.681534

[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 13284588, Prediction : -67.178063

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 2951, Prediction : -67.986484

Neg data

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

OrbPairId : 13282241, Prediction : -67.681534

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

OrbPairId : 13281931, Prediction : -62.248812

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

OrbPairId : 13277492, Prediction : -62.629693

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

OrbPairId : 13277475, Prediction : -61.177906

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

OrbPairId : 13276892, Prediction : -58.048463

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

OrbPairId : 13276874, Prediction : -67.246752

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

OrbPairId : 13276851, Prediction : -55.469655

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

OrbPairId : 13280905, Prediction : -67.178063

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

OrbPairId : 13280615, Prediction : -62.778106

OPReactantPairId: 3228, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 2958, Prediction : -67.461892

Neg data

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

OrbPairId : 13306979, Prediction : -63.342265

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

OrbPairId : 13306938, Prediction : -61.859464

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

OrbPairId : 13305052, Prediction : -58.706930

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

OrbPairId : 13304963, Prediction : -55.855220

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

OrbPairId : 13319348, Prediction : -61.720232

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

OrbPairId : 13316919, Prediction : -67.178063

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

OrbPairId : 13316113, Prediction : -62.535785

OPReactantPairId: 2699, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1954, Prediction : -43.366692

Neg data

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

OrbPairId : 12358437, Prediction : -41.264344

OPReactantPairId: 2817, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2088, Prediction : -43.663992

Neg data

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

OrbPairId : 13455555, Prediction : -41.885925

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 : -44.244689

Neg data

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

OrbPairId : 14906002, Prediction : -43.421893

OPReactantPairId: 2409, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 1631, Prediction : -47.402698

Neg data

[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 12300842, Prediction : -46.377677

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : -58.184296

Neg data

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

OrbPairId : 15194093, Prediction : -53.642966

OPReactantPairId: 2924, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 2202, Prediction : -65.869974

Neg data

[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 12779765, Prediction : -62.738718

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 12778341, Prediction : -65.022934

OPReactantPairId: 2093, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1282, Prediction : -37.530431

Neg data

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

OrbPairId : 10353003, Prediction : -35.261298

OPReactantPairId: 3149, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

CO[c:13]1cc([cH:10][cH:11][c:12]1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2725, Prediction : -65.912928

Neg data

COc1[cH:10][c:11]([cH:12][cH:13]c1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 13269425, Prediction : -64.567822

OPReactantPairId: 1694, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 849, Prediction : -53.647801

Neg data

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

OrbPairId : 9532259, Prediction : -47.697398

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

OrbPairId : 9520815, Prediction : -46.820500

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2242, Prediction : -43.847019

Neg data

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

OrbPairId : 11608706, Prediction : -38.381781

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

OrbPairId : 11608522, Prediction : -32.570569

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

OrbPairId : 11608495, Prediction : -36.067552

OPReactantPairId: 2671, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1926, Prediction : -50.252193

Neg data

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

OrbPairId : 12036473, Prediction : -48.224471

OPReactantPairId: 1524, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2714, Prediction : -52.040260

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2713, Prediction : -52.042398

Neg data

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9538824, Prediction : -51.890263

OPReactantPairId: 3419, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3179, Prediction : -35.748358

Neg data

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

OrbPairId : 14066215, Prediction : -35.327942

OPReactantPairId: 2545, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1784, Prediction : -48.530216

[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1785, Prediction : -48.954752

Neg data

CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 12196721, Prediction : -43.355792

OPReactantPairId: 1654, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 807, Prediction : -65.474859

Neg data

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

OrbPairId : 9575126, Prediction : -61.026902

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

OrbPairId : 9448676, Prediction : -63.427712

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 : -40.904872

Neg data

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

OrbPairId : 10629028, Prediction : -39.330012

OPReactantPairId: 3613, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3391, Prediction : -36.311686

Neg data

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

OrbPairId : 14923296, Prediction : -31.628999

OPReactantPairId: 2750, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2013, Prediction : -34.645030

Neg data

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

OrbPairId : 12223023, Prediction : -31.275948

OPReactantPairId: 2449, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1678, Prediction : -36.821537

