OPReactantPairId: 3637, ReactionConditionsId: 1

NumPos: 3, numNeg: 3, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 4303, Prediction : 18.378196
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 4301, Prediction : 18.422583
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 4257, Prediction : 13.358202

Neg data
[H:20][C:21]1(C(CCCC1CC)C)Cl.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 5168040, Prediction : 14.593059
[H:20][C:21]1(CCCC(C1Cl)C)CC.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 5167981, Prediction : 14.936260
[H:20][C:21]1(CCCC(C1Cl)CC)C.CCC1CCCC(C1Cl)C.[OH-:10].[OH-]

OrbPairId : 5167917, Prediction : 14.869895

OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 18.516930

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 162667, Prediction : 20.788257
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 154479, Prediction : 20.125296

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
CC[O-:10].CC[O-].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I

OrbPairId : 2752, Prediction : 1.463316

Neg data
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2485061, Prediction : 5.459051
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2482640, Prediction : 5.302224
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2482581, Prediction : 2.801456

OPReactantPairId: 1739, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3641, Prediction : 16.145062

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 599150, Prediction : 16.491001
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 536071, Prediction : 16.308247
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 471599, Prediction : 16.437449

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 : 29.033359

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 : 31.144313

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : 15.890386

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 835608, Prediction : 16.272389

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 : 14.749746

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

OrbPairId : 762195, Prediction : 16.146103
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 742180, Prediction : 15.197043

OPReactantPairId: 1631, ReactionConditionsId: 2

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 : 3711, Prediction : 19.424183

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

OrbPairId : 257671, Prediction : 20.288757

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 : 18.706887
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 18.565637

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

OrbPairId : 156911, Prediction : 20.427203
[H:20][CH2:21][C+:22](C)CO.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 189605, Prediction : 19.403503
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148397, Prediction : 20.731386

OPReactantPairId: 1541, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C=CC[OH:10].C=CCO.Br

OrbPairId : 1537, Prediction : 13.515363

Neg data
[H:20][Br:21].[CH2:11]=[CH:10]CO.C=CCO.Br

OrbPairId : 12738, Prediction : 13.538533

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4178, Prediction : 9.682851

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

OrbPairId : 4961487, Prediction : 11.730595
[H:20][O:21]C(C)(C)CC#N.CC[O-:10].CC[O-].CC(C)(CC#N)O

OrbPairId : 4961061, Prediction : 18.764052

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1453, Prediction : 10.793330

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

OrbPairId : 139365, Prediction : 12.042719

OPReactantPairId: 2075, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 3747, Prediction : 15.877709

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1479164, Prediction : 18.367550

OPReactantPairId: 2269, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3818, Prediction : 17.978478

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

OrbPairId : 1383319, Prediction : 18.509026

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 : 23.374979

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

OrbPairId : 1601546, Prediction : 23.767723

OPReactantPairId: 1952, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1979, Prediction : 24.064057

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

OrbPairId : 771921, Prediction : 25.021878

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 6, Link

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

OrbPairId : 3011, Prediction : 17.076273

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

OrbPairId : 3111140, Prediction : 17.994369
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-:10])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3112306, Prediction : 17.562926
C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3112181, Prediction : 20.372728
C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3112126, Prediction : 21.721498
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050765, Prediction : 22.609541
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050698, Prediction : 24.588899

OPReactantPairId: 2817, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2927, Prediction : 23.107729

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3352365, Prediction : 25.003608

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1800, Prediction : 14.793261

Neg data
CN(C)c1ccccc1Br.CN(C)C1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 510040, Prediction : 15.527916

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : 20.165507

Neg data
[H:20][O+:21]=CCC.CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 63215, Prediction : 20.548062

OPReactantPairId: 1859, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[OH:10].C1=CC=C(C=C1)O

OrbPairId : 1881, Prediction : 19.133413

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)O.[CH:10]1=[CH:11]C=C(C=C1)O

OrbPairId : 551788, Prediction : 20.102026
C[CH+:20]C.C[CH+]C.c1ccc(cc1)O.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 558177, Prediction : 20.232071

OPReactantPairId: 1580, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1579, Prediction : 19.235556
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1582, Prediction : 20.518929

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 86265, Prediction : 20.002590

OPReactantPairId: 3221, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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 : 3607, Prediction : 5.225244

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

OrbPairId : 3872990, Prediction : 6.775128
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 3872964, Prediction : 7.381541
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 3866984, Prediction : 6.512344
[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 : 3866883, Prediction : 5.855464

OPReactantPairId: 2909, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3034, Prediction : 20.197182

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3426048, Prediction : 20.437572

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 : 28.343041

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 : 3499349, Prediction : 30.986973

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 : 18.858748

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

OrbPairId : 2167597, Prediction : 20.417417

OPReactantPairId: 1724, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1736, Prediction : 16.092279

Neg data
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 342908, Prediction : 16.408488
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 285578, Prediction : 16.401830

OPReactantPairId: 2956, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3089, Prediction : 18.666869

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

OrbPairId : 3212534, Prediction : 19.563417

OPReactantPairId: 1969, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1997, Prediction : 24.042852

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

OrbPairId : 827414, Prediction : 24.743804

OPReactantPairId: 2874, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2997, Prediction : 23.918252

Neg data
[H:20][CH:21]([C:22](=[OH+:23])CC)Br.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3064986, Prediction : 25.811541
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3064890, Prediction : 25.417673

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 21.652318

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

OrbPairId : 3200251, Prediction : 21.909264
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200136, Prediction : 23.989595