Misranked Orb Pair Display

OPReactantPairId: 3154, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

C[C+:20]=O.C[C+]=O.C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2734, Prediction : 13.894188

C[C+:20]=O.C[C+]=O.C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2733, Prediction : 8.069283

Neg data

C[C+:20]=O.C[C+]=O.Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 5408940, Prediction : 9.483422

C[C+:20]=O.C[C+]=O.Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2

OrbPairId : 5271585, Prediction : 8.507051

C[C+:20]=O.C[C+]=O.Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2

OrbPairId : 5106924, Prediction : 9.726906

OPReactantPairId: 3249, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2982, Prediction : 2.320231

C[CH+:20]C.C[CH+]C.C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2983, Prediction : 5.696848

Neg data

C[CH+:20]C.C[CH+]C.Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 5884770, Prediction : 3.410923

C[CH+:20]C.C[CH+]C.Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2

OrbPairId : 5593070, Prediction : 3.607967

OPReactantPairId: 3718, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3520, Prediction : 0.133372

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

OrbPairId : 3519, Prediction : 2.810144

Neg data

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

OrbPairId : 7528656, Prediction : 0.159805

OPReactantPairId: 2825, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2096, Prediction : 4.015558

Neg data

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

OrbPairId : 4590781, Prediction : 5.270776

OPReactantPairId: 2265, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 1475, Prediction : 1.446294

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

OrbPairId : 1473, Prediction : 1.188547

Neg data

[H:20][O:21]C(=CC(=O)OC(=O)c1ccccc1)Cc2ccccc2.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O

OrbPairId : 4024240, Prediction : 2.152523

OPReactantPairId: 2568, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

[H:20][NH2:21].c1c[c-:10]c(nc1)N.c1c[c-]c(nc1)N.N

OrbPairId : 1812, Prediction : -13.585821

Neg data

[H:20][NH2:21].c1c[c-]c(nc1)N.c1c[c-]c(nc1)N.[NH3:10]

OrbPairId : 3237408, Prediction : -8.879285

[H:20][NH2:21].c1c[c-]c(nc1)[NH2:10].c1c[c-]c(nc1)N.N

OrbPairId : 3206598, Prediction : -10.557686

[H:20][NH2:21].c1c[c-:12][c:11]([n:10]c1)N.c1c[c-]c(nc1)N.N

OrbPairId : 3162373, Prediction : -8.727516

OPReactantPairId: 1708, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1[CH2:20][OH+:21]1.C1C[OH+]1.[OH2:10].O

OrbPairId : 862, Prediction : 3.558588

Neg data

[H:20][O+:21]1CC1.C1C[OH+]1.[OH2:10].O

OrbPairId : 578644, Prediction : 5.659442

OPReactantPairId: 1396, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 525, Prediction : -6.064599

Neg data

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

OrbPairId : 14932, Prediction : -4.880288

OPReactantPairId: 2772, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2037, Prediction : 1.425648

Neg data

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

OrbPairId : 3703484, Prediction : 2.540239

OPReactantPairId: 3724, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3528, Prediction : 2.326220

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3530, Prediction : 5.277705

Neg data

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7712735, Prediction : 3.365857

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7558243, Prediction : 3.199792

OPReactantPairId: 1663, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C=CC[CH2:20][OH2+:21].C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 816, Prediction : -1.067502

Neg data

[H:20][OH+:21]CCC=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 467413, Prediction : 3.396018

OPReactantPairId: 2656, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1905, Prediction : -1.276677

Neg data

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

OrbPairId : 3400249, Prediction : -0.075726

OPReactantPairId: 1794, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CCO.C1[CH2:20][OH+:21]1.C1C[OH+]1

OrbPairId : 955, Prediction : -3.964343

Neg data

[H:20][O+:21]1CC1.CC[OH:10].CCO.C1C[OH+]1

OrbPairId : 739603, Prediction : -3.237110

OPReactantPairId: 2198, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2247, Prediction : -2.650379

Neg data

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

OrbPairId : 1739539, Prediction : 0.330795

OPReactantPairId: 3702, ReactionConditionsId: 3

NumPos: 1, numNeg: 9

Pos data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 3494, Prediction : -1.500494

