Misranked Orb Pair Display

OPReactantPairId: 1898, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 1065, Prediction : 12.809969

Neg data

[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1031765, Prediction : 16.044799

OPReactantPairId: 1375, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[C:20]1(C([OH+:21]1)C)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 504, Prediction : 26.762982

Neg data

[H:20][O+:21]1C(C1(C)CC)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 7831, Prediction : 27.027928

OPReactantPairId: 1782, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2792, Prediction : 9.332993

Neg data

CCOC(=O)CC([OH:10])(O)OCC.CCOC(=O)C[C:20](O)(O)[O:21]CC.[OH3+].[OH3+]

OrbPairId : 996518, Prediction : 9.603649

CCOC(=O)C[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 996404, Prediction : 19.684254

CCOC(=O)[CH2:21][C:20]([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 994931, Prediction : 12.286996

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

OrbPairId : 990478, Prediction : 17.936768

OPReactantPairId: 1966, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 1139, Prediction : 4.050744

Neg data

[H:20][O:21][C:22](=[O:23])C=C.C=CC(=O)[OH:10].[OH3+].[OH3+]

OrbPairId : 1230208, Prediction : 5.696118

C=CC(=O)[OH:10].[CH2:20]=[CH:21][C:22](=[O:23])O.[OH3+].[OH3+]

OrbPairId : 1229971, Prediction : 8.874752

[CH2:20]=[CH:21][C:22](=[O:23])[OH:10].C=CC(=O)O.[OH3+].[OH3+]

OrbPairId : 1229899, Prediction : 6.167964

C=CC(=O)[OH:10].[CH2:20]=[CH:21]C(=O)O.[OH3+].[OH3+]

OrbPairId : 1228722, Prediction : 4.447274

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

OrbPairId : 1228598, Prediction : 18.919559

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

OrbPairId : 1189910, Prediction : 5.881375

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 2, numNeg: 24

Pos data

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

OrbPairId : 1524, Prediction : 8.269294

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

OrbPairId : 1527, Prediction : 8.491071

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4229962, Prediction : 10.642870

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4227214, Prediction : 10.793519

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

OrbPairId : 4056865, Prediction : 13.286753

[H:20][CH2:21][C:22](=[O:23])CCC(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4053912, Prediction : 8.729575

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

OrbPairId : 4053747, Prediction : 13.453308

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4128534, Prediction : 11.196568

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 4125502, Prediction : 11.392266

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

OrbPairId : 3946129, Prediction : 10.986320

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

OrbPairId : 3943016, Prediction : 11.137713

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3927369, Prediction : 8.414869

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3924612, Prediction : 8.535509

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

OrbPairId : 3908828, Prediction : 10.002812

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

OrbPairId : 3905711, Prediction : 10.136624

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

OrbPairId : 3862616, Prediction : 12.567237

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

OrbPairId : 3862473, Prediction : 9.805373

[H:20][CH2:21]C(=O)CCC(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3862324, Prediction : 14.000919

[H:20][CH:21](CC(=O)C)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3855736, Prediction : 15.188269

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

OrbPairId : 3855580, Prediction : 18.090527

[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3852916, Prediction : 12.475535

[H:20][CH2:21][C:22](=[O:23])CCC(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3852782, Prediction : 16.654380

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

OrbPairId : 3852606, Prediction : 17.770723

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3851974, Prediction : 11.330978

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3890818, Prediction : 8.563409

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])CCC(=O)c1ccccc1.CC(=O)CCC(=O)c1ccccc1

OrbPairId : 3888368, Prediction : 8.722045

OPReactantPairId: 2591, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1837, Prediction : 17.403801

Neg data

[H:20][CH2:21][CH:22](C(C)c1ccccc1)[Br:23].CC(c1ccccc1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3249582, Prediction : 17.932847

CC(c1ccccc1)[CH:20](C)[Br:21].CC(c1ccccc1)C(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3249454, Prediction : 20.437687

OPReactantPairId: 3302, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

Pos data

[H:20][OH2+:21].CC[O:10]C(C(Cc1ccccc1)NC(=O)C)(O)O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 3041, Prediction : 9.724828

Neg data

CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH:10])[OH:21].CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7082718, Prediction : 23.997858

CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 7082343, Prediction : 11.249225

CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCO[C:20]([CH:21](Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081935, Prediction : 11.538962

CCO[C:20]([CH:21](Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081838, Prediction : 19.444571

CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O.CC[O:21][C:20](C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081208, Prediction : 12.300589

CC[O:21][C:20](C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 7081116, Prediction : 24.125580

[H:20][OH2+:21].CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 7078909, Prediction : 18.305301

[H:20][OH2+:21].CCOC(C(C[c:13]1[cH:12][cH:11][cH:10]cc1)NC(=O)C)(O)O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+]

OrbPairId : 6166608, Prediction : 10.488081

CC[O:10][C:20](C(Cc1ccccc1)NC(=O)C)([OH:21])O.CCOC(C(Cc1ccccc1)NC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5791645, Prediction : 13.853539

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 : 26.010306

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

OrbPairId : 3478, Prediction : 24.355424

Neg data

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

OrbPairId : 7304856, Prediction : 27.059026

OPReactantPairId: 2662, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1913, Prediction : 31.917286

Neg data

[H:20][OH2+:21].[Li]OC(CCC(=O)c1ccccc1)[c:13]2[cH:12][cH:11][cH:10]cc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 5374101, Prediction : 32.313965

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3508716, Prediction : 35.267566

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 1021, Prediction : 14.333876

Neg data

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

OrbPairId : 934388, Prediction : 17.927184

[H:20][OH2+:21].CC[C:11](=[NH:10])[OH:12].CCC(=N)O.[OH3+]

OrbPairId : 937547, Prediction : 14.647120

OPReactantPairId: 2009, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCC([N:10](C)C)O.CCC(N(C)C)O.[OH3+]

OrbPairId : 1184, Prediction : 15.172842

Neg data

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

OrbPairId : 1409736, Prediction : 17.941959

OPReactantPairId: 2232, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2835, Prediction : 11.737205

Neg data

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

OrbPairId : 1878145, Prediction : 16.012271

C[C:20](C)([OH:10])[O:21]CCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1843014, Prediction : 18.163381

[CH3:21][C:20](C)([OH:10])OCCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1842540, Prediction : 11.778848

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

OrbPairId : 1845640, Prediction : 20.550344

OPReactantPairId: 2326, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1538, Prediction : 9.517668

Neg data

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

OrbPairId : 2074289, Prediction : 13.423206

OPReactantPairId: 3207, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2920, Prediction : 9.497969

Neg data

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

OrbPairId : 5468521, Prediction : 18.091737

CCOC(=O)C(C)[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5465737, Prediction : 20.368772

CCOC(=O)[CH:21](C)[C:20]([OH:10])(O)OCC.CCOC(=O)C(C)C(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5464951, Prediction : 12.751176

OPReactantPairId: 3113, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2641, Prediction : 17.542265

Neg data

C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.[C-:11]#[C:10]CO.[C-]#CCO

OrbPairId : 4820219, Prediction : 18.281812

OPReactantPairId: 3270, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 3006, Prediction : 8.492466

Neg data

[H:20][OH2+:21].CCOC(=O)C(C(O)(O)OCC)[NH:10]C(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 5952025, Prediction : 9.618109

[H:20][OH2+:21].CCOC(=O)C(C([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 5769947, Prediction : 17.139585

CCOC(=O)C([C:20]([OH:10])(O)[O:21]CC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 5763541, Prediction : 17.845277

CCOC(=O)[CH:21]([C:20]([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 5762497, Prediction : 9.202485

OPReactantPairId: 1711, ReactionConditionsId: 1

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 865, Prediction : 14.478990

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

OrbPairId : 868, Prediction : 30.768790

Neg data

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

OrbPairId : 730795, Prediction : 15.569273

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

OrbPairId : 730716, Prediction : 19.919582

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

OrbPairId : 714454, Prediction : 16.022782

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

OrbPairId : 714377, Prediction : 22.242087

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

OrbPairId : 599761, Prediction : 26.228509

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

OrbPairId : 590404, Prediction : 21.271465

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

OrbPairId : 631257, Prediction : 17.947150

OPReactantPairId: 2358, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-].[OH3+]

OrbPairId : 1575, Prediction : 18.895296

Neg data

c1ccc(cc1)CC(=O)C[C:20](=[O:21])[O-:10].c1ccc(cc1)CC(=O)CC(=O)[O-].[OH3+].[OH3+]

OrbPairId : 3073189, Prediction : 21.943953

OPReactantPairId: 2072, ReactionConditionsId: 2

NumPos: 1, numNeg: 10

Pos data

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

OrbPairId : 2830, Prediction : -6.301457

Neg data

[H:20][OH2+:21].[H:10][O:11]C(C)(NC)O.CC(NC)(O)O.[OH3+]

OrbPairId : 1567893, Prediction : -4.190824

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

OrbPairId : 1537773, Prediction : 21.297393

C[C:20](NC)([OH:10])[OH:21].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1534812, Prediction : 17.093411

CC(NC)([OH:10])O.C[C:20](NC)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1534351, Prediction : 3.759252

CC(NC)([OH:10])O.C[C:20]([NH:21]C)(O)O.[OH3+].[OH3+]

OrbPairId : 1533820, Prediction : 4.310244

C[C:20]([NH:21]C)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533743, Prediction : 15.325913

CC(NC)([OH:10])O.[CH3:21][C:20](NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533248, Prediction : -0.970612

[CH3:21][C:20](NC)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1533165, Prediction : 10.474828

[H:20][OH2+:21].C[C:11](NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1528273, Prediction : 2.184927

C[C:20]([NH:10]C)([OH:21])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1511624, Prediction : -5.774906

OPReactantPairId: 3134, ReactionConditionsId: 3

NumPos: 1, numNeg: 77

Pos data

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

OrbPairId : 2663, Prediction : -7.069449

Neg data

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

OrbPairId : 5114617, Prediction : -1.094801

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

OrbPairId : 5114561, Prediction : 0.734228

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

OrbPairId : 5114498, Prediction : -3.554854

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

OrbPairId : 5114443, Prediction : -6.522200

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

OrbPairId : 5112798, Prediction : -6.426414

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

OrbPairId : 5111885, Prediction : -3.624713

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

OrbPairId : 5111436, Prediction : 0.201870

CC(=O)[O-].CC(=O)[O-].CC(=O)ON=[CH:21][CH:20](CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 5111132, Prediction : 1.939237

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

OrbPairId : 5110919, Prediction : -3.519459

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

OrbPairId : 5110790, Prediction : -0.044568

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

OrbPairId : 5110737, Prediction : -2.087967

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

OrbPairId : 5109704, Prediction : -4.674402

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

OrbPairId : 5109557, Prediction : 3.083192

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

OrbPairId : 5109497, Prediction : 1.624958

CC(=O)[O-].CC(=O)[O-].CC(=O)O[N:10]=CC(CO)O.CC(=O)ON=CC([CH2:20][OH:21])O

OrbPairId : 5003210, Prediction : -6.664196

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

OrbPairId : 5000407, Prediction : -4.860873

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

OrbPairId : 4999393, Prediction : -2.310172

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

OrbPairId : 4999310, Prediction : -3.872132

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

OrbPairId : 5097338, Prediction : -3.481138

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

OrbPairId : 5097233, Prediction : -1.630372

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

OrbPairId : 5095783, Prediction : -3.712087

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

OrbPairId : 5095520, Prediction : -2.949593

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

OrbPairId : 5094346, Prediction : -6.041345

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

OrbPairId : 5093166, Prediction : -5.880129

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

OrbPairId : 5093034, Prediction : -2.550072

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

OrbPairId : 5092987, Prediction : -3.129907

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

OrbPairId : 5091943, Prediction : -7.043503

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

OrbPairId : 5091805, Prediction : 0.745234

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

OrbPairId : 5091744, Prediction : -0.217155

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

OrbPairId : 5004995, Prediction : -5.309348

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

OrbPairId : 4871731, Prediction : 17.777994

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

OrbPairId : 4871676, Prediction : 18.850948

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

OrbPairId : 4871621, Prediction : 9.830105

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

OrbPairId : 4871577, Prediction : 8.271697

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

OrbPairId : 4871522, Prediction : 8.459988

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

OrbPairId : 4871471, Prediction : 6.039437

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

OrbPairId : 4871366, Prediction : -3.169152

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

OrbPairId : 4871309, Prediction : -0.494980

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

OrbPairId : 4871211, Prediction : -0.322031

CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC([CH2:21][OH:20])O.CC(=O)ON=CC(CO)O

OrbPairId : 4871139, Prediction : 1.085118

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

OrbPairId : 4871085, Prediction : 6.022449

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

OrbPairId : 4870969, Prediction : 5.090335

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

OrbPairId : 4870921, Prediction : -1.374489

CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC([CH2:20][OH:21])O.CC(=O)ON=CC(CO)O

