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 : 45.797216

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

OrbPairId : 2733, Prediction : 38.798979

Neg data

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

OrbPairId : 5408940, Prediction : 40.341640

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

OrbPairId : 5271585, Prediction : 39.094530

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

OrbPairId : 5106924, Prediction : 40.446777

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 : 31.336725

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

OrbPairId : 2983, Prediction : 35.869865

Neg data

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

OrbPairId : 5884770, Prediction : 32.593683

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

OrbPairId : 5593070, Prediction : 32.584186

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 : 34.392220

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 : 35.145572

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 : 28.823828

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 : 29.902401

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 : 30.018203

OPReactantPairId: 2568, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 1812, Prediction : 6.368304

Neg data

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

OrbPairId : 3237408, Prediction : 15.880698

[H:20][NH:21][c:22]1[c-]ccc[n:23]1.c1c[c-]c(nc1)N.[NH3:10].N

OrbPairId : 3236184, Prediction : 8.042025

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

OrbPairId : 3206598, Prediction : 13.906071

[H:20][NH:21][c:22]1[c-]ccc[n:23]1.c1c[c-]c(nc1)[NH2:10].N.N

OrbPairId : 3204481, Prediction : 6.521458

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

OrbPairId : 3162373, Prediction : 13.425215

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 : 33.249262

Neg data

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

OrbPairId : 578644, Prediction : 34.260945

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 : 21.803840

Neg data

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

OrbPairId : 14932, Prediction : 22.097753

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 : 31.073084

Neg data

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

OrbPairId : 3703484, Prediction : 31.172144

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 : 29.301046

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

OrbPairId : 3530, Prediction : 32.976914

Neg data

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

OrbPairId : 7712735, Prediction : 30.516053

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

OrbPairId : 7558243, Prediction : 30.071719

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 : 25.766305

Neg data

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

OrbPairId : 467413, Prediction : 31.473783

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 : 26.872486

Neg data

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

OrbPairId : 3400249, Prediction : 27.534050

OPReactantPairId: 2198, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2247, Prediction : 25.637637

Neg data

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

OrbPairId : 1739539, Prediction : 27.645971

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 : 21.832705

Neg data

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

OrbPairId : 6668284, Prediction : 22.486975

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 : 25.462569

Neg data

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

OrbPairId : 164567, Prediction : 25.887474

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

OrbPairId : 62789, Prediction : 28.416302

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 : 18.414763

Neg data

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

OrbPairId : 1769423, Prediction : 18.509044

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 : 21.171602

Neg data

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

OrbPairId : 8976350, Prediction : 24.224255

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

OrbPairId : 8961272, Prediction : 22.796782

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

OrbPairId : 8971258, Prediction : 21.619380

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

OrbPairId : 8951344, Prediction : 23.024026

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

OrbPairId : 8959552, Prediction : 21.725172

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

OrbPairId : 8936273, Prediction : 21.974577

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 : 27.934680

Neg data

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

OrbPairId : 3400163, Prediction : 28.629179

OPReactantPairId: 2198, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2619, Prediction : 23.637734

Neg data

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

OrbPairId : 1743318, Prediction : 25.582639

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 : 32.347975

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 : 33.177721

OPReactantPairId: 1541, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 687, Prediction : 21.337570

Neg data

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

OrbPairId : 779763, Prediction : 22.263495

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

OrbPairId : 720790, Prediction : 22.495009

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

OrbPairId : 701172, Prediction : 21.922741

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

OrbPairId : 589649, Prediction : 21.804900

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

OrbPairId : 520390, Prediction : 23.902544

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 : 21.869302

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 : 24.835041

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

OrbPairId : 2671, Prediction : 27.511875

Neg data

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

OrbPairId : 743592, Prediction : 25.708141

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

OrbPairId : 311241, Prediction : 25.102105

OPReactantPairId: 3698, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : 26.909688

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 : 31.020646

[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 : 27.064351

[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 : 30.848820

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 : 31.423069

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 : 30.220123

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 : 32.172155

OPReactantPairId: 2566, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 1809, Prediction : 6.407844

