OPReactantPairId: 2284, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2343, Prediction : 37.436161

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1479470, Prediction : 51.851996

OPReactantPairId: 1901, ReactionConditionsId: 1

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 : 1927, Prediction : 23.134462

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

OrbPairId : 636002, Prediction : 26.103185

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1993, Prediction : 31.842526

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

OrbPairId : 934315, Prediction : 32.485427

OPReactantPairId: 3782, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][O:21]C.CO.[C-:10]#CC[O-].[C-]#CC[O-]

OrbPairId : 4420, Prediction : 39.671958
[H:20][O:21]C.CO.[C-]#CC[O-:10].[C-]#CC[O-]

OrbPairId : 4421, Prediction : 27.502746

Neg data
[H:20][O:21]C.CO.[C-:11]#[C:10]C[O-].[C-]#CC[O-]

OrbPairId : 5417320, Prediction : 27.650161

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : 24.001799

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

OrbPairId : 36094, Prediction : 25.180079
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 22530, Prediction : 24.945565

OPReactantPairId: 1879, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1

OrbPairId : 1903, Prediction : 22.315183
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 1904, Prediction : 22.351371

Neg data
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164529, Prediction : 25.457767

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
[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 : 15.925387
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 : 15.352145

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

OrbPairId : 4027093, Prediction : 18.233951
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3976681, Prediction : 16.067292

OPReactantPairId: 1760, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3652, Prediction : 26.182301
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3653, Prediction : 26.006761

Neg data
c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 315180, Prediction : 26.319732

OPReactantPairId: 1496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 1490, Prediction : 14.335100

Neg data
[H:10][CH2:11][CH+:20]C(C)(C)C.C[CH+]C(C)(C)C

OrbPairId : 36584, Prediction : 17.672247

OPReactantPairId: 3402, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3995, Prediction : 26.276918

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

OrbPairId : 4280643, Prediction : 29.243025

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 : 139.068195

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 : 2642496, Prediction : 140.259114

OPReactantPairId: 1760, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 1774, Prediction : 25.946227
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 1778, Prediction : 25.770335

Neg data
c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 318198, Prediction : 26.083607

OPReactantPairId: 3235, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : 13.167319

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

OrbPairId : 3745433, Prediction : 16.420903

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 : 25.092222

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

OrbPairId : 1423088, Prediction : 25.922298

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 33, Link

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

OrbPairId : 3136, Prediction : -11.283776

Neg data
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4409757, Prediction : -0.078601
[H:20][CH:21](CC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4409641, Prediction : -8.537420
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:20](=[O:21])O)CN

OrbPairId : 4409126, Prediction : 4.389844
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:20](=[O:21])O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4409012, Prediction : 2.942743
[H:21][CH:20](CCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4408228, Prediction : -9.140942
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)[CH2:20][NH2:21]

OrbPairId : 4407968, Prediction : -7.000358
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21](CC(=O)O)[CH2:20]N

OrbPairId : 4407734, Prediction : -10.481240
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 4406289, Prediction : -10.737634
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404479, Prediction : 15.759404
[H:20][O:21]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4404382, Prediction : 8.373099
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404281, Prediction : 0.118836
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404168, Prediction : -0.211291
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4403964, Prediction : -0.202844
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4399207, Prediction : -2.952690
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4399070, Prediction : -3.374967
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4398721, Prediction : -3.608407
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 4382250, Prediction : -6.870890
[H:20][O:21]C(=O)CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4382132, Prediction : -10.799979
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4328786, Prediction : -8.439954
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4328339, Prediction : -5.010481
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323217, Prediction : 5.353582
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323112, Prediction : -7.061180
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322879, Prediction : -9.304533
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322646, Prediction : -9.327358
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263839, Prediction : 2.718768
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263573, Prediction : -8.970434
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263348, Prediction : -11.084448
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263124, Prediction : -11.045253
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:20](=[O:10])[OH:21])CN.C(CC(=O)O)CN

OrbPairId : 4281140, Prediction : -7.760920
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4269392, Prediction : -10.994374
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4269051, Prediction : -7.957961
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3533485, Prediction : -3.329244
[H:20][O:21]C(=O)CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3498970, Prediction : -6.954205