OrbPairId : 4870864, Prediction : 8.871642

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

OrbPairId : 4870811, Prediction : -2.152604

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

OrbPairId : 4870760, Prediction : 7.076810

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

OrbPairId : 4870728, Prediction : 4.477263

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

OrbPairId : 4870666, Prediction : 5.460322

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

OrbPairId : 4870492, Prediction : 2.125145

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

OrbPairId : 4870446, Prediction : 0.225197

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

OrbPairId : 4870382, Prediction : -5.456386

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

OrbPairId : 4870265, Prediction : 6.157766

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

OrbPairId : 4870211, Prediction : -3.747129

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

OrbPairId : 4870024, Prediction : 3.268280

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

OrbPairId : 4869971, Prediction : -3.265105

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

OrbPairId : 4869912, Prediction : -1.352437

CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=[CH:21][CH:20](CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4869850, Prediction : 4.283987

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

OrbPairId : 4869793, Prediction : 1.136577

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

OrbPairId : 4869724, Prediction : 13.013520

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

OrbPairId : 4869654, Prediction : 12.447361

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

OrbPairId : 4869406, Prediction : 0.241873

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

OrbPairId : 4869239, Prediction : -6.608807

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

OrbPairId : 4869175, Prediction : 12.467499

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

OrbPairId : 4869112, Prediction : 15.263358

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

OrbPairId : 4868989, Prediction : 4.512755

CC(=O)[O-:10].CC(=O)[O-].[CH3:20][C:21](=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868938, Prediction : 3.355662

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

OrbPairId : 4868887, Prediction : -3.725832

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

OrbPairId : 4868842, Prediction : 2.006913

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

OrbPairId : 4868632, Prediction : 3.741026

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

OrbPairId : 4868575, Prediction : 7.907972

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

OrbPairId : 4868524, Prediction : 5.006378

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

OrbPairId : 4868470, Prediction : 21.450055

[CH3:21][C:20](=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868388, Prediction : 12.170046

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

OrbPairId : 4868237, Prediction : 4.227668

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

OrbPairId : 4868192, Prediction : 2.457448

CC(=O)[O-:10].[CH3:20][C:21](=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868145, Prediction : -2.873143

[CH3:20][C:21](=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O.CC(=O)ON=CC(CO)O

OrbPairId : 4868088, Prediction : 1.711220

OPReactantPairId: 2433, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)OCC)c1ccccc1.[Li]OC(C)(CCC(=O)OCC)c1ccccc1.[OH3+]

OrbPairId : 1660, Prediction : 32.638013

Neg data

[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)OCC)c1ccccc1.[Li]OC(C)(CCC(=O)OCC)c1ccccc1.[OH3+]

OrbPairId : 2606377, Prediction : 35.115812

OPReactantPairId: 1394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 523, Prediction : 22.190343

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 8901970, Prediction : 22.797536

OPReactantPairId: 1898, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 2855, Prediction : 13.080979

Neg data

[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1034932, Prediction : 16.355407

OPReactantPairId: 1838, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2825, Prediction : 14.374134

Neg data

CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 951272, Prediction : 15.330788

OPReactantPairId: 2473, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li]OC(CC#N)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1705, Prediction : 35.678298

Neg data

[H:20][OH2+:21].[Li][O:10]C(CC#N)(c1ccccc1)c2ccccc2.[Li]OC(CC#N)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2782341, Prediction : 38.361680

OPReactantPairId: 3193, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2869, Prediction : 9.929248

Neg data

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

OrbPairId : 5324660, Prediction : 18.499044

CCO[C:20](C(C)C(=O)C)([OH:10])[OH:21].CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5320292, Prediction : 20.919000

CCO[C:20]([CH:21](C)C(=O)C)([OH:10])O.CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5319703, Prediction : 13.842333

CC[O:21][C:20](C(C)C(=O)C)([OH:10])O.CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5319252, Prediction : 21.023549

CC[O:10][C:20](C(C)C(=O)C)([OH:21])O.CCOC(C(C)C(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5172571, Prediction : 10.432179

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3454, Prediction : 10.666831

Neg data

[H:20][OH:21].CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.[OH2:10]

OrbPairId : 7822834, Prediction : 14.319702

OPReactantPairId: 3604, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3382, Prediction : 26.528734

Neg data

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

OrbPairId : 7002813, Prediction : 27.530957

OPReactantPairId: 2232, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1439, Prediction : 11.358659

Neg data

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

OrbPairId : 1876191, Prediction : 15.924860

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

OrbPairId : 1841445, Prediction : 20.246962

C[C:20](C)([OH:10])[O:21]CCO.CC(C)(O)OCCO.[OH3+].[OH3+]

OrbPairId : 1838800, Prediction : 17.679242

OPReactantPairId: 2917, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C1C(CCCC1C=CC)C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 2194, Prediction : 14.348409

Neg data

[H:20][C:21]1(C(CCCC1C=CC)C)[NH2+]C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 4859654, Prediction : 14.590575

OPReactantPairId: 1918, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2931, Prediction : 25.138561

Neg data

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

OrbPairId : 1113043, Prediction : 25.520784

OPReactantPairId: 2158, ReactionConditionsId: 3

NumPos: 1, numNeg: 21

Pos data

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

OrbPairId : 1354, Prediction : 9.675195

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2213702, Prediction : 12.097133

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2210985, Prediction : 10.908860

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2149201, Prediction : 12.805981

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 2146530, Prediction : 11.505855

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2104088, Prediction : 14.722663

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

OrbPairId : 2101170, Prediction : 13.561737

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2036384, Prediction : 12.442098

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

OrbPairId : 2033402, Prediction : 11.252337

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2023662, Prediction : 9.787374

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

OrbPairId : 2012639, Prediction : 11.410498

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

OrbPairId : 1978731, Prediction : 10.868870

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

OrbPairId : 1978493, Prediction : 10.085580

[H:20][CH2:21]C(=O)CCC=O.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1978364, Prediction : 14.238657

[H:20][CH:21](CC(=O)C)[CH:22]=[O:23].[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1978010, Prediction : 10.849476

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

OrbPairId : 1977874, Prediction : 19.335811

[H:20][CH:21](CC=O)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1975320, Prediction : 12.748592

[H:20][CH2:21][C:22](=[O:23])CCC=O.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)CCC=O

OrbPairId : 1975175, Prediction : 16.854543

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

OrbPairId : 1975028, Prediction : 18.033716

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)CCC=O.CC(=O)CCC=O

OrbPairId : 1974496, Prediction : 11.592588

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

OrbPairId : 2009977, Prediction : 10.256246

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 2001186, Prediction : 9.975142

OPReactantPairId: 1726, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 882, Prediction : 13.496865

Neg data

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

OrbPairId : 662860, Prediction : 17.989248

CC(C)[CH:20]([OH:10])[O:21]C.CC(C)C(O)OC.[OH3+].[OH3+]

OrbPairId : 659993, Prediction : 16.232997

OPReactantPairId: 2372, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12].C=C(c1cccc(c1)Br)[O-]

OrbPairId : 1590, Prediction : 12.594807

Neg data

[H:20][CH2:21][C:22](=[O:23])c1cccc(c1)Br.CC(=O)c1cccc(c1)Br.[CH2:10]=[C:11](c1cccc(c1)Br)[O-:12].C=C(c1cccc(c1)Br)[O-]

OrbPairId : 3137507, Prediction : 13.666524

OPReactantPairId: 1913, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[C:1]#[N:10].CC#N.[OH3+]

OrbPairId : 2814, Prediction : -4.566591

Neg data

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

OrbPairId : 1077693, Prediction : -4.389225

OPReactantPairId: 2223, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]

OrbPairId : 1428, Prediction : 36.087095

Neg data

[H:20][OH2+:21].[Li][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[Li]OC(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4.[OH3+]

OrbPairId : 2102028, Prediction : 38.785898

OPReactantPairId: 1897, ReactionConditionsId: 2

NumPos: 1, numNeg: 10

Pos data

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

OrbPairId : 2809, Prediction : -5.364586

Neg data

[H:20][OH2+:21].[H:10][O:11]C(C)(NCC)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1155689, Prediction : -4.110332

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

OrbPairId : 1110715, Prediction : 21.372637

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

OrbPairId : 1108446, Prediction : 16.935817

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

OrbPairId : 1107953, Prediction : 3.221623

CCNC(C)([OH:10])O.CCN[C:20]([CH3:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1107419, Prediction : -1.536261

CCN[C:20]([CH3:21])([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1107338, Prediction : 10.313779

CCNC(C)([OH:10])O.CC[NH:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1106766, Prediction : 3.509672

CC[NH:21][C:20](C)([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1106680, Prediction : 15.361350

[H:20][OH2+:21].CCN[C:11](C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 1098137, Prediction : 2.270878

CC[NH:10][C:20](C)([OH:21])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1059865, Prediction : -5.321414

OPReactantPairId: 2013, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

[H:20][OH2+:21].CC[O:10]C(CCC#N)(O)O.CCOC(CCC#N)(O)O.[OH3+]

OrbPairId : 1189, Prediction : 9.829525

Neg data

[H:20][OH2+:21].CCOC(CCC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+]

OrbPairId : 1550244, Prediction : 18.662812

CCO[C:20](CCC#N)([OH:10])[OH:21].CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1545261, Prediction : 25.221722

CCOC(CCC#N)([OH:10])O.CCO[C:20](CCC#N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1544848, Prediction : 14.173438

CCOC(CCC#N)([OH:10])O.CCO[C:20]([CH2:21]CC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1544446, Prediction : 10.817299

CCO[C:20]([CH2:21]CC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1544351, Prediction : 19.311872

CCOC(CCC#N)([OH:10])O.CC[O:21][C:20](CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1543714, Prediction : 15.243278

CC[O:21][C:20](CCC#N)([OH:10])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1543613, Prediction : 25.350585

CC[O:10][C:20](CCC#N)([OH:21])O.CCOC(CCC#N)(O)O.[OH3+].[OH3+]

OrbPairId : 1371741, Prediction : 15.128727

OPReactantPairId: 2432, ReactionConditionsId: 3

NumPos: 1, numNeg: 24

Pos data

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

OrbPairId : 1659, Prediction : 8.397628

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2835844, Prediction : 10.849326

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2833204, Prediction : 10.591848

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2752750, Prediction : 11.447363

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2750099, Prediction : 11.199595

[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2696394, Prediction : 8.771460

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2696053, Prediction : 13.505783

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2693204, Prediction : 13.169433

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2611998, Prediction : 11.193071

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2609707, Prediction : 10.928161

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2600500, Prediction : 8.595266

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

OrbPairId : 2588478, Prediction : 10.195964

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2586192, Prediction : 9.857805

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2577088, Prediction : 8.779942

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2575095, Prediction : 8.523481

[H:20][CH2:21]C(=O)CCC(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2555896, Prediction : 14.102649

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

OrbPairId : 2555518, Prediction : 9.414293

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CC[C:21](=O)[CH3:20].CCOC(=O)CCC(=O)C

OrbPairId : 2555003, Prediction : 11.441958

[H:20][CH2:21][C:22](=[O:23])CCC(=O)OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2554597, Prediction : 16.740063

[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2554454, Prediction : 10.742860

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

OrbPairId : 2554305, Prediction : 17.893153

[H:20][CH:21](CC(=O)C)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)C

OrbPairId : 2551919, Prediction : 11.173748

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

OrbPairId : 2551771, Prediction : 19.446945

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2550548, Prediction : 12.574295

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

OrbPairId : 2538232, Prediction : 9.635667

OPReactantPairId: 1972, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1146, Prediction : 7.332975

Neg data

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

OrbPairId : 1303802, Prediction : 22.386029

OPReactantPairId: 3407, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3167, Prediction : 18.556313

Neg data

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

OrbPairId : 6266710, Prediction : 18.903013

OPReactantPairId: 3322, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][F:21].[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1.F

OrbPairId : 3067, Prediction : 7.225156

Neg data

[H:20][F:21].[CH2:10]=[CH:11][O:12]c1ccccc1.C=COc1ccccc1.F

OrbPairId : 5817040, Prediction : 13.278887

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 : 21.070217

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

OrbPairId : 3072, Prediction : 20.105855

Neg data

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

OrbPairId : 5803954, Prediction : 20.585692

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

OrbPairId : 5778479, Prediction : 23.245112

OPReactantPairId: 2605, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1851, Prediction : 15.287638

Neg data

[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3306150, Prediction : 18.230612

[CH3:20][Br:21].CBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3227585, Prediction : 17.022434

OPReactantPairId: 2323, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1536, Prediction : 35.771366

Neg data

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2239113, Prediction : 38.455620

OPReactantPairId: 2976, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2318, Prediction : 28.205850

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

OrbPairId : 2317, Prediction : 17.745449

Neg data

[H:20][C:21](C)(C)[C+:22](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4400612, Prediction : 25.716838

CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4381033, Prediction : 21.521132

OPReactantPairId: 2425, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2253, Prediction : 12.847478

Neg data

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

OrbPairId : 2475629, Prediction : 13.935664

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

OrbPairId : 2475532, Prediction : 16.356458

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

OrbPairId : 2475491, Prediction : 19.972115

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

OrbPairId : 2475044, Prediction : 21.676139

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

OrbPairId : 2475013, Prediction : 13.975186

OPReactantPairId: 1681, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C+:20](C)C1CCCCC1(C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 834, Prediction : 30.502511