Neg data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402643, Prediction : 2.091997

[H:20][CH:21]1CCC[NH2+]C1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402634, Prediction : -1.441148

[H:23][CH:22]1CCCC[NH+:21]1[H:20].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402541, Prediction : -1.201011

[H:20][CH:21]1CCC[NH2+:23][CH2:22]1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402528, Prediction : 1.911564

[H:20][CH:21](c1ccc(cc1)OC)OC(=O)C(CCO)NC(=O)C(C)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8404001, Prediction : 0.417171

[H:20][O:21]CCC(C(=O)OCc1ccc(cc1)OC)NC(=O)C(C)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8403994, Prediction : 1.843300

[H:20][CH:21]([c:22]1[cH:23]cc(cc1)OC)OC(=O)C(CCO)NC(=O)C(C)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8403452, Prediction : 2.382960

CC(C(=O)NC(CCO)[C:20](=[O:21])OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8403244, Prediction : -0.693588

[H:23][CH:22](CC(C(=O)OCc1ccc(cc1)OC)NC(=O)C(C)NC(=O)[O-])[O:21][H:20].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8403205, Prediction : -1.457733

OPReactantPairId: 2586, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)O)N=Nc2ccccc2.c1ccc(cc1)N=NC2C=C[C+](C=C2)O.[Cl-:10].[Cl-]

OrbPairId : 1831, Prediction : 7.195575

Neg data

[H:20][O:21][C+:22]1C=CC(C=C1)N=Nc2ccccc2.c1ccc(cc1)N=NC2C=C[C+](C=C2)O.[Cl-:10].[Cl-]

OrbPairId : 3117920, Prediction : 7.922006

OPReactantPairId: 2210, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 1.089435

Neg data

[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 : 2.576337

OPReactantPairId: 3506, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3270, Prediction : -4.259910

Neg data

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

OrbPairId : 6668284, Prediction : -3.840135

OPReactantPairId: 1389, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[C:10](=[CH:11]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 518, Prediction : -2.510077

Neg data

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

OrbPairId : 164567, Prediction : -1.680100

C[C:11](=[CH:10]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 62789, Prediction : 0.014597

OPReactantPairId: 2208, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1414, Prediction : -6.322547

Neg data

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

OrbPairId : 1769423, Prediction : -6.217080

OPReactantPairId: 1457, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

CO[c:11]1[cH:10]cc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 589, Prediction : -4.982858

Neg data

COc1ccc2cc[cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8976350, Prediction : -2.006172

COc1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8961272, Prediction : -3.143110

COc1ccc2[cH:10][cH:11][cH:12][cH:13]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8971258, Prediction : -4.241457

COc1ccc2[cH:10][cH:11]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8951344, Prediction : -3.130833

COc1ccc2[cH:11][cH:10]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8959552, Prediction : -4.042336

COc1cc[c:12]2[cH:11][cH:10]cc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8936273, Prediction : -3.993696

OPReactantPairId: 2656, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2406, Prediction : -0.855380

Neg data

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

OrbPairId : 3400163, Prediction : 0.360249

OPReactantPairId: 2198, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2619, Prediction : -3.548264

Neg data

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

OrbPairId : 1743318, Prediction : -0.588296

OPReactantPairId: 3611, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1=C[C-:10]([C:20](C=C1)(O)[F:21])[N+](=O)[O-].C1=C[C-](C(C=C1)(O)F)[N+](=O)[O-]

OrbPairId : 3389, Prediction : 3.496571

Neg data

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

OrbPairId : 7116209, Prediction : 4.509682

OPReactantPairId: 1541, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

CO[c:11]1[cH:10]cc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 687, Prediction : -4.846709

Neg data

COc1cc[c:13]([c:12]2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 966969, Prediction : -4.801337

COc1ccc(c2c1cc[cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 779763, Prediction : -3.871327

COc1ccc(c2c1[cH:10][cH:11][cH:12][cH:13]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 720790, Prediction : -3.347353

COc1ccc(c2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 701172, Prediction : -3.911162

COc1ccc(c2c1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 589649, Prediction : -3.989751

COc1ccc(c2c1[cH:10][cH:11]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 520390, Prediction : -2.224571

