OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : -66.320312

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

OrbPairId : 2447223, Prediction : -63.546286

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2932, Prediction : -57.986637

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

OrbPairId : 2888132, Prediction : -50.454934
CC[CH:20]([N+](=O)[O-])[Br:21].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2887662, Prediction : -51.018886

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)O.C1=CC(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 3631, Prediction : -67.055812

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 728125, Prediction : -65.908922
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 707042, Prediction : -66.886045

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : -80.610654

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

OrbPairId : 1341021, Prediction : -74.117436

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4182, Prediction : -69.884711

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

OrbPairId : 4947626, Prediction : -66.954221

OPReactantPairId: 1721, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 1733, Prediction : -63.729355

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

OrbPairId : 362640, Prediction : -63.627987

OPReactantPairId: 1934, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)O.C1=CC(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 1961, Prediction : -67.217188

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 726999, Prediction : -66.057298
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 705798, Prediction : -67.041789

OPReactantPairId: 2022, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 3889, Prediction : -65.416552

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

OrbPairId : 991211, Prediction : -65.176170

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : -65.392950

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

OrbPairId : 2713019, Prediction : -63.044922

OPReactantPairId: 2172, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C=CC=C[N-:10]1)N.C1=CC([N-]C=C1)N

OrbPairId : 2216, Prediction : -87.376727

Neg data
[CH:11]1=[CH:10][CH:20]([N-]C=C1)[NH2:21].C1=CC([N-]C=C1)N

OrbPairId : 1183803, Prediction : -81.120190

OPReactantPairId: 2022, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 2055, Prediction : -65.746911

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

OrbPairId : 948470, Prediction : -65.537621

OPReactantPairId: 2197, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1=[C:22](C=NC=C1)[Cl:23].C1=CN=CC(=C1)Cl.[NH2-:10].[NH2-]

OrbPairId : 2243, Prediction : -64.270884
[H:20][C:21]1=[C:22](C=CC=N1)[Cl:23].C1=CC(=CN=C1)Cl.[NH2-:10].[NH2-]

OrbPairId : 2245, Prediction : -64.420545

Neg data
c1cc(cnc1)Cl.C1=C[N:23]=[CH:22][C:21](=[CH:20]1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1368514, Prediction : -64.248862

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : -53.145446

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4722255, Prediction : -53.139068

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : -67.309976

Neg data
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : -66.229691

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:10][CH:11]([CH+:20]C)O.C[CH+]CO

OrbPairId : 1603, Prediction : -75.489855

Neg data
[H:20][CH:21]([CH+:22]C)[OH:10].C[CH+]CO

OrbPairId : 35498, Prediction : -71.775238
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 35309, Prediction : -67.142628
C[CH+:20][CH2:11][OH:10].C[CH+]CO

OrbPairId : 31163, Prediction : -68.022720

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH2:10]=[CH:11]CO.C=CCO.[OH3+]

OrbPairId : 2547, Prediction : -68.548193

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

OrbPairId : 1843771, Prediction : -67.590018

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : -64.645509

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

OrbPairId : 1836977, Prediction : -64.410256

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2540, Prediction : -66.620105

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

OrbPairId : 2353076, Prediction : -64.879274

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)N.C1=CC(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 1773, Prediction : -67.184679

Neg data
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 304084, Prediction : -64.243842

OPReactantPairId: 3591, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
CC([CH2:20][Br:21])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4207, Prediction : -57.423382
[H:20][C:21](C)([CH2:22][Br:23])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4209, Prediction : -59.649082

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

OrbPairId : 4947481, Prediction : -58.414107

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 2266, Prediction : -53.756339

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4661237, Prediction : -53.306366

OPReactantPairId: 1525, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1521, Prediction : -80.630230

Neg data
CC1(C[CH2:10][CH2:11][CH+:20]C1(C)C)C.CC1(CCC[CH+]C1(C)C)C

OrbPairId : 99649, Prediction : -80.375200
C[C:10]1(CCC[CH+:20][C:11]1(C)C)C.CC1(CCC[CH+]C1(C)C)C

OrbPairId : 44907, Prediction : -79.487161

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : -62.050073

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

OrbPairId : 5118400, Prediction : -59.034282

OPReactantPairId: 2874, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2997, Prediction : -60.849829

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

OrbPairId : 2952229, Prediction : -58.495261