Neg data

[H:20][C:21]1(CCCCC1(C)C)[C+:22](C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 474162, Prediction : 35.853752

OPReactantPairId: 1834, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 997, Prediction : 12.003181

Neg data

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

OrbPairId : 916522, Prediction : 13.636134

OPReactantPairId: 2393, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1614, Prediction : 11.139969

Neg data

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

OrbPairId : 2382935, Prediction : 13.779081

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 : 18.610025

Neg data

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

OrbPairId : 3316501, Prediction : 23.364641

OPReactantPairId: 2659, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(C)(c1ccccc1)c2ccccc2.[Li]OC(C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1910, Prediction : 35.455063

Neg data

[H:20][OH2+:21].[Li][O:10]C(C)(c1ccccc1)c2ccccc2.[Li]OC(C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3398148, Prediction : 38.123812

OPReactantPairId: 2270, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10].c1ccc(cc1)C(=O)[O-].[OH3+]

OrbPairId : 1478, Prediction : 21.983572

Neg data

c1ccc(cc1)[C:20](=[O:21])[O-:10].c1ccc(cc1)C(=O)[O-].[OH3+].[OH3+]

OrbPairId : 2308864, Prediction : 23.741090

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1069, Prediction : 14.906896

Neg data

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

OrbPairId : 1089709, Prediction : 17.727797

OPReactantPairId: 1752, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

[H:20][OH2+:21].C1CC[O:10]C(C1)(O)O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 909, Prediction : 8.548989

Neg data

[H:20][OH2+:21].C1CCOC(C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 801193, Prediction : 18.718658

C1CCO[C:20](C1)([OH:10])[OH:21].C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 798508, Prediction : 23.708768

C1CCOC(C1)([OH:10])O.C1CCO[C:20](C1)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 798145, Prediction : 13.851848

C1CCOC(C1)([OH:10])O.C1CCO[C:20]([CH2:21]1)(O)O.[OH3+].[OH3+]

OrbPairId : 797801, Prediction : 10.153919

C1CCO[C:20]([CH2:21]1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797711, Prediction : 16.936023

C1CCOC(C1)([OH:10])O.C1CC[O:21][C:20](C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797170, Prediction : 14.716089

C1CC[O:21][C:20](C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797090, Prediction : 23.032519

C1CC[O:10][C:20](C1)([OH:21])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 725157, Prediction : 11.759157

OPReactantPairId: 1723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[C:11](=[CH2:10])Br.CC(=C)Br.[OH3+]

OrbPairId : 881, Prediction : 18.227200

Neg data

[H:20][OH2+:21].C[C:11](=[CH2:10])[Br:12].CC(=C)Br.[OH3+]

OrbPairId : 596580, Prediction : 18.698304

OPReactantPairId: 2724, ReactionConditionsId: 8

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1980, Prediction : 0.162686

Neg data

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

OrbPairId : 3611519, Prediction : 15.760895

[H:20][O:21][C:22](=[O:23])C.CC(=O)[OH:10].[OH3+].[OH3+]

OrbPairId : 3610908, Prediction : 4.558851

OPReactantPairId: 2561, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2320, Prediction : 14.780742

Neg data

C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3167688, Prediction : 17.913430

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3074397, Prediction : 16.758748

OPReactantPairId: 2210, ReactionConditionsId: 3

NumPos: 1, numNeg: 11

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 1415, Prediction : 8.372712

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3775636, Prediction : 9.528658

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3657659, Prediction : 10.107805

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3572911, Prediction : 12.128102

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3452400, Prediction : 9.866882

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3412481, Prediction : 8.783115

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3348733, Prediction : 16.089621

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3348542, Prediction : 18.192145

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20]2(CC1)OCC[O:21]2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3331258, Prediction : 9.141524

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3360328, Prediction : 14.435393

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20]2(CC1)OCC[O:21]2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3353903, Prediction : 17.851301

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1C[CH2:21][C:20]2(CC1)OCCO2.COC(=O)C1CCC2(CC1)OCCO2

OrbPairId : 3353534, Prediction : 13.642820

OPReactantPairId: 2588, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 2385, Prediction : 5.806855

Neg data

C=C[N:10]1CCCCC1.C=CN1CCCCC1.c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr

OrbPairId : 3420024, Prediction : 5.891911

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1251, Prediction : 6.254052

Neg data

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

OrbPairId : 1518272, Prediction : 19.031405

OPReactantPairId: 2224, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(OCCC(=O)[O:21]1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 1429, Prediction : 32.821095

Neg data

C[C:20]1([O:21]CCC(=O)O1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 1952267, Prediction : 33.171583

OPReactantPairId: 3721, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[cH:11]1[cH:10]cccc1.c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3524, Prediction : 13.423739

Neg data

[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7397816, Prediction : 15.314179

OPReactantPairId: 1897, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

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

OrbPairId : 1063, Prediction : -5.850567

Neg data

[H:20][OH2+:21].CCN[C:11](C)([OH:10])O.CCNC(C)(O)O.[OH3+]

OrbPairId : 8861817, Prediction : 1.771004

[H:20][OH2+:21].[H:10][O:11]C(C)(NCC)O.CCNC(C)(O)O.[OH3+]

OrbPairId : 8876682, Prediction : -4.551363

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

OrbPairId : 8865203, Prediction : 21.082390

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

OrbPairId : 8865148, Prediction : -0.841070

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

OrbPairId : 8865120, Prediction : 6.417486

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

OrbPairId : 8864600, Prediction : 16.452661

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

OrbPairId : 8864476, Prediction : 2.823053

CCNC(C)([OH:10])O.CCN[C:20]([CH3:21])(O)O.[OH3+].[OH3+]

OrbPairId : 8864317, Prediction : -2.004642

CCN[C:20]([CH3:21])([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864299, Prediction : 9.792445

CCNC(C)([OH:10])O.CC[NH:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864138, Prediction : 3.069493

CC[NH:21][C:20](C)([OH:10])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8864118, Prediction : 14.861045

CC[NH:10][C:20](C)([OH:21])O.CCNC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1059844, Prediction : -5.824847

OPReactantPairId: 2502, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

Cc1c[cH:10][c:11](cc1)N.Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1739, Prediction : 5.782998

Neg data

Cc1ccc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3303535, Prediction : 11.214983

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 : 12.404488

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 : 13.543554

OPReactantPairId: 2168, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1368, Prediction : 19.460651

Neg data

C[C:20](=[O:21])[O-:10].CC(=O)[O-].[OH3+].[OH3+]

OrbPairId : 1674908, Prediction : 21.450055

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 : 24.453857

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2646303, Prediction : 25.569074

OPReactantPairId: 2058, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2877, Prediction : 2.450688

Neg data

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

OrbPairId : 1450773, Prediction : 3.770825

OPReactantPairId: 2255, ReactionConditionsId: 3

NumPos: 1, numNeg: 13

Pos data

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

OrbPairId : 1462, Prediction : 9.562605

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 3085207, Prediction : 10.563894

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 3000776, Prediction : 11.172472

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2854047, Prediction : 10.900410

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

OrbPairId : 2946120, Prediction : 9.901714

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2943684, Prediction : 13.144213

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

OrbPairId : 2785655, Prediction : 10.054151

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

OrbPairId : 2785504, Prediction : 14.081084

[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])N(C)C.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2782902, Prediction : 12.710229

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

OrbPairId : 2782740, Prediction : 15.235745

[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2780288, Prediction : 16.681737

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2778720, Prediction : 12.481574

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)N(C)C.CCOC(=O)CCC(=O)N(C)C

OrbPairId : 2825158, Prediction : 9.830254

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

OrbPairId : 2780113, Prediction : 19.364344

OPReactantPairId: 3696, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3488, Prediction : 16.827544

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3486, Prediction : 16.772585

Neg data

[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7315949, Prediction : 16.818615

OPReactantPairId: 1902, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2858, Prediction : 15.224524

Neg data

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

OrbPairId : 1092096, Prediction : 17.815586

OPReactantPairId: 3077, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2597, Prediction : 16.094607

Neg data

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

OrbPairId : 4821529, Prediction : 17.148516

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 942, Prediction : 8.941807

Neg data

CCOC(=O)CC([OH:10])(O)OCC.CCOC(=O)C[C:20](O)(O)[O:21]CC.[OH3+].[OH3+]

OrbPairId : 8903974, Prediction : 9.216068

CCOC(=O)C[C:20]([OH:10])(O)[O:21]CC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 8903956, Prediction : 19.220916

CCOC(=O)[CH2:21][C:20]([OH:10])(O)OCC.CCOC(=O)CC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 8903710, Prediction : 11.784437

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

OrbPairId : 8902986, Prediction : 17.632321

OPReactantPairId: 1852, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC[C:1]#[N:10].CCC#N.[OH3+]

OrbPairId : 2900, Prediction : -4.446970

Neg data

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

OrbPairId : 881918, Prediction : -3.377431

OPReactantPairId: 2459, ReactionConditionsId: 3

NumPos: 1, numNeg: 79

Pos data

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

OrbPairId : 1689, Prediction : 5.690404

Neg data

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3195656, Prediction : 16.137581

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3195139, Prediction : 15.892724

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3194262, Prediction : 15.271118

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3193979, Prediction : 14.768412

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3193705, Prediction : 16.289204

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3193566, Prediction : 7.634904

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3184518, Prediction : 12.753048

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3184099, Prediction : 12.456718

[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3183367, Prediction : 11.533995

[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3183129, Prediction : 11.059836

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3182899, Prediction : 12.850035

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3132593, Prediction : 17.149369

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3132101, Prediction : 16.868389

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3131282, Prediction : 16.019140

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3131026, Prediction : 15.543198

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3130756, Prediction : 17.269089

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 3130608, Prediction : 8.181874

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3121571, Prediction : 12.279410

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3121176, Prediction : 12.011847

[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3120462, Prediction : 11.018973

[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3120227, Prediction : 10.548986

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3120000, Prediction : 12.405281

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3226566, Prediction : 13.772397

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3226188, Prediction : 13.436870

[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3225467, Prediction : 12.210857

[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3225269, Prediction : 11.773942

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3225053, Prediction : 13.834057

[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3078644, Prediction : 12.279410

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3078242, Prediction : 12.011847

[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3077546, Prediction : 11.073502

[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3077341, Prediction : 10.603087

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3077106, Prediction : 12.405281

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

OrbPairId : 3025257, Prediction : 16.436504

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3024791, Prediction : 16.173326

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3023957, Prediction : 15.610978

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3023688, Prediction : 15.103895

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3023409, Prediction : 16.570025

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

OrbPairId : 3023272, Prediction : 7.978826

[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3013865, Prediction : 15.717522

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3013475, Prediction : 15.120180

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

OrbPairId : 3090102, Prediction : 19.779613

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3089682, Prediction : 19.370062

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

OrbPairId : 3089544, Prediction : 7.187565

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

OrbPairId : 3089107, Prediction : 7.456860

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3088836, Prediction : 19.412723

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3088574, Prediction : 18.854406

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3088305, Prediction : 19.787115

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

OrbPairId : 3088160, Prediction : 10.252165

[H:20][CH:21](C#N)[C:22](=O)[N:23](C)C.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3088032, Prediction : 6.493738

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3012717, Prediction : 14.967918

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3012498, Prediction : 14.466940

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 3012270, Prediction : 15.542624

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

OrbPairId : 3003666, Prediction : 16.456602

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

OrbPairId : 3003181, Prediction : 15.955550

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 3002326, Prediction : 15.669146

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 3002054, Prediction : 15.149332

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

OrbPairId : 3001774, Prediction : 16.376798

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

OrbPairId : 3001626, Prediction : 6.859154

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.CN(C)C(=O)CC#N.CN(C)C(=O)CC#N

OrbPairId : 2971200, Prediction : 8.183362

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

OrbPairId : 2971081, Prediction : 26.963716

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

OrbPairId : 2970594, Prediction : 26.990008

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

OrbPairId : 2970449, Prediction : 13.721642

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

OrbPairId : 2970014, Prediction : 12.330264

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2969749, Prediction : 20.995586

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2969489, Prediction : 21.644120

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

OrbPairId : 2969221, Prediction : 27.274674

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

OrbPairId : 2969074, Prediction : 15.726549

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

OrbPairId : 2968955, Prediction : 11.058021

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

OrbPairId : 2959331, Prediction : 16.864591

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

OrbPairId : 2958957, Prediction : 17.145280

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2958227, Prediction : 11.614379

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2957989, Prediction : 12.001966

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

OrbPairId : 2957800, Prediction : 17.527534

[H:20][CH:21](C#N)C(=O)N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2992470, Prediction : 16.311678

[H:20][CH:21]([C:22]#[N:23])C(=O)N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2992071, Prediction : 15.846905

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)[CH2:20][C:21]#N.CN(C)C(=O)CC#N

OrbPairId : 2991409, Prediction : 15.532182

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)[C:21](=O)[CH2:20]C#N.CN(C)C(=O)CC#N

