OPReactantPairId: 2818, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2928, Prediction : 11.748193

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

OrbPairId : 2951598, Prediction : 14.901489
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 13.184235

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.C1=CC=C(C=C1)C(=O)CC[CH:20]=[O:21].C1=CC=C(C=C1)C(=O)CCC=O

OrbPairId : 2689, Prediction : 16.112193

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2281593, Prediction : 16.414158

OPReactantPairId: 2621, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10].CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2715, Prediction : 7.236079

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2560956, Prediction : 8.177380
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2560890, Prediction : 8.177380
[H:20][CH2:21][C:22](CCC=C[N-]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2567732, Prediction : 7.511006
[H:20][CH2:21][C:22](CCC=C[N-:10]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567663, Prediction : 7.511006

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2372, Prediction : 20.565149

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

OrbPairId : 2874060, Prediction : 22.906505

OPReactantPairId: 1816, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 1835, Prediction : 2.518216

Neg data
[H:20][NH+:21]=C(CC)OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 439253, Prediction : 3.195286

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3371, Prediction : 12.203140

Neg data
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3476871, Prediction : 13.062464

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 3, Link

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

OrbPairId : 1687, Prediction : 10.321938
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 9.152224

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

OrbPairId : 156911, Prediction : 11.428573
[H:20][CH2:21][C+:22](C)CO.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 189605, Prediction : 10.659791
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148397, Prediction : 11.535944

OPReactantPairId: 3035, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21][CH2:22][N+:23](C)(C)C.CC[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3171, Prediction : 15.208548

Neg data
C[CH2:20][N+:21](C)(C)C.CC[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3312858, Prediction : 15.853729

OPReactantPairId: 1941, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:11]1=[CH:10]C=C2C=CC=CC2=C1Br.COC1=CC=C2C=CC=CC2=C1Br.[Br:20][Br:21].BrBr

OrbPairId : 3658, Prediction : 5.742383

Neg data
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1349634, Prediction : 5.911487
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1282859, Prediction : 6.992700

OPReactantPairId: 1934, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 4.252902

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

OrbPairId : 728885, Prediction : 5.739943

OPReactantPairId: 2021, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3886, Prediction : 11.860453

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

OrbPairId : 938224, Prediction : 11.896565

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCC1=CC=CC=C1.C1=CC=C(C=C1)CC=[OH+].[OH2:10].O

OrbPairId : 2279, Prediction : 15.602693

Neg data
c1ccc(cc1)CC=[OH+].C1=CC=C(C=C1)C[CH:20]=[OH+:21].[OH2:10].O

OrbPairId : 1601546, Prediction : 16.374998

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2694, Prediction : 11.819750

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2276954, Prediction : 11.991451

OPReactantPairId: 2638, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2735, Prediction : -3.083182

Neg data
[H:20][O:21]C(=O)C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.CC(=O)[OH:10]

OrbPairId : 2518062, Prediction : -2.296461

OPReactantPairId: 3544, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4153, Prediction : 17.835093

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

OrbPairId : 4900601, Prediction : 19.386928
CC=O.CC=O.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4900563, Prediction : 23.465709
CC=O.CC=O.[CH2-:10][N+](=O)[O-].[CH2-:20][N+:21](=O)[O-]

OrbPairId : 4900397, Prediction : 18.100876

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3137, Prediction : -1.350838

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5263100, Prediction : -0.258820
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5262547, Prediction : 0.962688

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[Br:20][Br:21].BrBr

OrbPairId : 3637, Prediction : 4.520548

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 639966, Prediction : 6.996643

OPReactantPairId: 1631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)C1=CC=CC=C1

OrbPairId : 1632, Prediction : 10.266137

Neg data
C[CH+:20]C.C[CH+]C.CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 254977, Prediction : 11.377136

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1935, Prediction : 8.791692

Neg data
[H:20][O+:21]=C(C)N(CC)CC.CCN(CC)C(=[OH+])C.CC[OH:10].CCO

OrbPairId : 766557, Prediction : 9.151075
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : 11.997745