Neg data

C[C:22](=[O:23])[CH:21]=[C:20](Cc1ccccc1)O.CC(=O)C=C(Cc1ccccc1)O.[NH2-:10].[NH2-]

OrbPairId : 12343067, Prediction : -36.408725

OPReactantPairId: 2508, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1745, Prediction : -41.327670

Neg data

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

OrbPairId : 11540507, Prediction : -40.569765

OPReactantPairId: 2205, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1409, Prediction : -49.879846

Neg data

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

OrbPairId : 10588401, Prediction : -49.199563

OPReactantPairId: 2966, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2266, Prediction : -70.834302

Neg data

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

OrbPairId : 12667311, Prediction : -65.768456

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

OrbPairId : 12667238, Prediction : -70.755292

OPReactantPairId: 2839, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2111, Prediction : -56.561565

Neg data

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

OrbPairId : 12354329, Prediction : -48.229516

OPReactantPairId: 1430, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 559, Prediction : -65.633237

Neg data

[H:10][CH2:11][CH+:20]C(C)(C)C.C[CH+]C(C)(C)C

OrbPairId : 9143300, Prediction : -63.357921

OPReactantPairId: 2531, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1770, Prediction : -45.126878

Neg data

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

OrbPairId : 11676420, Prediction : -39.598647

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

OrbPairId : 11675959, Prediction : -33.751046

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

OrbPairId : 11675881, Prediction : -37.257437

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 : -48.370749

Neg data

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

OrbPairId : 12614692, Prediction : -41.211137

OPReactantPairId: 1982, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[C:10]#[C:11]c1ccccc1.CC#Cc1ccccc1.[OH3+]

OrbPairId : 1158, Prediction : -50.336885

Neg data

[H:20][OH2+:21].C[C:10]#[C:11][c:12]1[cH:13]cccc1.CC#Cc1ccccc1.[OH3+]

OrbPairId : 10811484, Prediction : -49.076413

OPReactantPairId: 1384, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][Br:21].C[C:10]#[C:11]c1ccccc1.CC#Cc1ccccc1.Br

OrbPairId : 513, Prediction : -54.704221

Neg data

[H:20][Br:21].C[C:10]#[C:11][c:12]1[cH:13]cccc1.CC#Cc1ccccc1.Br

OrbPairId : 9942391, Prediction : -53.424371

OPReactantPairId: 3718, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3520, Prediction : -63.351568

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3519, Prediction : -61.843731

Neg data

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15033356, Prediction : -63.205006

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

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

OrbPairId : 2965, Prediction : -72.828458

Neg data

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

OrbPairId : 13329902, Prediction : -72.808022

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

OrbPairId : 13329875, Prediction : -67.681534

[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 13329529, Prediction : -44.959815

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

OrbPairId : 13329499, Prediction : -61.633182

[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 13329326, Prediction : -70.792216

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

OrbPairId : 13329302, Prediction : -66.939071

[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 13327445, Prediction : -67.178063

[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 13318020, Prediction : -57.421750

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

OrbPairId : 13317958, Prediction : -71.608951

[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 13327116, Prediction : -43.551237

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

OrbPairId : 13327083, Prediction : -62.683401

[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 13326913, Prediction : -65.214213

OPReactantPairId: 1427, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 556, Prediction : -58.723932

Neg data

[H:20][Br:21].COC=Cc1ccc[cH:11][cH:10]1.COC=Cc1ccccc1.Br

OrbPairId : 9460082, Prediction : -56.838386

[H:20][Br:21].COC=Cc1c[cH:13][cH:12][cH:11][cH:10]1.COC=Cc1ccccc1.Br

OrbPairId : 9412458, Prediction : -57.072411

[H:20][Br:21].COC=Cc1c[cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 9408626, Prediction : -56.473299

[H:20][Br:21].COC=C[c:13]1[cH:12][cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 9348850, Prediction : -56.607182

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

OrbPairId : 9211540, Prediction : -51.412026

[H:20][Br:21].CO[CH:10]=[CH:11][c:12]1[cH:13]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 9333735, Prediction : -51.326792

[H:20][Br:21].CO[CH:13]=[CH:12][c:11]1[cH:10]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 9231951, Prediction : -57.384366

[H:20][Br:21].C[O:10]C=Cc1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 9185718, Prediction : -47.769800