OrbPairId : 2991189, Prediction : 15.015850

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2990982, Prediction : 16.259479

[H:20][CH:21](C#N)[C:22](=[O:23])N(C)C.[Li][c:10]1cccc[cH:11]1.[Li]c1ccccc1.CN(C)C(=O)CC#N

OrbPairId : 2980501, Prediction : 5.939675

OPReactantPairId: 2100, ReactionConditionsId: 1

NumPos: 1, numNeg: 17

Pos data

[H:20][OH2+:21].C=CC([NH2:10])(O)O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1287, Prediction : -3.030774

Neg data

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

OrbPairId : 1597904, Prediction : 23.837426

[H:20][CH:21]=CC(N)(O)O.C=CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1597268, Prediction : 4.578219

[H:20][CH:21]=CC(N)([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1597187, Prediction : 0.295887

C=C[C:20](N)([OH:10])[OH:21].C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1595849, Prediction : 20.265074

C=CC(N)([OH:10])O.C=C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1595321, Prediction : 7.835912

C=CC(N)([OH:10])O.C=C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1594669, Prediction : 6.928059

C=C[C:20]([NH2:21])([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594603, Prediction : 18.534533

C=CC(N)([OH:10])O.C=[CH:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594112, Prediction : 5.910417

C=[CH:21][C:20](N)([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1594069, Prediction : 15.672949

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

OrbPairId : 1628132, Prediction : -1.883891

C=CC(N)([OH:10])O.[CH2:20]=[CH:21]C(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1593360, Prediction : 6.188254

[CH2:20]=[CH:21]C(N)([OH:10])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1593291, Prediction : 4.531446

[H:20][OH2+:21].C=C[C:11](N)([OH:10])O.C=CC(N)(O)O.[OH3+]

OrbPairId : 1589045, Prediction : 3.671349

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

OrbPairId : 1542375, Prediction : 7.525569

[CH2:11]=[CH:10][C:20](N)([OH:21])O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1539836, Prediction : 2.730853

[CH2:11]=[CH:10][C:20]([NH2:21])(O)O.C=CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1539194, Prediction : 1.017553

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

OrbPairId : 1533053, Prediction : 6.902944

OPReactantPairId: 2178, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 1380, Prediction : 12.975960

Neg data

CCO[C:20](C=C)([OH:10])[OH:21].CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1828733, Prediction : 27.364350

CCOC(C=C)([OH:10])O.CCO[C:20](C=C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1828265, Prediction : 17.053996

CCOC(C=C)([OH:10])O.CCO[C:20]([CH:21]=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827917, Prediction : 15.317333

CCO[C:20]([CH:21]=C)([OH:10])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827829, Prediction : 23.294439

CCOC(C=C)([OH:10])O.CC[O:21][C:20](C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827105, Prediction : 18.199488

CC[O:21][C:20](C=C)([OH:10])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1827028, Prediction : 27.512778

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

OrbPairId : 1831557, Prediction : 21.753055

CC[O:10][C:20](C=C)([OH:21])O.CCOC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 1738422, Prediction : 17.402544

OPReactantPairId: 2036, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1218, Prediction : 6.981005

Neg data

[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2063216, Prediction : 22.872231

OPReactantPairId: 2737, ReactionConditionsId: 8

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1998, Prediction : 17.912046

Neg data

C[C:20]([OH:10])([OH:21])O.CC(O)(O)O.[OH3+].[OH3+]

OrbPairId : 3652651, Prediction : 24.947195

[CH3:21][C:20]([OH:10])(O)O.CC(O)(O)O.[OH3+].[OH3+]

OrbPairId : 3651948, Prediction : 18.844543

OPReactantPairId: 3500, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3264, Prediction : 20.219002

Neg data

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

OrbPairId : 6675076, Prediction : 20.714771

CC(C)([CH2:20][N+:21](=O)[O-])[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 6674611, Prediction : 23.526339

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

OrbPairId : 6664745, Prediction : 20.392425

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2951, Prediction : -2.190083

Neg data

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

OrbPairId : 5331999, Prediction : -2.137143

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

OrbPairId : 5315793, Prediction : -1.717144

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

OrbPairId : 5315764, Prediction : -2.018103

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

OrbPairId : 5315412, Prediction : -1.185567

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

OrbPairId : 5315384, Prediction : -2.100106

OPReactantPairId: 1637, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 789, Prediction : 19.170958

Neg data

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

OrbPairId : 370708, Prediction : 22.718320

OPReactantPairId: 3214, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data

[H:20][OH2+:21].CCC(O)(O)[O:10]CC.CCC(O)(O)OCC.[OH3+]

OrbPairId : 2938, Prediction : 10.138621

Neg data

CC[C:20]([OH:21])(O)[O:10]CC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5297403, Prediction : 15.725196

[H:20][OH2+:21].CCC([OH:10])(O)OCC.CCC(O)(O)OCC.[OH3+]

OrbPairId : 5282147, Prediction : 19.099917

CCC([OH:10])(O)OCC.CC[C:20](O)(O)[O:21]CC.[OH3+].[OH3+]

OrbPairId : 5280008, Prediction : 16.181683

CC[C:20]([OH:10])(O)[O:21]CC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279959, Prediction : 26.057061

CC[C:20]([OH:10])([OH:21])OCC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279749, Prediction : 25.923304

CCC([OH:10])(O)OCC.CC[C:20]([OH:21])(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279567, Prediction : 15.088385

CCC([OH:10])(O)OCC.C[CH2:21][C:20](O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279374, Prediction : 12.268203

C[CH2:21][C:20]([OH:10])(O)OCC.CCC(O)(O)OCC.[OH3+].[OH3+]

OrbPairId : 5279333, Prediction : 20.055854

OPReactantPairId: 2061, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1246, Prediction : 7.195570

Neg data

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

OrbPairId : 1537941, Prediction : 19.083396

OPReactantPairId: 2804, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2070, Prediction : 17.591852

Neg data

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

OrbPairId : 3821579, Prediction : 20.617585

OPReactantPairId: 2531, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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 : 17.545607

Neg data

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

OrbPairId : 3039110, Prediction : 22.166723

[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 : 3039015, Prediction : 21.341792

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

OrbPairId : 3038932, Prediction : 22.633702

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

OrbPairId : 3038399, Prediction : 21.870143

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2852, Prediction : 16.851627

Neg data

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

OrbPairId : 8879688, Prediction : 19.390161

CC[N:10](CC)[C:20](C)([OH:21])O.CCN(CC)C(C)(O)O.[OH3+].[OH3+]

OrbPairId : 8855263, Prediction : 18.206934

OPReactantPairId: 3124, ReactionConditionsId: 3

NumPos: 1, numNeg: 32

Pos data

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

OrbPairId : 2651, Prediction : -11.662817

Neg data

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

OrbPairId : 4850429, Prediction : -2.085691

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

OrbPairId : 4850367, Prediction : -3.693203

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

OrbPairId : 4849430, Prediction : -10.051212

C[CH:11]=[N:10]OC(=O)C.CC=NO[C:20](=[O:21])C.CC(=O)[O-].CC(=O)[O-]

OrbPairId : 4844523, Prediction : -7.353351

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

OrbPairId : 4844453, Prediction : -9.764967

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

OrbPairId : 4821269, Prediction : 6.185207

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

OrbPairId : 4821213, Prediction : 3.713250

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

OrbPairId : 4821158, Prediction : 3.130324

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

OrbPairId : 4821047, Prediction : 4.681543

CC=NO[C:21](=O)[CH3:20].CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820993, Prediction : 3.514355

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

OrbPairId : 4820876, Prediction : 12.587076

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

OrbPairId : 4820811, Prediction : 15.410842

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

OrbPairId : 4820753, Prediction : -6.488471

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

OrbPairId : 4820685, Prediction : -4.525057

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

OrbPairId : 4820406, Prediction : 6.639910

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

OrbPairId : 4820300, Prediction : 8.723995

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

OrbPairId : 4820241, Prediction : 9.256303

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

OrbPairId : 4820177, Prediction : -5.163065

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

OrbPairId : 4820113, Prediction : 3.085737

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

OrbPairId : 4820043, Prediction : 1.788012

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

OrbPairId : 4819990, Prediction : 3.004679

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

OrbPairId : 4819934, Prediction : -3.725832

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

OrbPairId : 4819881, Prediction : 2.006913

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

OrbPairId : 4819670, Prediction : 3.741026

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

OrbPairId : 4819602, Prediction : 7.907972

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

OrbPairId : 4819554, Prediction : 5.006378

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

OrbPairId : 4819508, Prediction : 21.450055

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

OrbPairId : 4819462, Prediction : 12.170046

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

OrbPairId : 4819291, Prediction : 4.227668

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

OrbPairId : 4819239, Prediction : 2.457448

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

OrbPairId : 4819185, Prediction : -2.873143

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

OrbPairId : 4819138, Prediction : 1.711220

OPReactantPairId: 2259, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1466, Prediction : 35.771364

Neg data

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)N(C)C)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1982648, Prediction : 38.455620

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 833, Prediction : 13.576277

Neg data

[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 618077, Prediction : 17.793153

OPReactantPairId: 2309, ReactionConditionsId: 3

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 1520, Prediction : 18.292114

Neg data

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2515648, Prediction : 23.766849

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2557033, Prediction : 21.845317

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2607925, Prediction : 21.231782

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

OrbPairId : 2427914, Prediction : 20.721415

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2416054, Prediction : 19.205039

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2449694, Prediction : 21.554981

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CC(=O)CC[C:20](=[O:21])Cl.CC(=O)CCC(=O)Cl

OrbPairId : 2438319, Prediction : 19.164789

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

OrbPairId : 2393538, Prediction : 26.556855

OPReactantPairId: 1927, ReactionConditionsId: 2

NumPos: 1, numNeg: 12

Pos data

[H:20][OH2+:21].CC([NH2:10])(O)O.CC(N)(O)O.[OH3+]

OrbPairId : 2823, Prediction : -5.995023

Neg data

[H:20][OH2+:21].[H:10][O:11]C(C)(N)O.CC(N)(O)O.[OH3+]

OrbPairId : 1154781, Prediction : -4.475330

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

OrbPairId : 1137477, Prediction : 21.033409

[H:20][O:21]C(C)(N)[OH:10].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1137304, Prediction : -0.538532

[H:20][O:21]C(C)(N)O.CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1137237, Prediction : 6.696966

C[C:20](N)([OH:10])[OH:21].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1135886, Prediction : 17.686255

CC(N)([OH:10])O.C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1135495, Prediction : 5.978486

CC(N)([OH:10])O.C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1135054, Prediction : 5.082778

C[C:20]([NH2:21])([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134979, Prediction : 15.945520

CC(N)([OH:10])O.[CH3:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134563, Prediction : 1.356467

[CH3:21][C:20](N)([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1134504, Prediction : 11.111587

[H:20][OH2+:21].C[C:11](N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1131300, Prediction : 1.880011

C[C:20]([NH2:10])([OH:21])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1126656, Prediction : -3.373181

OPReactantPairId: 1522, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

c1ccc(cc1)[C:20]2=[CH:3][Br+:21]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 664, Prediction : 13.951645

Neg data

c1ccc(cc1)[C:21]2=C[Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63998, Prediction : 16.693675

c1ccc(cc1)C2=[CH:21][Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63898, Prediction : 15.172953

c1ccc(cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63772, Prediction : 18.951428

[H:20][C:21]1=[C:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63450, Prediction : 16.822025

c1c[cH:23][c:22](cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 61434, Prediction : 18.591827

OPReactantPairId: 1394, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2776, Prediction : 22.702119

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 278094, Prediction : 23.307195

OPReactantPairId: 2246, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].CCC(O)[O:10]C.CCC(O)OC.[OH3+]

OrbPairId : 1453, Prediction : 13.281296

Neg data

[H:20][OH2+:21].CCC([OH:10])OC.CCC(O)OC.[OH3+]

OrbPairId : 1886583, Prediction : 17.775578

CC[CH:20]([OH:10])[O:21]C.CCC(O)OC.[OH3+].[OH3+]

OrbPairId : 1885124, Prediction : 15.382809

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 : 24.692725

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 8956656, Prediction : 27.333296

OPReactantPairId: 3287, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)[O:10]CC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 3023, Prediction : 8.648909

Neg data

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)[NH:10]C(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 7737055, Prediction : 10.928142

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+]

OrbPairId : 7450723, Prediction : 17.284297

CCOC(=O)C(Cc1ccccc1)([C:20]([OH:10])(O)[O:21]CC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 7441971, Prediction : 18.242048

CCOC(=O)[C:21](Cc1ccccc1)([C:20]([OH:10])(O)OCC)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C.[OH3+].[OH3+]

OrbPairId : 7440953, Prediction : 11.771502

OPReactantPairId: 2237, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1444, Prediction : 10.123634

Neg data

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

OrbPairId : 1839563, Prediction : 14.112263

OPReactantPairId: 3315, ReactionConditionsId: 2

NumPos: 1, numNeg: 35

Pos data

[H:20][OH2+:21].CC([NH:10]C(Cc1ccccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3060, Prediction : -6.454905