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 27.958225

Neg data
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)([OH:10])O.[OH3+]

OrbPairId : 5557447, Prediction : 28.707404

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 : 23.374504

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

OrbPairId : 638148, Prediction : 26.339067

OPReactantPairId: 2776, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[OH:10].CO.C1=CC=C(C=C1)[C:20](=[O:21])Cl.C1=CC=C(C=C1)C(=O)Cl

OrbPairId : 2884, Prediction : 6.026908

Neg data
[H:20][O:21]C.C[OH:10].c1ccc(cc1)C(=O)Cl.c1ccc(cc1)C(=O)Cl

OrbPairId : 3078359, Prediction : 6.798709

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][O+:21]=C1CCCCC1.C1CCC(=[OH+])CC1.C1=CC=[N:10]C=C1.C1=CC=NC=C1

OrbPairId : 4413, Prediction : 16.855956

Neg data
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5444175, Prediction : 18.483354
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5442055, Prediction : 19.541547
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : 17.782130
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : 18.771147

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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 : 3604, Prediction : 9.269669

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 : 3998667, Prediction : 10.170619
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 : 3977820, Prediction : 11.551056
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 : 3922147, Prediction : 9.513928

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 36, 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 : -11.271600

Neg data
[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4608117, Prediction : -8.734533
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)C[C:20](=[O:21])O

OrbPairId : 4607558, Prediction : -5.299538
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599334, Prediction : 5.035565
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599194, Prediction : -7.347760
[H:20][NH:21]CCCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4599053, Prediction : -7.347760
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598928, Prediction : -9.596144
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598666, Prediction : -9.643527
[H:20][CH:21](CCN)CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598111, Prediction : -9.624064
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:20](=[O:10])[OH:21].C(CCN)CC(=O)O

OrbPairId : 4546529, Prediction : -8.035391
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4530950, Prediction : -8.229365
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4523124, Prediction : 2.400100
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4522843, Prediction : -9.252858
[H:20][NH:21]CCCC[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4522711, Prediction : -9.252858
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 4361506, Prediction : -7.136142
[H:20][O:21]C(=O)CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4361378, Prediction : -7.136142
[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4396336, Prediction : -0.371897
[H:20][CH:21](CCC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4396196, Prediction : -8.301879
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4395692, Prediction : 4.095735
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:20](=[O:21])O.C(CCN)CC(=O)O

OrbPairId : 4395568, Prediction : 5.381273
[H:21][CH:20](CCCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4394790, Prediction : -9.438754
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(C[CH2:20][NH2:21])CC(=O)O

OrbPairId : 4394533, Prediction : -7.262433
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C([CH2:21][CH2:20]N)CC(=O)O

OrbPairId : 4394272, Prediction : -10.756563
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 4392672, Prediction : -10.998574
[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 : 4388946, Prediction : 15.449224
[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 : 4388813, Prediction : 15.449224
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388677, Prediction : -0.172715
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388557, Prediction : -0.499793
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388328, Prediction : -0.523675
[H:20][CH:21](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388201, Prediction : -10.907987
[H:20][CH:21](CCC(=O)O)CN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388077, Prediction : -5.000617
[H:20][CH:21](CCN)CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4387823, Prediction : -0.549799
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 : 4382884, Prediction : -2.925231
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382734, Prediction : -3.346553
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382354, Prediction : -3.580040
[H:20][O:21]C(=O)CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3557632, Prediction : -7.247358
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3597484, Prediction : -3.631532

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 : 57.450653

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 : 57.927445

OPReactantPairId: 2912, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3037, Prediction : 41.423808

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

OrbPairId : 3037973, Prediction : 45.908767

OPReactantPairId: 2141, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21](=[C:22](C)[Br:23])C.CC=C(C)Br.[NH2-:10].[NH2-]

OrbPairId : 2181, Prediction : 46.523321

Neg data
[H:20][CH2:21][C:22](=CC)[Br:23].CC=C(C)Br.[NH2-:10].[NH2-]

OrbPairId : 1103841, Prediction : 51.094011

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3667, Prediction : 15.870597
C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3668, Prediction : 14.767389