Neg data

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

OrbPairId : 3270087, Prediction : 11.600982

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

OrbPairId : 3127121, Prediction : 13.768779

[H:20][NH:21][c:22]1[cH:23]ncc[c-]1.c1cncc([c-]1)N.[NH3:10].N

OrbPairId : 3052083, Prediction : 8.119797

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

OrbPairId : 3050926, Prediction : 15.880698

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 : 24.001183

Neg data

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

OrbPairId : 22395, Prediction : 24.089538

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 : 27.140067

Neg data

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

OrbPairId : 1322438, Prediction : 27.452785

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 : 25.475160

Neg data

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

OrbPairId : 118892, Prediction : 25.583319

OPReactantPairId: 2565, ReactionConditionsId: 6

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 1808, Prediction : 6.051714

Neg data

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

OrbPairId : 3210586, Prediction : 15.880698

[H:20][NH:21]c1ccnc[c-]1.c1cnc[c-]c1N.[NH3:10].N

OrbPairId : 3210465, Prediction : 7.513331

[H:20][NH:21][c:22]1[cH:23]cnc[c-]1.c1cnc[c-]c1N.[NH3:10].N

OrbPairId : 3208806, Prediction : 8.182729

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

OrbPairId : 3101173, Prediction : 13.426882

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

OrbPairId : 3182882, Prediction : 12.708828

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 : 28.820817

Neg data

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

OrbPairId : 2827727, Prediction : 31.086984

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 : 22.341318

Neg data

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

OrbPairId : 1812557, Prediction : 23.910281

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 : 19.941330

Neg data

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

OrbPairId : 1813335, Prediction : 21.596602

OPReactantPairId: 1425, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[NH2:10].CCN.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 554, Prediction : 16.702383

Neg data

CC[NH2:10].CCN.C[C:20](=[O:21])CCC=O.CC(=O)CCC=O

OrbPairId : 48355, Prediction : 17.030183

OPReactantPairId: 2967, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2267, Prediction : 27.706493

Neg data

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

OrbPairId : 4352845, Prediction : 29.677778

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

OrbPairId : 4439698, Prediction : 29.038477

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

OrbPairId : 4326623, Prediction : 30.365883

OPReactantPairId: 3127, ReactionConditionsId: 3

NumPos: 1, numNeg: 7

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 : 16.206222

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 : 19.295989

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 : 18.599472

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

OrbPairId : 5045795, Prediction : 17.267945

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 : 17.463407

CC(=O)OC(=O)C.CC(=O)OC(=O)C.[CH2:21]([CH:20](C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 5044198, Prediction : 16.306183

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 : 21.913763

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 : 17.580732

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 : 25.555228

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 : 28.224055

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

OrbPairId : 3249454, Prediction : 29.913540

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 : 32.395939

Neg data

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

OrbPairId : 1296359, Prediction : 32.664205

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 : 37.040556

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 : 37.811444

OPReactantPairId: 3702, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

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 : 26.909761

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 : 31.020646

[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 : 27.064351

[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 : 30.848820

[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 : 28.082337

[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 : 29.413725

[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 : 30.889811

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 : 36.817788

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 : 37.533532

OPReactantPairId: 3050, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2563, Prediction : 26.548406

Neg data

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

OrbPairId : 4597176, Prediction : 27.548183

OPReactantPairId: 3373, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3127, Prediction : 26.875643