Neg data

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

OrbPairId : 7171096, Prediction : -4.030178

CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)[C:21](=O)[OH:20])(O)O.[OH3+].[OH3+]

OrbPairId : 6924620, Prediction : -3.720080

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 6924017, Prediction : 10.336381

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6923902, Prediction : 6.696194

[H:20][O:21][C:22](=O)[CH:23](Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 6923421, Prediction : -5.911093

C[C:20](NC(Cc1ccccc1)C(=O)O)([OH:10])[OH:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6910201, Prediction : 16.596099

CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.C[C:20](NC(Cc1ccccc1)C(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 6909725, Prediction : 2.378840

CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.C[C:20]([NH:21]C(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6909169, Prediction : 3.072965

C[C:20]([NH:21]C(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6909085, Prediction : 15.016835

CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.[CH3:21][C:20](NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6908506, Prediction : -2.386208

[CH3:21][C:20](NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6908422, Prediction : 9.973436

[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6908003, Prediction : 21.447321

[H:20][OH2+:21].C[C:11](NC(Cc1ccccc1)C(=O)O)([OH:10])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6868002, Prediction : 2.358918

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 6844218, Prediction : 5.142823

[H:20][OH2+:21].CC(NC(Cc1ccccc1)[C:11](=O)[OH:10])(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6765554, Prediction : -5.125208

CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.C[C:20](NC(Cc1ccccc1)C(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 6829183, Prediction : -3.618430

C[C:20](NC(Cc1ccccc1)C(=O)[OH:10])([OH:21])O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6829037, Prediction : -4.924851

CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.C[C:20]([NH:21]C(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6828323, Prediction : -3.187093

C[C:20]([NH:21]C(Cc1ccccc1)C(=O)[OH:10])(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6828226, Prediction : -4.909694

[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)[OH:10])(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6826961, Prediction : 15.401463

[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=[O:10])O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6745413, Prediction : 0.583056

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

OrbPairId : 6724553, Prediction : 0.966810

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1ccc[cH:11][cH:10]1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6587991, Prediction : -3.967624

[H:20][OH2+:21].CC(NC(Cc1ccc[cH:11][cH:10]1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6572737, Prediction : 6.162845

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1c[cH:13][cH:12][cH:11][cH:10]1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6407758, Prediction : -2.804451

[H:20][OH2+:21].CC(NC(Cc1c[cH:13][cH:12][cH:11][cH:10]1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6391075, Prediction : 6.348815

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(Cc1c[cH:11][cH:10]cc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6387328, Prediction : -3.594259

[H:20][OH2+:21].CC(NC(Cc1c[cH:11][cH:10]cc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6371865, Prediction : 6.896025

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(C[c:13]1[cH:12][cH:11][cH:10]cc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6219630, Prediction : 0.205716

[H:20][O:21][C:22](=[O:23])C(C[c:13]1[cH:12][cH:11][cH:10]cc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6219489, Prediction : -4.237088

[H:20][OH2+:21].CC(NC(C[c:13]1[cH:12][cH:11][cH:10]cc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6204231, Prediction : 10.487958

[H:20][O:21][C:22](=[O:23])C(Cc1ccccc1)NC(C)(O)O.CC(NC(C[c:11]1[cH:10]cccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6200606, Prediction : -1.737525

[H:20][O:21][C:22](=[O:23])C(C[c:11]1[cH:10]cccc1)NC(C)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 6200507, Prediction : -4.888860

[H:20][OH2+:21].CC(NC(C[c:11]1[cH:10]cccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6186068, Prediction : 8.930596

[H:20][OH2+:21].CC(N[CH:13]([CH2:12][c:11]1[cH:10]cccc1)C(=O)O)(O)O.CC(NC(Cc1ccccc1)C(=O)O)(O)O.[OH3+]

OrbPairId : 6025064, Prediction : -0.489719

OPReactantPairId: 1420, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 2892, Prediction : 21.281447

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 2895, Prediction : 21.542610

Neg data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 313712, Prediction : 28.108015

OPReactantPairId: 3188, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH2+:20].C[CH2+].[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2860, Prediction : 20.729875

Neg data

C[CH2+:20].C[CH2+].[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 5125956, Prediction : 21.557898

OPReactantPairId: 2596, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1842, Prediction : 17.740729

Neg data

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

OrbPairId : 3247490, Prediction : 18.063803

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

OrbPairId : 3246395, Prediction : 19.708234

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2606, Prediction : 19.426504

Neg data

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

OrbPairId : 1869516, Prediction : 20.607886

OPReactantPairId: 3175, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[C+:20]=O.C[C+]=O.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 2769, Prediction : 33.621549

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 2771, Prediction : 34.151365

Neg data

C[C+:20]=O.C[C+]=O.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 5172224, Prediction : 34.739632

OPReactantPairId: 2085, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2889, Prediction : 11.775941

Neg data

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

OrbPairId : 1588938, Prediction : 20.558572

CCO[C:20]([CH3:21])(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1586393, Prediction : 11.802492

CC[O:21][C:20](C)(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1585763, Prediction : 18.212608

OPReactantPairId: 1913, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[C:1]#[N:10].CC#N.[OH3+]

OrbPairId : 1081, Prediction : -5.000694

Neg data

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

OrbPairId : 1074959, Prediction : -4.895351

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 : 12.746042

Neg data

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

OrbPairId : 1444993, Prediction : 18.831212

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

OrbPairId : 1410175, Prediction : 18.025202

OPReactantPairId: 2658, ReactionConditionsId: 3

NumPos: 1, numNeg: 13

Pos data

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

OrbPairId : 1909, Prediction : 9.828067

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4370294, Prediction : 11.852190

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4303978, Prediction : 12.429567

[H:20][CH2:21]C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4263000, Prediction : 10.809988

[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4257629, Prediction : 11.978108

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

OrbPairId : 4257509, Prediction : 14.463612

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.[CH3:20][C:21](=O)c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4257021, Prediction : 10.187365

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

OrbPairId : 4185144, Prediction : 12.194084

[H:20][CH2:21]C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4127335, Prediction : 18.134443

[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121695, Prediction : 20.675274

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

OrbPairId : 4121566, Prediction : 19.451101

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.[CH3:20][C:21](=O)c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121087, Prediction : 15.093216

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

OrbPairId : 4159949, Prediction : 11.217438

[H:20][CH2:21][C:22](=[O:23])c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4108459, Prediction : 10.043130

OPReactantPairId: 1838, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 1001, Prediction : 13.833688

Neg data

CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 948690, Prediction : 14.794787

OPReactantPairId: 1880, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCC[N:10]1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2919, Prediction : 10.484916

Neg data

[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1([OH:10])O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2041010, Prediction : 19.769103

OPReactantPairId: 2168, ReactionConditionsId: 5

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3471, Prediction : 19.354488

Neg data

C[C:20](=[O:21])[O-:10].CC(=O)[O-].[OH3+].[OH3+]

OrbPairId : 1683034, Prediction : 21.319549

OPReactantPairId: 3277, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 3013, Prediction : 9.577353

Neg data

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

OrbPairId : 5681703, Prediction : 18.167038

CCO[C:20](CNC(=O)C)([OH:10])[OH:21].CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677965, Prediction : 23.578289

CCOC(CNC(=O)C)([OH:10])O.CCO[C:20](CNC(=O)C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 5677739, Prediction : 12.340446

CCO[C:20]([CH2:21]NC(=O)C)([OH:10])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677432, Prediction : 16.803498

CCOC(CNC(=O)C)([OH:10])O.CC[O:21][C:20](CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677076, Prediction : 13.430711

CC[O:21][C:20](CNC(=O)C)([OH:10])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5677024, Prediction : 23.708312

CC[O:10][C:20](CNC(=O)C)([OH:21])O.CCOC(CNC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 5525890, Prediction : 13.343201

OPReactantPairId: 1972, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2796, Prediction : 7.767295

Neg data

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

OrbPairId : 1305010, Prediction : 22.676578

OPReactantPairId: 1888, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

Pos data

[H:20][OH2+:21].CCC[NH:10]C(c1ccccc1C(=O)O)(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2933, Prediction : -1.617736

Neg data

[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)[OH:10])(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2642669, Prediction : 18.984768

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 2638021, Prediction : 4.641517

[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2746964, Prediction : 22.274515

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 2742242, Prediction : 9.879258

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2742082, Prediction : 5.513605

CCCN[C:20](c1ccccc1C(=O)O)([OH:10])[OH:21].CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2730170, Prediction : 14.826777

CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCN[C:20]([c:21]1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2728512, Prediction : -1.403870

CCCN[C:20]([c:21]1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 2728379, Prediction : 10.134486

[H:20][OH2+:21].CCCN[C:11](c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 2696918, Prediction : 2.353059

OPReactantPairId: 2018, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 1194, Prediction : 9.375854

Neg data

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

OrbPairId : 1552246, Prediction : 18.042113

CCO[C:20](CC(=O)C)([OH:10])[OH:21].CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1547734, Prediction : 19.779514

CCO[C:20]([CH2:21]C(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1546887, Prediction : 12.881527

CCOC(CC(=O)C)([OH:10])O.CC[O:21][C:20](CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1546270, Prediction : 9.780623

CC[O:21][C:20](CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1546166, Prediction : 19.882483

OPReactantPairId: 1999, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1175, Prediction : 12.583623

Neg data

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

OrbPairId : 1322438, Prediction : 16.243231

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

OrbPairId : 1286683, Prediction : 12.776907

OPReactantPairId: 2661, ReactionConditionsId: 3

NumPos: 1, numNeg: 19

Pos data

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

OrbPairId : 1912, Prediction : 9.472536

Neg data

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3694189, Prediction : 12.727730

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3690918, Prediction : 11.232556

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3798894, Prediction : 12.017193

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3795690, Prediction : 10.679146

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

OrbPairId : 3620221, Prediction : 14.648561

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

OrbPairId : 3616909, Prediction : 13.321775

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

OrbPairId : 3508579, Prediction : 12.362781

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

OrbPairId : 3505178, Prediction : 11.022460

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3471760, Prediction : 11.326935

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3468701, Prediction : 10.040155

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3454625, Prediction : 9.892409

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

OrbPairId : 3421236, Prediction : 10.682834

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

OrbPairId : 3421091, Prediction : 9.498395

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

OrbPairId : 3420943, Prediction : 14.071822

[H:20][CH:21](CC(=O)c1ccccc1)[CH:22]=[O:23].[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3419819, Prediction : 12.107850

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

OrbPairId : 3419656, Prediction : 19.128908

[H:20][CH:21](CC=O)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3416623, Prediction : 16.645963

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

OrbPairId : 3416295, Prediction : 18.147919

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3489781, Prediction : 9.703008

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 2905, Prediction : 14.643004

Neg data

[H:20][OH2+:21].CC[C:11](=[NH:10])[OH:12].CCC(=N)O.[OH3+]

OrbPairId : 905783, Prediction : 14.948635

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

OrbPairId : 904235, Prediction : 18.014548

OPReactantPairId: 2748, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2011, Prediction : 24.524700

Neg data

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

OrbPairId : 3657856, Prediction : 28.259905

OPReactantPairId: 3335, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 3083, Prediction : 19.666147

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6411745, Prediction : 20.565452

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6114632, Prediction : 21.592898

OPReactantPairId: 1619, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2739, Prediction : 17.991970

Neg data

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

OrbPairId : 385615, Prediction : 18.879054

OPReactantPairId: 2160, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)c1ccccc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 1355, Prediction : 31.917286

Neg data

[H:20][OH2+:21].[Li]OC(CCC(=O)C)[c:13]1[cH:12][cH:11][cH:10]cc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 2393739, Prediction : 32.313965

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)c1ccccc1.[Li]OC(CCC(=O)C)c1ccccc1.[OH3+]

OrbPairId : 1739282, Prediction : 35.267566

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 19

Pos data

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

OrbPairId : 1465, Prediction : 8.396301

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4591508, Prediction : 10.605611

[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4497710, Prediction : 8.876533

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4497571, Prediction : 11.159990

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)[C:20](=[O:21])CCC(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4428926, Prediction : 9.851535

[H:20][CH:21](CC(=O)N(C)C)C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4438164, Prediction : 10.344628

[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4431568, Prediction : 11.369811

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4431424, Prediction : 13.252343

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

OrbPairId : 4293016, Prediction : 9.963778

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

OrbPairId : 4244657, Prediction : 18.108357

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

OrbPairId : 4244537, Prediction : 11.837848

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4328123, Prediction : 10.949367

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

OrbPairId : 4237491, Prediction : 20.428978

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

OrbPairId : 4237318, Prediction : 17.993898

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)C[CH2:20][C:21](=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4236351, Prediction : 9.370495

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CN(C)C(=O)[CH2:21][CH2:20]C(=O)c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4236045, Prediction : 9.497500

[H:20][CH:21](CC(=O)N(C)C)[C:22](=[O:23])c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4217779, Prediction : 9.659494

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CN(C)C(=O)CC[C:20](=[O:21])c1ccccc1.CN(C)C(=O)CCC(=O)c1ccccc1