CO[c:13]1ccc(c2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 416925, Prediction : -4.103987

OPReactantPairId: 1480, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2668, Prediction : -1.927720

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2671, Prediction : 0.011076

Neg data

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 743592, Prediction : -1.199880

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 311241, Prediction : -1.336857

OPReactantPairId: 3698, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 3489, Prediction : -1.500544

Neg data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8486209, Prediction : 2.091997

[H:20][CH:21]1CCC[NH2+]C1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8486199, Prediction : -1.441148

[H:23][CH:22]1CCCC[NH+:21]1[H:20].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8486134, Prediction : -1.201011

[H:20][CH:21]1CCC[NH2+:23][CH2:22]1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8486122, Prediction : 1.911564

CC(C(=O)NC(Cc1ccccc1)[C:20](=[O:21])OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1.C1CC[NH2+]CC1

OrbPairId : 8486874, Prediction : -0.639374

OPReactantPairId: 2265, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 2416, Prediction : 1.864573

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

OrbPairId : 2421, Prediction : 2.045396

Neg data

[H:20][O:21]C(=CC(=O)OC(=O)c1ccccc1)Cc2ccccc2.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O

OrbPairId : 6328382, Prediction : 3.187135

OPReactantPairId: 2566, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1809, Prediction : -13.601548

Neg data

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

OrbPairId : 3270087, Prediction : -11.918269

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

OrbPairId : 3127121, Prediction : -8.474847

[H:20][NH2:21].c1cncc([c-]1)N.c1cncc([c-]1)N.[NH3:10]

OrbPairId : 3050926, Prediction : -8.879285

OPReactantPairId: 1442, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 572, Prediction : -4.812591

Neg data

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

OrbPairId : 22395, Prediction : -3.846325

OPReactantPairId: 1999, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1175, Prediction : -0.612597

Neg data

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

OrbPairId : 1322438, Prediction : -0.059983

OPReactantPairId: 1368, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 497, Prediction : -3.365347

Neg data

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

OrbPairId : 118892, Prediction : -2.353283

OPReactantPairId: 2565, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

[H:20][NH2:21].c1cnc[c-:10]c1N.c1cnc[c-]c1N.N

OrbPairId : 1808, Prediction : -13.826867

Neg data

[H:20][NH2:21].c1cnc[c-]c1N.c1cnc[c-]c1N.[NH3:10]

OrbPairId : 3210586, Prediction : -8.879285

[H:20][NH2:21].[cH:10]1cnc[c-:12][c:11]1N.c1cnc[c-]c1N.N

OrbPairId : 3101173, Prediction : -8.604960

[H:20][NH2:21].c1cnc[c-]c1[NH2:10].c1cnc[c-]c1N.N

OrbPairId : 3182882, Prediction : -11.190566

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 : 2.369215

Neg data

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

OrbPairId : 2827727, Prediction : 3.044836

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2396, Prediction : -5.053942

Neg data

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

OrbPairId : 1812557, Prediction : -2.790447

OPReactantPairId: 2227, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1432, Prediction : -6.259031

Neg data

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

OrbPairId : 1813335, Prediction : -3.934672

OPReactantPairId: 2334, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)N)N=Nc2ccccc2.c1ccc(cc1)N=NC2C=C[C+](C=C2)N.[Cl-:10].[Cl-]

OrbPairId : 1546, Prediction : 6.867021

Neg data

[H:20][NH:21][C+:22]1C=CC(C=C1)N=Nc2ccccc2.c1ccc(cc1)N=NC2C=C[C+](C=C2)N.[Cl-:10].[Cl-]

OrbPairId : 2103593, Prediction : 7.190708

c1ccc(cc1)N=NC2C=C[C+:20](C=C2)N.c1ccc(cc1)N=NC2C=C[C+](C=C2)N.[Cl-:10].[Cl-]

OrbPairId : 2102946, Prediction : 7.650441

OPReactantPairId: 3525, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]([CH:22]=[O:23])C(c1ccccc1)O.c1ccc(cc1)C(CC=O)O.[OH-:10].[OH-]

