OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2869, Prediction : 12.464985

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

OrbPairId : 2780386, Prediction : 13.415260

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 4011, Prediction : 8.367296
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 4009, Prediction : 7.563649

Neg data
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:11]=[CH:10]CC1=CC=CC=C1

OrbPairId : 855622, Prediction : 7.652220
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822339, Prediction : 8.201194

OPReactantPairId: 1624, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[OH:10].CCO.[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+]

OrbPairId : 1625, Prediction : 1.179611

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

OrbPairId : 102075, Prediction : 2.117685

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 3, Link

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

OrbPairId : 3676, Prediction : 0.369053
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3675, Prediction : 0.110294

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

OrbPairId : 3997571, Prediction : 1.776016
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961867, Prediction : 1.300876
c1ccc(cc1)CC=CCO.[CH:11]1=[CH:10]C=C(C=C1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3851634, Prediction : 0.128898

OPReactantPairId: 2178, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC(=O)C=C(CC1=CC=CC=C1)O.[NH2-:10].[NH2-]

OrbPairId : 2223, Prediction : 12.908338

Neg data
CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O.[NH2-:10].[NH2-]

OrbPairId : 1952059, Prediction : 13.848096

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 12.076918

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 2997615, Prediction : 12.452255

OPReactantPairId: 2286, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:10]#[C:11]C1=CC=CC=C1.CC#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2346, Prediction : 4.830219

Neg data
[H:20][OH2+:21].CC#Cc1ccccc1.CC#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1525178, Prediction : 5.849970

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2153, Prediction : 7.955019

Neg data
C[NH+:21]=[CH:20]CCO.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 1140771, Prediction : 8.551744

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 : 10.284981

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

OrbPairId : 3312858, Prediction : 12.206242

OPReactantPairId: 1719, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1730, Prediction : 9.887881

Neg data
CC[CH+:20]OC.CC[CH+]OC.C[O:10]CC=C.COCC=C

OrbPairId : 211019, Prediction : 10.489942

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4437, Prediction : -0.652376

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

OrbPairId : 5625290, Prediction : 2.853605
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 5607151, Prediction : 6.150151

OPReactantPairId: 3214, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3600, Prediction : -1.264717

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

OrbPairId : 3768825, Prediction : -0.686565

OPReactantPairId: 3544, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4153, Prediction : 16.174284

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

OrbPairId : 4900601, Prediction : 16.689947
CC=O.CC=O.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4900563, Prediction : 21.123729

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 : 1.817126

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

OrbPairId : 639966, Prediction : 4.081158

OPReactantPairId: 1594, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1594, Prediction : 13.544452

Neg data
[CH2:20]1C([OH+:21]1)CCCCCO.C1C([OH+]1)CCCCCO.C1C(O1)CCCCC[OH:10].C1C(O1)CCCCCO

OrbPairId : 1123060, Prediction : 13.636216

OPReactantPairId: 2674, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2771, Prediction : 5.833561

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

OrbPairId : 2523068, Prediction : 6.499038

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 4.761251

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

OrbPairId : 1655017, Prediction : 8.617096
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654617, Prediction : 11.263608
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654545, Prediction : 10.781391

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 3155, Prediction : -6.352715

Neg data
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4259263, Prediction : -5.737952
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4112102, Prediction : -1.397925
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4112011, Prediction : -1.397925
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4107692, Prediction : -4.490707

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 10.204829

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

OrbPairId : 1760659, Prediction : 10.665698

OPReactantPairId: 3442, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4046, Prediction : 5.339031

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

OrbPairId : 4514560, Prediction : 6.437495

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2547, Prediction : 6.530137

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

OrbPairId : 1902859, Prediction : 8.902298
[H:20][OH2+:21].[CH2:11]=[CH:10]CO.C=CCO.[OH3+]

OrbPairId : 1891166, Prediction : 7.552623

OPReactantPairId: 1786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1803, Prediction : 2.100536

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 724713, Prediction : 2.221918

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 : 18.637732

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

OrbPairId : 89495, Prediction : 20.621370

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : 0.418753

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCCOc1ccccc1.[FH:10]

OrbPairId : 4390795, Prediction : 1.554594
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4279155, Prediction : 2.255606

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 3910, Prediction : 3.495838

Neg data
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4121770, Prediction : 6.102752

OPReactantPairId: 1923, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 1949, Prediction : 3.511059

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 : 1134756, Prediction : 3.661594

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 : 2.195650

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

OrbPairId : 303414, Prediction : 4.206950

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2760, Prediction : -5.160028

Neg data
CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 2482200, Prediction : -3.981795

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : 12.734579

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

OrbPairId : 1947575, Prediction : 12.853120

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 : 17.958226

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 : 18.942253

OPReactantPairId: 3372, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]C1=CC=CC=C1.C=CC1=CC=CC=C1.F

OrbPairId : 3960, Prediction : 0.148715

Neg data
[H:20][F:21].C=Cc1ccccc1.C=Cc1ccccc1.[FH:10]

OrbPairId : 4471227, Prediction : 1.563406

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 : 4.262247

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

OrbPairId : 5252101, Prediction : 11.392467

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 2318, Prediction : 4.744971

Neg data
[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 1343848, Prediction : 9.395116

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3694, Prediction : 8.184310
C[CH+:20]C.C[CH+]C.C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1

OrbPairId : 3693, Prediction : 7.474855

Neg data
C[CH+:20]C.C[CH+]C.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 3876130, Prediction : 8.130958