OrbPairId : 4275385, Prediction : 8.524661

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

OrbPairId : 4234668, Prediction : 14.427993

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

OrbPairId : 4234507, Prediction : 15.121176

OPReactantPairId: 1927, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

[H:20][OH2+:21].CC([NH2:10])(O)O.CC(N)(O)O.[OH3+]

OrbPairId : 1095, Prediction : -6.465985

Neg data

[H:20][OH2+:21].[H:10][O:11]C(C)(N)O.CC(N)(O)O.[OH3+]

OrbPairId : 1120110, Prediction : -4.914961

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

OrbPairId : 1114141, Prediction : 20.741847

[H:20][O:21]C(C)(N)[OH:10].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1114069, Prediction : -1.074101

[H:20][O:21]C(C)(N)O.CC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1114046, Prediction : 6.168811

C[C:20](N)([OH:10])[OH:21].CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1113433, Prediction : 17.207031

CC(N)([OH:10])O.C[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1113247, Prediction : 5.589163

CC(N)([OH:10])O.C[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1112978, Prediction : 4.661089

C[C:20]([NH2:21])([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112946, Prediction : 15.451704

CC(N)([OH:10])O.[CH3:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112686, Prediction : 0.895706

[CH3:21][C:20](N)([OH:10])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1112634, Prediction : 10.592245

[H:20][OH2+:21].C[C:11](N)([OH:10])O.CC(N)(O)O.[OH3+]

OrbPairId : 1111220, Prediction : 1.380454

C[C:20]([NH2:10])([OH:21])O.CC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 1108931, Prediction : -3.898386

OPReactantPairId: 2693, ReactionConditionsId: 3

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 1949, Prediction : 18.212820

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3767276, Prediction : 21.213379

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3699144, Prediction : 21.827402

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3579252, Prediction : 21.536641

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3652278, Prediction : 23.749925

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3567689, Prediction : 19.144723

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl.CCOC(=O)CCC(=O)Cl

OrbPairId : 3543736, Prediction : 19.186065

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

OrbPairId : 3520559, Prediction : 26.468888

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

OrbPairId : 3518272, Prediction : 19.385506

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

OrbPairId : 3555490, Prediction : 20.701414

OPReactantPairId: 2224, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(OCCC(=O)[O:21]1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 2599, Prediction : 31.835986

Neg data

C[C:20]1([O:21]CCC(=O)O1)[O-:10].CC1(OCCC(=O)O1)[O-]

OrbPairId : 2030915, Prediction : 32.194281

OPReactantPairId: 2444, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1673, Prediction : 17.252567

Neg data

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

OrbPairId : 2827727, Prediction : 20.657622

OPReactantPairId: 1752, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data

[H:20][OH2+:21].C1CC[O:10]C(C1)(O)O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 2866, Prediction : 8.961951

Neg data

[H:20][OH2+:21].C1CCOC(C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+]

OrbPairId : 800680, Prediction : 19.020739

C1CCO[C:20](C1)([OH:10])[OH:21].C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797969, Prediction : 24.159125

C1CCOC(C1)([OH:10])O.C1CCO[C:20](C1)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 797614, Prediction : 14.222856

C1CCOC(C1)([OH:10])O.C1CCO[C:20]([CH2:21]1)(O)O.[OH3+].[OH3+]

OrbPairId : 797248, Prediction : 10.590820

C1CCO[C:20]([CH2:21]1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 797158, Prediction : 17.426643

C1CCOC(C1)([OH:10])O.C1CC[O:21][C:20](C1)(O)O.[OH3+].[OH3+]

OrbPairId : 796593, Prediction : 15.081413

C1CC[O:21][C:20](C1)([OH:10])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 796511, Prediction : 23.484937

C1CC[O:10][C:20](C1)([OH:21])O.C1CCOC(C1)(O)O.[OH3+].[OH3+]

OrbPairId : 724834, Prediction : 12.284685

OPReactantPairId: 1619, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 771, Prediction : 17.466087

Neg data

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

OrbPairId : 383941, Prediction : 18.356427

OPReactantPairId: 2654, ReactionConditionsId: 3

NumPos: 2, numNeg: 15

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 : 19.151017

[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 : 18.092436

Neg data

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3631698, Prediction : 19.710983

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3631204, Prediction : 20.752376

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3658884, Prediction : 19.122967

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3658422, Prediction : 20.140619

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3612420, Prediction : 21.558636

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3611891, Prediction : 22.554261

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CC(=O)O[C:20](=[O:21])CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3581986, Prediction : 19.429651

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3581512, Prediction : 20.446141

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3566858, Prediction : 18.228005

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

OrbPairId : 3558314, Prediction : 19.207089

[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 : 26.132295

[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 : 27.183768

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O.CC(=O)OC(=O)CCC=O

OrbPairId : 3576341, Prediction : 18.313065

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

OrbPairId : 3572240, Prediction : 18.740144

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

OrbPairId : 3571766, Prediction : 19.757916

OPReactantPairId: 1858, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

[H:20][OH2+:21].CCC([NH2:10])(O)O.CCC(N)(O)O.[OH3+]

OrbPairId : 1024, Prediction : -6.307911

Neg data

[H:20][OH2+:21].[H:10][O:11]C(CC)(N)O.CCC(N)(O)O.[OH3+]

OrbPairId : 8862037, Prediction : -4.746851

[H:20][OH2+:21].CCC(N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 8853657, Prediction : 20.888211

[H:20][O:21]C(CC)(N)[OH:10].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8853599, Prediction : -0.992179

[H:20][O:21]C(CC)(N)O.CCC(N)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 8853570, Prediction : 6.255138

CC[C:20](N)([OH:10])[OH:21].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8853039, Prediction : 18.052304

CCC(N)([OH:10])O.CC[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 8852900, Prediction : 5.026338

CCC(N)([OH:10])O.CC[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 8852743, Prediction : 4.066671

CC[C:20]([NH2:21])([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852721, Prediction : 16.296622

CCC(N)([OH:10])O.C[CH2:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852566, Prediction : 1.793426

C[CH2:21][C:20](N)([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8852544, Prediction : 11.427391

[H:20][OH2+:21].CC[C:11](N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 8850868, Prediction : 1.563939

CC[C:20]([NH2:10])([OH:21])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 8848992, Prediction : -3.039304

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 : 17.597037

Neg data

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

OrbPairId : 1390290, Prediction : 17.755751

OPReactantPairId: 1919, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 1087, Prediction : 14.217785

Neg data

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

OrbPairId : 1113444, Prediction : 14.492731

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

OrbPairId : 1111565, Prediction : 17.819586

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 617, Prediction : 13.392745

Neg data

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

OrbPairId : 642052, Prediction : 13.416562

OPReactantPairId: 2199, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1403, Prediction : 20.034002

Neg data

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

OrbPairId : 2041233, Prediction : 21.196049

OPReactantPairId: 2628, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

[H:20][OH2+:21].[Li:11][CH:10]=CCC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 1876, Prediction : 20.094585

Neg data

[H:20][OH2+:21].[Li][CH:10]=[CH:11][CH2:12][CH2:13][O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3298660, Prediction : 27.278498

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

OrbPairId : 3285562, Prediction : 26.430339

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

OrbPairId : 3279166, Prediction : 33.263497

[H:20][OH2+:21].[Li]C=CCC[O-:10].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3318689, Prediction : 33.264963

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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 : 18.440042

Neg data

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

OrbPairId : 3032614, Prediction : 18.563088

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

OrbPairId : 3031936, Prediction : 24.018990

[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 : 3031847, Prediction : 23.334499

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

OrbPairId : 3031761, Prediction : 23.401453

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

OrbPairId : 3031222, Prediction : 22.108410

OPReactantPairId: 1483, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 618, Prediction : 12.589508

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 620, Prediction : 13.822723

Neg data

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 249809, Prediction : 14.314052

OPReactantPairId: 1880, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCC[N:10]1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 1047, Prediction : 10.075009

Neg data

[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1([OH:10])O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 2062175, Prediction : 19.459640

OPReactantPairId: 2484, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].CCNC[CH:10]=[CH:11][N-:12]C.CCNCC=C[N-]C.[OH3+]

OrbPairId : 1717, Prediction : 18.168033

Neg data

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

OrbPairId : 2830155, Prediction : 20.600251

[H:20][OH2+:21].CC[NH:10]CC=C[N-]C.CCNCC=C[N-]C.[OH3+]

OrbPairId : 2729364, Prediction : 18.310699

OPReactantPairId: 3578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3352, Prediction : 26.218149

Neg data

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

OrbPairId : 6913511, Prediction : 27.297374

OPReactantPairId: 1800, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 960, Prediction : 8.944593

Neg data

CCO[C:20](CC(=O)O)([OH:10])[OH:21].CCOC(CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 967478, Prediction : 21.837593

CCOC(CC(=O)O)([OH:10])O.CCO[C:20](CC(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 967096, Prediction : 10.790970

CCO[C:20]([CH2:21]C(=O)O)([OH:10])O.CCOC(CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 966603, Prediction : 14.720969

CCOC(CC(=O)O)([OH:10])O.CC[O:21][C:20](CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 966026, Prediction : 11.826184

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

OrbPairId : 939503, Prediction : 15.021959

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

OrbPairId : 971980, Prediction : 17.634952

CC[O:10][C:20](CC(=O)O)([OH:21])O.CCOC(CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 786618, Prediction : 11.499479

OPReactantPairId: 1888, ReactionConditionsId: 1

NumPos: 1, numNeg: 9

Pos data

[H:20][OH2+:21].CCC[NH:10]C(c1ccccc1C(=O)O)(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1055, Prediction : -2.101039

Neg data

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1670823, Prediction : 9.369183

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1670754, Prediction : 5.006735

CCCN[C:20](c1ccccc1C(=O)O)([OH:10])[OH:21].CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1665570, Prediction : 14.316747

CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCN[C:20]([c:21]1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1664914, Prediction : -1.898118

CCCN[C:20]([c:21]1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 1664857, Prediction : 9.596919

[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1672940, Prediction : 21.981912

[H:20][OH2+:21].CCCNC(c1ccccc1C(=O)[OH:10])(O)O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1630156, Prediction : 18.711129

[H:20][O:21][C:22](=[O:23])c1ccccc1C(NCCC)(O)O.CCCNC(c1ccccc1C(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 1628141, Prediction : 4.142012

[H:20][OH2+:21].CCCN[C:11](c1ccccc1C(=O)O)([OH:10])O.CCCNC(c1ccccc1C(=O)O)(O)O.[OH3+]

OrbPairId : 1652329, Prediction : 1.849046

OPReactantPairId: 1997, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 2801, Prediction : 9.852747

Neg data

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

OrbPairId : 1342718, Prediction : 18.952966

CCO[C:20](C)([OH:10])[OH:21].CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1340617, Prediction : 25.255371

CCOC(C)([OH:10])O.CCO[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1340252, Prediction : 15.566064

CCOC(C)([OH:10])O.CCO[C:20]([CH3:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1339874, Prediction : 11.525617

CCO[C:20]([CH3:21])([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339792, Prediction : 19.425686

CCOC(C)([OH:10])O.CC[O:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339221, Prediction : 16.688116

CC[O:21][C:20](C)([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1339138, Prediction : 25.391098

CC[O:10][C:20](C)([OH:21])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1296565, Prediction : 14.886792

OPReactantPairId: 2561, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1802, Prediction : 13.985790

Neg data

C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3160725, Prediction : 16.647196

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3073705, Prediction : 15.114706

OPReactantPairId: 1725, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 880, Prediction : 19.648984

Neg data

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

OrbPairId : 840317, Prediction : 22.200940

OPReactantPairId: 3371, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3125, Prediction : 19.709181

Neg data

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

OrbPairId : 6212199, Prediction : 20.392425

OPReactantPairId: 2034, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 1216, Prediction : 2.073817

Neg data

[H:10][C:11](=NC)C=C.[H:20][OH2+:21].CN=CC=C.[OH3+]

OrbPairId : 1430526, Prediction : 4.718756

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

OrbPairId : 1420587, Prediction : 9.335016

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

OrbPairId : 1398332, Prediction : 2.416444

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

OrbPairId : 1393080, Prediction : 12.439258

C[N:21]=[CH:20]C=C.CN=CC=C.[OH3+].[OH3+]

OrbPairId : 1385243, Prediction : 3.873062

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

OrbPairId : 1409351, Prediction : 9.040086

OPReactantPairId: 3291, ReactionConditionsId: 2

NumPos: 1, numNeg: 24

Pos data

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

OrbPairId : 3027, Prediction : -7.815308

Neg data

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

OrbPairId : 5674708, Prediction : 21.372054

CC(NCC(=O)O)([OH:10])O.CC(NC[C:21](=O)[OH:20])(O)O.[OH3+].[OH3+]

OrbPairId : 5673731, Prediction : -3.435945

CC(NC[C:21](=O)[OH:20])([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5673682, Prediction : -6.289224

[H:20][O:21][C:22](=[O:23])CNC(C)(O)O.CC(NCC(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 5673441, Prediction : 10.471568