OrbPairId : 3289, Prediction : 5.089332

Neg data

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

OrbPairId : 6723998, Prediction : 5.179452

OPReactantPairId: 2792, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2057, Prediction : 3.344391

Neg data

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

OrbPairId : 3834403, Prediction : 3.508530

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 : -1.570027

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 : -0.062244

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

OrbPairId : 3249454, Prediction : 1.423980

OPReactantPairId: 2007, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1183, Prediction : 2.688021

Neg data

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

OrbPairId : 1296359, Prediction : 3.577409

OPReactantPairId: 2693, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 9.242131

Neg data

[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 : 9.864543

OPReactantPairId: 3453, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3214, Prediction : -4.622900

Neg data

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

OrbPairId : 6453218, Prediction : -4.470835

OPReactantPairId: 2156, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)OC)N=Nc2ccccc2.CO[C+]1C=CC(C=C1)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1351, Prediction : 7.120146

Neg data

[H:20][C:21]1=CC(C=C[C+:22]1OC)N=Nc2ccccc2.CO[C+]1C=CC(C=C1)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 4045568, Prediction : 7.160256

OPReactantPairId: 2825, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3165, Prediction : 5.430294

Neg data

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

OrbPairId : 4173115, Prediction : 6.686945

OPReactantPairId: 3524, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3290, Prediction : 7.216569

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

OrbPairId : 3293, Prediction : 7.153092

Neg data

[H:20][O:21]C(=CC(=O)OC(=O)c1ccccc1)Cc2ccccc2.c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O.[OH-:10].[OH-]

OrbPairId : 8231814, Prediction : 8.160915

OPReactantPairId: 2790, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2055, Prediction : 5.108290

Neg data

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

OrbPairId : 3806258, Prediction : 6.675353

OPReactantPairId: 3050, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2563, Prediction : -1.001530

Neg data

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

OrbPairId : 4597176, Prediction : 0.101022

OPReactantPairId: 3041, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2550, Prediction : 0.501986

Neg data

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

OrbPairId : 4550611, Prediction : 1.546429

OPReactantPairId: 3373, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3127, Prediction : 1.716927

Neg data

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

OrbPairId : 6155697, Prediction : 4.669379

OPReactantPairId: 2434, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C1[CH2:20][O:21]1.C1CO1.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1661, Prediction : 2.388120

Neg data

[H:20][CH:21]1CO1.C1CO1.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2531270, Prediction : 3.995810

OPReactantPairId: 2967, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2267, Prediction : -0.465805

Neg data

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

OrbPairId : 4352845, Prediction : 1.349678

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

OrbPairId : 4439698, Prediction : 1.342758

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

OrbPairId : 4326623, Prediction : 2.435627

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

OrbPairId : 4326556, Prediction : -0.439346

OPReactantPairId: 2656, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2593, Prediction : -1.678300

Neg data

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

OrbPairId : 3401360, Prediction : -0.482957

OPReactantPairId: 1395, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 524, Prediction : -3.663395

Neg data

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

OrbPairId : 33382, Prediction : -2.228548

OPReactantPairId: 2191, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[CH3:20][Br:21].CBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1395, Prediction : 9.015991

Neg data

[CH3:20][Br:21].CBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 1729802, Prediction : 10.515887

OPReactantPairId: 1480, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 614, Prediction : -2.566851

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 615, Prediction : -0.681871

Neg data

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 741932, Prediction : -1.843127

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 310873, Prediction : -1.979358

OPReactantPairId: 2450, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1679, Prediction : 0.325346

Neg data

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

OrbPairId : 2627209, Prediction : 1.481069

OPReactantPairId: 2526, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2240, Prediction : 7.168380

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2866948, Prediction : 8.974246

OPReactantPairId: 2835, ReactionConditionsId: 7

NumPos: 1, numNeg: 6

Pos data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 2108, Prediction : -1.477682

Neg data

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

OrbPairId : 5140560, Prediction : 1.906050

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

OrbPairId : 5140301, Prediction : 3.338570

[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)[O-].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5140054, Prediction : 3.457370

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

OrbPairId : 5143042, Prediction : 0.369977

[CH3:21][CH:20](C)[N-:10]C(C)C.CC(C)[N-]C(C)C.c1ccc(cc1)CC(=O)CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 5142439, Prediction : -0.361621