Neg data

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

OrbPairId : 6155697, Prediction : 33.479662

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

OrbPairId : 6155648, Prediction : 28.724435

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 : 32.011795

Neg data

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

OrbPairId : 2531270, Prediction : 35.900681

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 : 38.580219

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 : 37.287974

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 : 39.206517

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 : 26.069170

Neg data

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

OrbPairId : 3401360, Prediction : 26.709606

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 : 25.297906

Neg data

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

OrbPairId : 33382, Prediction : 27.736633

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 : 41.248539

Neg data

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

OrbPairId : 1729802, Prediction : 41.829630

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 : 5.805295

Neg data

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

OrbPairId : 1821515, Prediction : 13.257970

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

OrbPairId : 1875540, Prediction : 15.880698

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

OrbPairId : 1875391, Prediction : 7.555658

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

OrbPairId : 1872899, Prediction : 8.357385

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

OrbPairId : 1679559, Prediction : 7.404529

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 : 28.615934

Neg data

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

OrbPairId : 2627209, Prediction : 28.774975

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 : 39.008549

Neg data

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

OrbPairId : 2866948, Prediction : 40.696563

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 : 28.425092

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 : 29.204861

[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 : 34.308580

[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 : 34.332828

[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 : 30.722726

[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 : 29.531314

[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 : 34.914938

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 : 6.354388

Neg data

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

OrbPairId : 1879435, Prediction : 15.880698

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

OrbPairId : 1825925, Prediction : 13.144506

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

OrbPairId : 1666385, Prediction : 14.501837

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 : 22.059436

Neg data

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

OrbPairId : 806858, Prediction : 22.482765

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

OrbPairId : 862855, Prediction : 25.065853

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

OrbPairId : 788529, Prediction : 22.787149

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

OrbPairId : 693654, Prediction : 23.648906

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

OrbPairId : 675244, Prediction : 22.585762

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

OrbPairId : 457299, Prediction : 22.720001

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

OrbPairId : 604194, Prediction : 23.877392

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

OrbPairId : 490585, Prediction : 22.834001

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 : 13.495391

Neg data

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

OrbPairId : 6796402, Prediction : 14.680092

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 : 22.746688

Neg data

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

OrbPairId : 411994, Prediction : 23.549785

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 : 42.682643

Neg data

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

OrbPairId : 1720094, Prediction : 44.236041

OPReactantPairId: 3419, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3179, Prediction : 24.640014

Neg data

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

OrbPairId : 6343206, Prediction : 27.472399

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

OrbPairId : 6325510, Prediction : 32.408358

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

OrbPairId : 6325468, Prediction : 27.832074

OPReactantPairId: 1541, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 2676, Prediction : 22.225051

Neg data

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

OrbPairId : 785736, Prediction : 23.128223

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

OrbPairId : 726692, Prediction : 23.347742

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

OrbPairId : 707214, Prediction : 22.782368

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

OrbPairId : 594951, Prediction : 22.665089

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

OrbPairId : 525370, Prediction : 24.744891

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 : 22.728189

OPReactantPairId: 2176, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1378, Prediction : 34.388700

Neg data

CCO[C:22](=[OH+:23])[CH:21]=[CH2:20].CCOC(=[OH+])C=C.[OH2:10].O

OrbPairId : 1693537, Prediction : 34.785264

OPReactantPairId: 3059, ReactionConditionsId: 6

NumPos: 1, numNeg: 8

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 : 21.575964

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 : 23.304641

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

OrbPairId : 5197303, Prediction : 25.898611

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

OrbPairId : 5197221, Prediction : 23.897239

[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 : 23.499804

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

OrbPairId : 5195321, Prediction : 22.254106

[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 : 27.688679

[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 : 27.151510

[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 : 26.012027

OPReactantPairId: 2198, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1405, Prediction : 24.501542

Neg data

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

OrbPairId : 1734650, Prediction : 26.467345

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 : 37.705705

Neg data

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

OrbPairId : 2869444, Prediction : 38.308076

OPReactantPairId: 2115, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1304, Prediction : 25.634792

Neg data

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

OrbPairId : 1554065, Prediction : 26.966845

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 : 33.262473

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 : 35.397769

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 : 5.213672

Neg data

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

OrbPairId : 3196881, Prediction : 12.750861

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

OrbPairId : 3137288, Prediction : 14.085184

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

OrbPairId : 3046407, Prediction : 15.880698

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 : 29.042107

Neg data

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

OrbPairId : 377901, Prediction : 31.809887

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 : 23.990560

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

OrbPairId : 615, Prediction : 26.592331

Neg data

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

OrbPairId : 741932, Prediction : 24.867481

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

OrbPairId : 310873, Prediction : 24.260313

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 : 33.851160

Neg data

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

OrbPairId : 1350815, Prediction : 34.376756

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 : 35.793711

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 : 35.996592

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 : 36.056299

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 : 36.135820

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 : 15.920864

Neg data

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

OrbPairId : 7361561, Prediction : 16.157633

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

OrbPairId : 7337094, Prediction : 17.184558