[H:20][O:21][C:22](=[O:23])CNC(C)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5673385, Prediction : 6.818674

C[C:20](NCC(=O)O)([OH:10])[OH:21].CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5671534, Prediction : 16.903821

CC(NCC(=O)O)([OH:10])O.C[C:20](NCC(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 5671257, Prediction : 3.171679

CC(NCC(=O)O)([OH:10])O.C[C:20]([NH:21]CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670898, Prediction : 3.349458

C[C:20]([NH:21]CC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670843, Prediction : 15.214521

CC(NCC(=O)O)([OH:10])O.[CH3:21][C:20](NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670510, Prediction : -1.574985

[CH3:21][C:20](NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5670454, Prediction : 10.287946

[H:20][OH2+:21].C[C:11](NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5665610, Prediction : 2.272750

[H:20][O:21][C:22](=[O:23])CNC(C)(O)O.C[C:11](NCC(=O)O)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 5664132, Prediction : -7.164620

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

OrbPairId : 5709250, Prediction : -4.110702

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

OrbPairId : 5656554, Prediction : 15.317311

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

OrbPairId : 5637072, Prediction : 0.450221

[H:20][OH2+:21].CC(NC[C:11](=[O:10])O)(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5632156, Prediction : 0.790032

[H:20][O:21][C:22](=[O:23])CNC(C)(O)O.CC(NCC(=O)[OH:10])(O)O.[OH3+].[OH3+]

OrbPairId : 5655345, Prediction : 5.198782

CC(NCC(=O)[OH:10])(O)O.C[C:20](NCC(=O)O)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 5653079, Prediction : -2.879993

C[C:20](NCC(=O)[OH:10])([OH:21])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5653026, Prediction : -4.215696

CC(NCC(=O)[OH:10])(O)O.C[C:20]([NH:21]CC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5652683, Prediction : -2.951318

C[C:20]([NH:21]CC(=O)[OH:10])(O)O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5652628, Prediction : -4.683542

[H:20][OH2+:21].CC(NC[C:11](=O)[OH:10])(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 5642356, Prediction : -5.303980

C[C:20]([NH:10]CC(=O)O)([OH:21])O.CC(NCC(=O)O)(O)O.[OH3+].[OH3+]

OrbPairId : 5587356, Prediction : -7.486195

OPReactantPairId: 2072, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

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

OrbPairId : 1256, Prediction : -6.788086

Neg data

[H:20][OH2+:21].[H:10][O:11]C(C)(NC)O.CC(NC)(O)O.[OH3+]

OrbPairId : 1558314, Prediction : -4.631551

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

OrbPairId : 1530314, Prediction : 21.006859

[H:20][O:21]C(C)(NC)[OH:10].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1530122, Prediction : -0.879860

[H:20][O:21]C(C)(NC)O.CC(NC)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 1530063, Prediction : 6.377622

C[C:20](NC)([OH:10])[OH:21].CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1527636, Prediction : 16.610619

CC(NC)([OH:10])O.C[C:20](NC)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1527237, Prediction : 3.362806

CC(NC)([OH:10])O.C[C:20]([NH:21]C)(O)O.[OH3+].[OH3+]

OrbPairId : 1526778, Prediction : 3.882099

C[C:20]([NH:21]C)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526704, Prediction : 14.825421

CC(NC)([OH:10])O.[CH3:21][C:20](NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526258, Prediction : -1.437350

[CH3:21][C:20](NC)([OH:10])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1526189, Prediction : 9.953535

[H:20][OH2+:21].C[C:11](NC)([OH:10])O.CC(NC)(O)O.[OH3+]

OrbPairId : 1521999, Prediction : 1.685120

C[C:20]([NH:10]C)([OH:21])O.CC(NC)(O)O.[OH3+].[OH3+]

OrbPairId : 1508207, Prediction : -6.279029

OPReactantPairId: 1858, ReactionConditionsId: 2

NumPos: 1, numNeg: 10

Pos data

[H:20][OH2+:21].CCC([NH2:10])(O)O.CCC(N)(O)O.[OH3+]

OrbPairId : 2913, Prediction : -5.837424

Neg data

[H:20][OH2+:21].[H:10][O:11]C(CC)(N)O.CCC(N)(O)O.[OH3+]

OrbPairId : 977870, Prediction : -4.306458

[H:20][OH2+:21].CCC(N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 949898, Prediction : 21.179037

CC[C:20](N)([OH:10])[OH:21].CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 948169, Prediction : 18.532005

CCC(N)([OH:10])O.CC[C:20](N)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 947755, Prediction : 5.419923

CCC(N)([OH:10])O.CC[C:20]([NH2:21])(O)O.[OH3+].[OH3+]

OrbPairId : 947297, Prediction : 4.492449

CC[C:20]([NH2:21])([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 947228, Prediction : 16.790777

CCC(N)([OH:10])O.C[CH2:21][C:20](N)(O)O.[OH3+].[OH3+]

OrbPairId : 946779, Prediction : 2.257460

C[CH2:21][C:20](N)([OH:10])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 946716, Prediction : 11.949195

[H:20][OH2+:21].CC[C:11](N)([OH:10])O.CCC(N)(O)O.[OH3+]

OrbPairId : 941409, Prediction : 2.063653

CC[C:20]([NH2:10])([OH:21])O.CCC(N)(O)O.[OH3+].[OH3+]

OrbPairId : 935427, Prediction : -2.514644

OPReactantPairId: 2236, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1442, Prediction : 19.507934

Neg data

C(C[C:20](=[O:21])[O-:10])C=O.C(CC(=O)[O-])C=O.[OH3+].[OH3+]

OrbPairId : 1864152, Prediction : 21.048145

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 : 18.292225

Neg data

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

OrbPairId : 2868427, Prediction : 20.616712

OPReactantPairId: 1811, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 971, Prediction : 13.362386

Neg data

C[O:21][CH:20](Cc1ccccc1)[OH:10].COC(Cc1ccccc1)O.[OH3+].[OH3+]

OrbPairId : 1478981, Prediction : 17.305170

[H:20][OH2+:21].COC(Cc1ccccc1)[OH:10].COC(Cc1ccccc1)O.[OH3+]

OrbPairId : 1477431, Prediction : 17.857680

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 : 19.000745

Neg data

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

OrbPairId : 2749657, Prediction : 20.519736

OPReactantPairId: 3211, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 2934, Prediction : 26.668950

Neg data

C[C+:20]=O.C[C+]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5785546, Prediction : 27.113735

C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5505310, Prediction : 28.349624

OPReactantPairId: 2090, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

[H:20][OH2+:21].C=C[C:1]#[N:10].C=CC#N.[OH3+]

OrbPairId : 1278, Prediction : -1.822193

Neg data

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

OrbPairId : 1520181, Prediction : -1.689884

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

OrbPairId : 1513635, Prediction : 6.740840

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

OrbPairId : 1512161, Prediction : 8.188917

OPReactantPairId: 2470, ReactionConditionsId: 3

NumPos: 1, numNeg: 73

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 : 8.902901

Neg data

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

OrbPairId : 3087459, Prediction : 15.867730

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3086626, Prediction : 15.254809

[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085811, Prediction : 14.056795

[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085536, Prediction : 14.740745

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1ccc[cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3085152, Prediction : 15.580305

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2927884, Prediction : 14.333067

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2927051, Prediction : 13.787775

[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2926142, Prediction : 12.869641

[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2925864, Prediction : 13.504544

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2925442, Prediction : 14.109436

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3040657, Prediction : 18.223339

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3039811, Prediction : 17.693087

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038879, Prediction : 17.107551

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038531, Prediction : 17.711259

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3038095, Prediction : 18.019922

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3037823, Prediction : 10.959669

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

OrbPairId : 3024407, Prediction : 14.816863

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3023623, Prediction : 14.242609

[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022808, Prediction : 13.385911

[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022549, Prediction : 14.017458

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 3022159, Prediction : 14.564491

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

OrbPairId : 2877419, Prediction : 22.018379

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2876463, Prediction : 21.333441

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2875407, Prediction : 21.286587

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2875079, Prediction : 21.855402

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2874586, Prediction : 21.678113

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

OrbPairId : 2874241, Prediction : 13.593294

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2860530, Prediction : 14.333067

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2859853, Prediction : 13.787775

[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2859016, Prediction : 12.924306

[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2858750, Prediction : 13.558904

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:10][cH:11]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2858296, Prediction : 14.109436

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2944728, Prediction : 19.269308

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2943806, Prediction : 18.704279

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942936, Prediction : 17.853790

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942626, Prediction : 18.496912

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2942159, Prediction : 19.035201

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2941828, Prediction : 11.510412

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

OrbPairId : 2777001, Prediction : 18.530747

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2776011, Prediction : 17.982384

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2775001, Prediction : 17.450442

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2774684, Prediction : 18.049827

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2774208, Prediction : 18.309630

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

OrbPairId : 2773854, Prediction : 11.302128

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2759418, Prediction : 18.021335

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2758584, Prediction : 17.170296

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2757512, Prediction : 16.842835

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2757250, Prediction : 17.524330

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2756833, Prediction : 17.514120

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

OrbPairId : 2742646, Prediction : 18.725348

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2741678, Prediction : 17.965477

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2740684, Prediction : 17.535858

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2740382, Prediction : 18.192969

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2739917, Prediction : 18.310004

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

OrbPairId : 2739599, Prediction : 10.345524

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

OrbPairId : 2692223, Prediction : 28.080444

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2691238, Prediction : 28.246182

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

OrbPairId : 2690539, Prediction : 13.143932

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2690203, Prediction : 20.986444

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689867, Prediction : 22.689315

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2689392, Prediction : 28.388571

[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 : 18.468017

[H:20][CH:21](C#N)[C:22](=O)[c:23]1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2688878, Prediction : 12.946109

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

OrbPairId : 2673277, Prediction : 18.429574

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2672405, Prediction : 18.928453

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2671540, Prediction : 12.034351

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2671258, Prediction : 13.531675

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2670845, Prediction : 19.155355

[H:20][CH:21](C#N)C(=O)c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2725647, Prediction : 18.518068

[H:20][CH:21]([C:22]#[N:23])C(=O)c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2724783, Prediction : 17.782727

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)[CH2:20][C:21]#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723891, Prediction : 17.405657

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:21](=O)[CH2:20]C#N.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723603, Prediction : 18.021313

[H:20][CH:21](C#N)[C:22](=[O:23])c1ccccc1.[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC#N

OrbPairId : 2723165, Prediction : 18.120680

OPReactantPairId: 1680, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 2897, Prediction : 13.698379

Neg data

[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 618605, Prediction : 17.879937

OPReactantPairId: 2698, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1953, Prediction : 35.771363

Neg data

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[Li]OC(CCC(=O)OCC)(c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 3703044, Prediction : 38.455620

OPReactantPairId: 2494, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1CCCC([C:22]1=[N+:23]2CCCC2)C.CC1CCCCC1=[N+]2CCCC2.[OH2:10].O

OrbPairId : 1731, Prediction : 25.645566

Neg data

CC1CCCC[C:20]1=[N+:21]2CCCC2.CC1CCCCC1=[N+]2CCCC2.[OH2:10].O

OrbPairId : 2718597, Prediction : 25.721231

OPReactantPairId: 1918, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1086, Prediction : 24.725373

Neg data

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

OrbPairId : 8843187, Prediction : 25.115538

OPReactantPairId: 2057, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCC[O:10]4)O.c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.[OH3+]

OrbPairId : 1242, Prediction : 12.054584

Neg data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.[OH3+]

OrbPairId : 6584784, Prediction : 20.469011

OPReactantPairId: 2209, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li]OC1(CCC(CC1)C(=O)OC)c2ccccc2.[OH3+]

OrbPairId : 1413, Prediction : 32.848288

Neg data

[H:20][OH2+:21].[Li][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2.[Li]OC1(CCC(CC1)C(=O)OC)c2ccccc2.[OH3+]

OrbPairId : 1915695, Prediction : 35.342229

OPReactantPairId: 3098, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].[C-:10]#CCO.[C-]#CCO.[OH3+]

OrbPairId : 2625, Prediction : 16.598772

Neg data

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

OrbPairId : 4735137, Prediction : 16.628953

[H:20][OH2+:21].[C-:11]#[C:10]CO.[C-]#CCO.[OH3+]

OrbPairId : 4727065, Prediction : 30.492487

OPReactantPairId: 1852, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC[C:1]#[N:10].CCC#N.[OH3+]

OrbPairId : 1018, Prediction : -4.880378

Neg data

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

OrbPairId : 879637, Prediction : -3.880579

OPReactantPairId: 2070, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)[O:10]CCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 1255, Prediction : 11.966543

Neg data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCC[OH:10])O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 7222983, Prediction : 15.924559

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)([OH:10])OCCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 6639220, Prediction : 20.659053

c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](CC3)([OH:10])[O:21]CCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+].[OH3+]

OrbPairId : 6597408, Prediction : 16.528394

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)(O)OCCO)O.[OH3+]