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

OrbPairId : 5141250, Prediction : 3.879458

OPReactantPairId: 2127, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

[H:20][NH2:21].Cc1cccc([c-:10]1)N.Cc1cccc([c-]1)N.N

OrbPairId : 1319, Prediction : -13.784890

Neg data

[H:20][NH2:21].Cc1cccc([c-]1)N.Cc1cccc([c-]1)N.[NH3:10]

OrbPairId : 1879435, Prediction : -8.879285

[H:20][NH2:21].Cc1cccc([c-]1)[NH2:10].Cc1cccc([c-]1)N.N

OrbPairId : 1825925, Prediction : -10.878830

[H:20][NH2:21].Cc1cc[cH:10][c:11]([c-:12]1)N.Cc1cccc([c-]1)N.N

OrbPairId : 1666385, Prediction : -7.851393

OPReactantPairId: 2158, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1354, Prediction : 2.526153

Neg data

[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 : 3.748402

[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 : 3.338683

OPReactantPairId: 1457, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data

CO[c:11]1[cH:10]cc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 2667, Prediction : -4.296105

Neg data

COc1ccc2[cH:10][cH:11][cH:12][cH:13]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 806858, Prediction : -3.593271

COc1ccc2cc[cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 862855, Prediction : -1.363746

COc1ccc2cc[cH:10][cH:11]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 788529, Prediction : -3.249525

COc1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 693654, Prediction : -2.502848

COc1ccc2[cH:11][cH:10]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 675244, Prediction : -3.386111

COc1cc[c:13]2cc[cH:10][cH:11][c:12]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 457299, Prediction : -3.436359

COc1ccc2[cH:10][cH:11]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 604194, Prediction : -2.479837

COc1cc[c:12]2[cH:11][cH:10]cc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 490585, Prediction : -3.347412

OPReactantPairId: 2931, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 2208, Prediction : -12.241606

Neg data

C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 6796402, Prediction : -10.825756

OPReactantPairId: 1605, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 753, Prediction : -4.653727

Neg data

[H:20][CH:21](C)[CH:22]=[N+:23](C)C.CCC=[N+](C)C.C[CH:10]=[CH:11][N:12](C)C.CC=CN(C)C

OrbPairId : 412112, Prediction : -3.326775

OPReactantPairId: 2191, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[CH3:20][Br:21].CBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2393, Prediction : 9.578154

Neg data

[CH3:20][Br:21].CBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 1720094, Prediction : 11.736894

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1244, Prediction : 2.786120

Neg data

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

OrbPairId : 1454394, Prediction : 3.496668

OPReactantPairId: 3419, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3179, Prediction : -0.267626

Neg data

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

OrbPairId : 6325510, Prediction : 3.763589

OPReactantPairId: 1541, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data

CO[c:11]1[cH:10]cc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 2676, Prediction : -4.160257

Neg data

COc1cc[c:13]([c:12]2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 973707, Prediction : -4.151661

COc1ccc(c2c1cc[cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 785736, Prediction : -3.212118

COc1ccc(c2c1[cH:10][cH:11][cH:12][cH:13]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 726692, Prediction : -2.706555

COc1ccc(c2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 707214, Prediction : -3.255577

COc1ccc(c2c1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 594951, Prediction : -3.333779

COc1ccc(c2c1[cH:10][cH:11]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 525370, Prediction : -1.581508

CO[c:13]1ccc(c2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 421299, Prediction : -3.458281

OPReactantPairId: 3127, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2655, Prediction : -9.326117

Neg data

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

OrbPairId : 5059318, Prediction : -7.039635

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

OrbPairId : 5045849, Prediction : -8.170612

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

OrbPairId : 5044618, Prediction : -8.625504

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

OrbPairId : 5042577, Prediction : -5.093659

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

OrbPairId : 4996326, Prediction : -8.727294

OPReactantPairId: 2126, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 1318, Prediction : -16.800148

Neg data

[H:20][NH2:21].Cc1ccc[c-]c1[NH2:10].Cc1ccc[c-]c1N.N

OrbPairId : 1821515, Prediction : -10.797858

[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1875540, Prediction : -8.879285