Neg data
C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3794523, Prediction : 19.236113

OPReactantPairId: 1879, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1

OrbPairId : 3961, Prediction : 22.216641
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3962, Prediction : 22.263213

Neg data
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131500, Prediction : 25.338673

OPReactantPairId: 2776, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[OH:10].CO.C1=CC=C(C=C1)[C:20](=[O:21])Cl.C1=CC=C(C=C1)C(=O)Cl

OrbPairId : 3228, Prediction : 7.657681

Neg data
[H:20][O:21]C.C[OH:10].c1ccc(cc1)C(=O)Cl.c1ccc(cc1)C(=O)Cl

OrbPairId : 3071348, Prediction : 8.640665

OPReactantPairId: 3427, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4030, Prediction : 25.219335
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:11]1=[CH:10]C=CC=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4032, Prediction : 26.593725

Neg data
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:10]=[CH:11]COC1=CC=CC=C1

OrbPairId : 4722619, Prediction : 25.507349

OPReactantPairId: 3022, ReactionConditionsId: 3

NumPos: 1, numNeg: 9, Link

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

OrbPairId : 3156, Prediction : -11.044518

Neg data
[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3989367, Prediction : -9.405711
CC(=O)[OH:10].C[C:20](=[O:21])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3988950, Prediction : -3.504918
C[C:20](=[O:10])[OH:21].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3963691, Prediction : -6.700513
C[C:11](=[O:10])O.C[C:20](=[O:21])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3957046, Prediction : -6.520532
[H:20][O:21]C(=O)C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3956234, Prediction : 4.022868
[H:20][O:21]C(=O)C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987880, Prediction : 6.645239
[H:20][CH2:21]C(=O)O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987773, Prediction : -9.972818
[H:20][O:21]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3463010, Prediction : -2.381036
[H:20][O:21]C(=O)C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3438502, Prediction : -6.035336

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 27.575662
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : 28.247069

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

OrbPairId : 4864314, Prediction : 29.213421

OPReactantPairId: 3375, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3965, Prediction : 29.201185
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)[N+](=O)[O-].C1=CC2=CC=C(C=C2C=C1)[N+](=O)[O-]

OrbPairId : 3966, Prediction : 29.010620

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)[N+](=O)[O-].[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)[N+](=O)[O-]

OrbPairId : 4202130, Prediction : 29.297503

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : 31.708994

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

OrbPairId : 927319, Prediction : 32.337219

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1728, Prediction : 11.360336

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

OrbPairId : 226713, Prediction : 12.809409

OPReactantPairId: 3044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3181, Prediction : 29.571612
CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3184, Prediction : 30.406487

Neg data
CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 3379525, Prediction : 30.212889

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 : 37.476932

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

OrbPairId : 2888132, Prediction : 48.994093
CC[CH:20]([N+](=O)[O-])[Br:21].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2887662, Prediction : 45.227949

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2326, Prediction : 25.120379

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

OrbPairId : 1386048, Prediction : 25.991727

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 : 56.805289

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 : 56.832491

OPReactantPairId: 1896, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C[C:10](=[CH:11][O:12]C)C.CC(=COC)C.[OH3+]

OrbPairId : 1922, Prediction : 27.441378

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

OrbPairId : 647315, Prediction : 28.401070
[H:20][OH2+:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.[OH3+]

OrbPairId : 637759, Prediction : 28.231227

OPReactantPairId: 2920, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3050, Prediction : 24.443350

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

OrbPairId : 3990772, Prediction : 27.338463

OPReactantPairId: 2124, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
CC1=CC=C[C:21]#[C:20]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2162, Prediction : 26.764806
CC1=CC=C[C:20]#[C:21]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2163, Prediction : 26.714782

Neg data
[H:20][CH2:21]C1=CC=CC#C1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1201133, Prediction : 27.002672

OPReactantPairId: 2858, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2975, Prediction : 32.504308

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

OrbPairId : 2977088, Prediction : 46.800548

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3084, Prediction : 30.008500

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

OrbPairId : 3100015, Prediction : 30.406775

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : 27.992116
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 : 27.932705

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

OrbPairId : 3814271, Prediction : 30.780427