OrbPairId : 6494419, Prediction : 20.469013

OPReactantPairId: 2061, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2810, Prediction : 7.601680

Neg data

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

OrbPairId : 1539327, Prediction : 19.166583

OPReactantPairId: 1483, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2688, Prediction : 14.246429

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2687, Prediction : 13.047575

Neg data

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 247021, Prediction : 14.523424

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 : 10.075324

Neg data

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

OrbPairId : 1426238, Prediction : 18.862186

OPReactantPairId: 2085, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1273, Prediction : 11.396902

Neg data

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

OrbPairId : 1583514, Prediction : 20.255175

CC[O:21][C:20](C)(C)[OH:10].CCOC(C)(C)O.[OH3+].[OH3+]

OrbPairId : 1580628, Prediction : 17.728493

OPReactantPairId: 1997, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 1173, Prediction : 9.462368

Neg data

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

OrbPairId : 1334883, Prediction : 18.650373

CCO[C:20](C)([OH:10])[OH:21].CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1333096, Prediction : 24.837874

CCOC(C)([OH:10])O.CCO[C:20](C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 1332782, Prediction : 15.241363

CCOC(C)([OH:10])O.CCO[C:20]([CH3:21])(O)O.[OH3+].[OH3+]

OrbPairId : 1332450, Prediction : 11.125919

CCO[C:20]([CH3:21])([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1332360, Prediction : 18.956507

CCOC(C)([OH:10])O.CC[O:21][C:20](C)(O)O.[OH3+].[OH3+]

OrbPairId : 1331838, Prediction : 16.354020

CC[O:21][C:20](C)([OH:10])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1331746, Prediction : 24.969778

CC[O:10][C:20](C)([OH:21])O.CCOC(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1291814, Prediction : 14.386637

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 : 18.414083

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 : 4042792, Prediction : 19.101224

OPReactantPairId: 3104, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2631, Prediction : 33.561187

Neg data

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

OrbPairId : 4869034, Prediction : 34.036675

OPReactantPairId: 2201, ReactionConditionsId: 3

NumPos: 1, numNeg: 21

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 1407, Prediction : 7.407288

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3037603, Prediction : 8.164058

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3033013, Prediction : 9.589555

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2944223, Prediction : 8.715227

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2939557, Prediction : 10.167621

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2780937, Prediction : 8.500748

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2775947, Prediction : 9.927298

[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2878439, Prediction : 8.284797

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2878281, Prediction : 10.767383

[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2873648, Prediction : 8.385173

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2873488, Prediction : 12.184624

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2747248, Prediction : 7.449768

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2742418, Prediction : 8.846530

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2726363, Prediction : 7.525067

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.COC(=O)C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2701044, Prediction : 8.183362

[H:20][CH:21]1CC(CCC1=O)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2700660, Prediction : 14.466010

[H:20][C:21]1(CCC(=O)CC1)C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2700377, Prediction : 14.584125

[H:20][CH:21]1CC(CC[C:22]1=[O:23])C(=O)OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697790, Prediction : 16.383048

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697626, Prediction : 17.325534

[H:20][C:21]1(CCC(=O)CC1)[C:22](=[O:23])OC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693274, Prediction : 16.215966

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693098, Prediction : 18.338160

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2675188, Prediction : 8.517691

OPReactantPairId: 3709, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

c1c[cH:10][c:11](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3505, Prediction : 15.676372

[cH:10]1[cH:11][cH:12][c:13](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3503, Prediction : 18.526458

Neg data

c1ccc(cc1)C[CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7674166, Prediction : 16.128231

OPReactantPairId: 2696, ReactionConditionsId: 3

NumPos: 1, numNeg: 21

Pos data

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

OrbPairId : 1951, Prediction : 8.397802

Neg data

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5574874, Prediction : 10.606714

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5572843, Prediction : 10.511624

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5492404, Prediction : 11.161109

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5490380, Prediction : 11.120981

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5307948, Prediction : 8.525839

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5437220, Prediction : 13.253432

[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5435231, Prediction : 13.095260

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5306116, Prediction : 8.440610

[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])c1ccccc1.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5278725, Prediction : 14.737331

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

OrbPairId : 5278605, Prediction : 17.994518

[H:20][CH:21](CC(=O)c1ccccc1)[C:22](=[O:23])OCC.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5276675, Prediction : 12.429967

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

OrbPairId : 5276547, Prediction : 19.247087

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[CH2:20][O:21]C(=O)CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5275604, Prediction : 12.375441

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5353354, Prediction : 10.950456

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

OrbPairId : 5322871, Prediction : 9.965045

[Li][c:12]1[cH:13]cc[cH:10][cH:11]1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5320699, Prediction : 9.774849

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

OrbPairId : 5261835, Prediction : 9.439756

[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 5351110, Prediction : 10.848568

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

OrbPairId : 5283558, Prediction : 12.102742

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

OrbPairId : 5283446, Prediction : 9.544937

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

OrbPairId : 5283334, Prediction : 9.239629

OPReactantPairId: 2219, ReactionConditionsId: 3

NumPos: 1, numNeg: 23

Pos data

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

OrbPairId : 1425, Prediction : 7.115994

Neg data

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3580786, Prediction : 7.377423

[Li]c1c[cH:10][cH:11][cH:12][cH:13]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3580699, Prediction : 9.414127

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3513435, Prediction : 8.304124

[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3513350, Prediction : 9.943925

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3472282, Prediction : 10.130018

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:10]1[cH:11][cH:12][cH:13]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3468078, Prediction : 10.558963

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

OrbPairId : 3467999, Prediction : 12.090470

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li]c1c[cH:13][cH:12][cH:11][cH:10]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3518036, Prediction : 7.771625

[Li][c:11]1[cH:10]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3389198, Prediction : 7.184994

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

OrbPairId : 3377849, Prediction : 8.768071

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li:20][c:21]1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3347163, Prediction : 8.183362

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3346632, Prediction : 18.766618

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3341901, Prediction : 19.758985

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

OrbPairId : 3341816, Prediction : 16.685571

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)OCC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3339662, Prediction : 17.780971

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2C[CH2:21][C:20]3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3339498, Prediction : 13.576904

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3405948, Prediction : 7.125509

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li][c:13]1[cH:12][cH:11][cH:10]cc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3400886, Prediction : 7.667420

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

OrbPairId : 3400802, Prediction : 9.759058

[H:20][C:21]1(CCC2(CC1)OCCO2)C(=O)c3ccccc3.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3333818, Prediction : 7.487146

[H:20][C:21]1(CCC2(CC1)OCCO2)[C:22](=[O:23])c3ccccc3.[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3329506, Prediction : 8.545373

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)C2CC[C:20]3(CC2)OCC[O:21]3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3327486, Prediction : 9.071688

[Li][c:10]1[cH:11]cccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])C2CCC3(CC2)OCCO3.c1ccc(cc1)C(=O)C2CCC3(CC2)OCCO3

OrbPairId : 3365904, Prediction : 7.350611

OPReactantPairId: 2511, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2347, Prediction : 12.319865

Neg data

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

OrbPairId : 2781240, Prediction : 13.079147

OPReactantPairId: 2066, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2880, Prediction : 6.660928

Neg data

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

OrbPairId : 1522776, Prediction : 19.114616

OPReactantPairId: 2539, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1778, Prediction : 18.154508

Neg data

CC(=O)OC[C:20](=[O:21])[O-:10].CC(=O)OCC(=O)[O-].[OH3+].[OH3+]

OrbPairId : 2995409, Prediction : 20.039698

OPReactantPairId: 2226, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1431, Prediction : 19.277311

Neg data

CC(=O)OCC[C:20](=[O:21])[O-:10].CC(=O)OCCC(=O)[O-].[OH3+].[OH3+]

OrbPairId : 1950229, Prediction : 20.732516

OPReactantPairId: 2318, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 1532, Prediction : 32.638016

Neg data

[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2.[Li]OC(C)(CCC(=O)c1ccccc1)c2ccccc2.[OH3+]

OrbPairId : 2123248, Prediction : 35.115812

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1138, Prediction : 16.505405

Neg data

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

OrbPairId : 1350187, Prediction : 19.084764

CC[N:10](CC)[C:20](C)([OH:21])O.CCN(CC)C(C)(O)O.[OH3+].[OH3+]

OrbPairId : 1247080, Prediction : 17.713592

OPReactantPairId: 1661, ReactionConditionsId: 1

NumPos: 1, numNeg: 14

Pos data

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

OrbPairId : 813, Prediction : -2.711572

Neg data

[H:20][CH:21]=CC(NCC)(O)O.CCNC(C=C)([OH:10])O.[OH3+].[OH3+]

OrbPairId : 563358, Prediction : 4.891377

[H:20][CH:21]=CC(NCC)([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 563292, Prediction : 0.593702

CCNC(C=C)([OH:10])O.CCNC([CH:21]=[CH2:20])(O)O.[OH3+].[OH3+]

OrbPairId : 562113, Prediction : 6.485211

CCNC([CH:21]=[CH2:20])([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 562043, Prediction : 4.821702

CCN[C:20](C=C)([OH:10])[OH:21].CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 560866, Prediction : 19.532474

CCNC(C=C)([OH:10])O.CCN[C:20](C=C)([OH:21])O.[OH3+].[OH3+]

OrbPairId : 560345, Prediction : 5.100795

CCNC(C=C)([OH:10])O.CCN[C:20]([CH:21]=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559871, Prediction : 3.057798

CCN[C:20]([CH:21]=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559792, Prediction : 14.914975

CCNC(C=C)([OH:10])O.CC[NH:21][C:20](C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559130, Prediction : 5.413865

CC[NH:21][C:20](C=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+].[OH3+]

OrbPairId : 559059, Prediction : 17.983492

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

OrbPairId : 556742, Prediction : 24.177845

[H:20][OH2+:21].[H:10][O:11]C(C=C)(NCC)O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 615490, Prediction : -1.518953

[H:20][OH2+:21].CCN[C:11](C=C)([OH:10])O.CCNC(C=C)(O)O.[OH3+]

OrbPairId : 544142, Prediction : 4.062784

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

OrbPairId : 530906, Prediction : 6.960026

OPReactantPairId: 3155, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C+:20]=O.C[C+]=O.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 2735, Prediction : 34.883862

Neg data

C[C+:20]=O.C[C+]=O.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 5026651, Prediction : 35.748935

OPReactantPairId: 2018, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2844, Prediction : 9.765894

Neg data

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

OrbPairId : 1415871, Prediction : 18.345573

CCO[C:20](CC(=O)C)([OH:10])[OH:21].CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1413589, Prediction : 20.237518

CCO[C:20]([CH2:21]C(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1413218, Prediction : 13.382175

CCOC(CC(=O)C)([OH:10])O.CC[O:21][C:20](CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1412939, Prediction : 10.166012

CC[O:21][C:20](CC(=O)C)([OH:10])O.CCOC(CC(=O)C)(O)O.[OH3+].[OH3+]

OrbPairId : 1412898, Prediction : 20.343762

OPReactantPairId: 2839, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2111, Prediction : 3.418379

Neg data

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

OrbPairId : 3952515, Prediction : 20.001579

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

OrbPairId : 3952417, Prediction : 5.465697

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

OrbPairId : 3951414, Prediction : 3.460311

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

OrbPairId : 3951365, Prediction : 9.744654

[CH3:21][C:20](=CBr)[OH:10].CC(=CBr)O.[OH3+].[OH3+]

OrbPairId : 3951116, Prediction : 4.482055

OPReactantPairId: 1919, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 2819, Prediction : 14.527593

Neg data

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

OrbPairId : 1112817, Prediction : 14.795017

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

OrbPairId : 1110943, Prediction : 17.906978

OPReactantPairId: 2036, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2842, Prediction : 7.434441

Neg data

[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2059531, Prediction : 23.160108

OPReactantPairId: 2771, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2036, Prediction : 17.045536

Neg data

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

OrbPairId : 3719323, Prediction : 17.402268

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

OrbPairId : 3718641, Prediction : 21.450055

OPReactantPairId: 2605, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2509, Prediction : 16.259424

Neg data

[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3289963, Prediction : 19.672573

[CH3:20][Br:21].CBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3215071, Prediction : 18.800237

OPReactantPairId: 3173, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

CC[C+:20]=O.CC[C+]=O.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2760, Prediction : 31.226236

Neg data

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

OrbPairId : 5017780, Prediction : 31.721106

OPReactantPairId: 1959, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 1131, Prediction : 10.798345

Neg data

[CH2:11]=[CH:10]CBr.C=C[CH2:20][Br:21].[OH3+].[OH3+]

OrbPairId : 1159073, Prediction : 12.649504

[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 1159012, Prediction : 19.199193

[CH2:10]=[CH:11]CBr.C=C[CH2:20][Br:21].[OH3+].[OH3+]

OrbPairId : 1155200, Prediction : 16.978507

[CH2:10]=[CH:11][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 1155136, Prediction : 13.481742

OPReactantPairId: 2585, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 1830, Prediction : 7.679611

Neg data

c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O

OrbPairId : 3287648, Prediction : 10.068519

c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 3169484, Prediction : 9.335424