[H:20][NH:21]c1[c-]cccc1C.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 1875391, Prediction : -16.059530

[H:20][NH:21][c:22]1[c-]ccc[c:23]1C.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 1872899, Prediction : -15.317077

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

OrbPairId : 1679559, Prediction : -16.637992

OPReactantPairId: 3059, ReactionConditionsId: 6

NumPos: 1, numNeg: 9

Pos data

[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 2574, Prediction : -5.867457

Neg data

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

OrbPairId : 5197459, Prediction : -3.388142

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

OrbPairId : 5197303, Prediction : -1.625041

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

OrbPairId : 5197221, Prediction : -3.860511

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

OrbPairId : 5195639, Prediction : -3.250354

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

OrbPairId : 5195321, Prediction : -5.249111

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

OrbPairId : 4620391, Prediction : -0.403982

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

OrbPairId : 4619825, Prediction : -2.942745

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

OrbPairId : 4619616, Prediction : -0.876010

[H-].[H-:10].[H:20][CH:21]([C:22](=O)[CH2:23]c1ccccc1)C(=O)[O-].c1ccc(cc1)CC(=O)CC(=O)[O-]

OrbPairId : 4619398, Prediction : -1.778345

OPReactantPairId: 2198, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1405, Prediction : -3.109129

Neg data

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

OrbPairId : 1734650, Prediction : -0.147298

OPReactantPairId: 2526, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1765, Prediction : 6.659226

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2869444, Prediction : 7.777657

OPReactantPairId: 2115, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1304, Prediction : -1.213822

Neg data

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

OrbPairId : 1554065, Prediction : -0.003564

OPReactantPairId: 2755, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21]c1ccncc1.Cc1ccncc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2018, Prediction : 3.243033

Neg data

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

OrbPairId : 3700309, Prediction : 4.992337

OPReactantPairId: 2569, ReactionConditionsId: 6

NumPos: 1, numNeg: 3

Pos data

[H:20][NH2:21].c1cc([c-:10]nc1)N.c1cc([c-]nc1)N.N

OrbPairId : 1813, Prediction : -14.646527

Neg data

[H:20][NH2:21].c1cc([c-]nc1)[NH2:10].c1cc([c-]nc1)N.N

OrbPairId : 3196881, Prediction : -11.247250

[H:20][NH2:21].c1[cH:10][c:11]([c-:12]nc1)N.c1cc([c-]nc1)N.N

OrbPairId : 3137288, Prediction : -8.230437

[H:20][NH2:21].c1cc([c-]nc1)N.c1cc([c-]nc1)N.[NH3:10]

OrbPairId : 3046407, Prediction : -8.879285

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1[CH2:20][OH+:21]1.C1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 787, Prediction : 0.957040

Neg data

[H:20][O+:21]1CC1.C1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 377901, Prediction : 3.303042

OPReactantPairId: 2060, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2878, Prediction : 3.114352

Neg data

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

OrbPairId : 1447466, Prediction : 3.950933

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O+:21]=C(C)c1ccccc1.CC(=[OH+])c1ccccc1.[OH2:10].O

OrbPairId : 1208, Prediction : 3.995107

Neg data

C[C:20](=[OH+:21])c1ccccc1.CC(=[OH+])c1ccccc1.[OH2:10].O

OrbPairId : 1350815, Prediction : 5.115499

OPReactantPairId: 2503, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)C)N=Nc2ccccc2.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1740, Prediction : 6.397811

Neg data

[H:20][NH:21][C+:22]1C=CC(=CC1N=Nc2ccccc2)C.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 2737086, Prediction : 6.911758

OPReactantPairId: 2487, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1O)C)N=Nc2ccccc2.CC1=CC([C+](C=C1)O)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1721, Prediction : 6.648754

Neg data

[H:20][O:21][C+:22]1C=CC(=CC1N=Nc2ccccc2)C.CC1=CC([C+](C=C1)O)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 2684585, Prediction : 7.637507

OPReactantPairId: 3692, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3482, Prediction : -11.338468

Neg data

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

OrbPairId : 7361561, Prediction : -10.383500

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

OrbPairId : 7337094, Prediction : -9.862751