OPReactantPairId: 3243, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3674, Prediction : 3.081703

Neg data
CC(C)(C)c1ccccc1.CC(C)(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961115, Prediction : 3.306744

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10]#[C:11]C1=CC=CC=C1.CC#CC1=CC=CC=C1.Br

OrbPairId : 1543, Prediction : 1.081909

Neg data
[H:20][Br:21].CC#Cc1ccccc1.CC#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 210244, Prediction : 2.609387

OPReactantPairId: 1756, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1770, Prediction : 4.942135

Neg data
[H:20][C:21]1=[C:22](C(=CC=C1Br)N)[Br:23].C1=C(C=C(C(=C1)[NH2:10])Br)Br.BrBr.BrBr

OrbPairId : 642497, Prediction : 6.149964

OPReactantPairId: 1923, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:11]1=[CH:10]C=C(C2=CC=CC=C21)Br.COC1=CC=C(C2=CC=CC=C21)Br.[Br:20][Br:21].BrBr

OrbPairId : 3656, Prediction : 5.744458

Neg data
COc1ccc(c2c1cccc2)Br.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=C(C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1138084, Prediction : 5.906094
COc1ccc(c2c1cccc2)Br.COC1=C2[CH:10]=[CH:11]C=CC2=C(C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1055468, Prediction : 6.377118

OPReactantPairId: 1622, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1622, Prediction : 2.720490

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

OrbPairId : 65104, Prediction : 2.889729

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)C[CH2:20][OH2+:21].CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 1476, Prediction : 23.824108

Neg data
[H:20][OH+:21]CCC(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 89495, Prediction : 25.844198

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3039, Prediction : 10.435878

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

OrbPairId : 3147011, Prediction : 11.677938
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3105625, Prediction : 11.123732

OPReactantPairId: 2443, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].C1=CC=C(C=C1)CC(=CC(=O)O[C:20](=[O:21])C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O

OrbPairId : 2522, Prediction : 13.344275
CC[O-:10].CC[O-].C1=CC=C(C=C1)CC(=C[C:20](=[O:21])OC(=O)C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O

OrbPairId : 2518, Prediction : 11.108476

Neg data
[H:20][O:21]C(=CC(=O)OC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O

OrbPairId : 5510795, Prediction : 11.206362

OPReactantPairId: 3337, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]OC1=CC=CC=C1.C=COC1=CC=CC=C1.F

OrbPairId : 3921, Prediction : 3.437055

Neg data
[H:20][F:21].C=COc1ccccc1.C=C[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4214575, Prediction : 4.455735

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : 15.673956
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 10.223382

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 5008504, Prediction : 16.534869

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 : 11.768511

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

OrbPairId : 236752, Prediction : 13.481152

OPReactantPairId: 2900, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3026, Prediction : 10.478059

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr

OrbPairId : 3156492, Prediction : 11.610252

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 : 19.779580

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 : 3508942, Prediction : 22.688772

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2418, Prediction : 12.024259

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

OrbPairId : 1199012, Prediction : 14.034881

OPReactantPairId: 3710, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C(C=C(C(=C1)[N+](=O)[O-])F)CC[CH2:20][Br:21].C1=C(C=C(C(=C1)[N+](=O)[O-])F)CCCBr.[OH-:10].[OH-]

OrbPairId : 4342, Prediction : 14.892252

Neg data
[H:20][CH:21](CC1=CC=C(C(=C1)F)[N+](=O)[O-])[CH2:22][Br:23].c1cc(c(cc1CCCBr)F)[N+](=O)[O-].[OH-:10].[OH-]

OrbPairId : 5564385, Prediction : 15.072301

OPReactantPairId: 3661, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4284, Prediction : 14.118047
CC([CH:20](C)[Br:21])Br.CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 4283, Prediction : 12.364973

Neg data
[H:20][CH2:21][CH:22](C(C)Br)[Br:23].CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 5223508, Prediction : 14.491289