OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 2247, Prediction : 5.938873
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : 5.741253

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1220490, Prediction : 11.384311

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 : 7.876709

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

OrbPairId : 2951598, Prediction : 11.936819
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 10.838390

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 : 3.871922

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

OrbPairId : 599150, Prediction : 4.708059
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 536071, Prediction : 4.033855
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 471599, Prediction : 4.657662

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, 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 : 9.425735
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 : 9.111745

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

OrbPairId : 822339, Prediction : 9.472767

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1935, Prediction : 7.981097

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

OrbPairId : 683942, Prediction : 10.635819

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 : 3.843171
[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 : 3.265776

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 : 5.080946
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 : 4.764982
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 : 3.623792

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 1525, Prediction : 0.680807

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

OrbPairId : 36292, Prediction : 1.559002
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20645, Prediction : 2.887830

OPReactantPairId: 1961, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3633, Prediction : 2.430339

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1333176, Prediction : 3.125249

OPReactantPairId: 3252, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3688, Prediction : 4.137749

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4193399, Prediction : 4.755474
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4140284, Prediction : 4.292973
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4083532, Prediction : 4.691802

OPReactantPairId: 3426, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:10][CH:11]([CH+:20]C)OC1=CC=CC=C1.C[CH+]COC1=CC=CC=C1

OrbPairId : 4028, Prediction : 4.864938

Neg data
C[CH+]COc1ccccc1.C[CH+:20]CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4541450, Prediction : 7.455996
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4490538, Prediction : 6.363287

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 : 2.374492

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

OrbPairId : 3809209, Prediction : 4.889570

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3983, Prediction : 6.178780

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 360690, Prediction : 7.322458
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 344358, Prediction : 6.777357

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3157, Prediction : -1.783366

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

OrbPairId : 5492419, Prediction : -0.961461
C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 5492282, Prediction : -1.381735
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCCN

OrbPairId : 5491877, Prediction : -1.001962

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 : 14.108422

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

OrbPairId : 771921, Prediction : 15.088253

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2732, Prediction : -6.294519

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

OrbPairId : 2568210, Prediction : -5.303318
[H:20][O:21]C(=O)C=C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2413666, Prediction : -5.731012

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 : 7.839565

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

OrbPairId : 950368, Prediction : 7.853349

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : 11.456032

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3536905, Prediction : 13.223442

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20](CCC(=O)C)([C:21]#N)[O-:10].CCOC(CCC(=O)C)(C#N)[O-]

OrbPairId : 2304, Prediction : 1.695729

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

OrbPairId : 1536063, Prediction : 4.723791

OPReactantPairId: 2358, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3534, Prediction : 10.287195

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

OrbPairId : 1761423, Prediction : 11.024409

OPReactantPairId: 3231, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[C:12]([CH:11]=[CH:10]C=C2)Br.C1=CC=C(C=C1)C(=O)OC2=C(C=CC=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 3646, Prediction : 2.517955

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2Br.C1=CC=C(C=C1)C(=O)OC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 5247534, Prediction : 2.593059

OPReactantPairId: 2130, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[N:23]=[CH:22][CH:21]=[C:20]1Cl.C1=CN=CC=C1Cl.[NH2-:10].[NH2-]

OrbPairId : 2169, Prediction : 10.366638

Neg data
[H:20][C:21]1=[C:22](C=CN=C1)[Cl:23].c1cnccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1237431, Prediction : 10.846021

OPReactantPairId: 2133, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 2172, Prediction : 10.635921

Neg data
[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 1128862, Prediction : 12.004559

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 4, 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 : 3.995234

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 : 6.062985
[H:20][CH:21](C[O-])[CH2:22][Br:23].CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr

OrbPairId : 3105747, Prediction : 4.677115
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 : 6.878981
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3105570, Prediction : 6.230478

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4166, Prediction : 5.941111

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 5782141, Prediction : 7.833946

OPReactantPairId: 3008, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3142, Prediction : 11.263291

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

OrbPairId : 3264812, Prediction : 13.264107

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 : 11.941169
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 7.826241

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

OrbPairId : 5008504, Prediction : 11.950444

OPReactantPairId: 2724, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li]C=[CH:10][Li:11].[Li]C=C[Li].C1[CH2:20][O:21]1.C1CO1

OrbPairId : 2828, Prediction : 18.506818

Neg data
[Li:21][CH:20]=[CH:10][Li:11].[Li]C=C[Li].C1CO1.C1CO1

OrbPairId : 2682552, Prediction : 21.569502

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 : -0.975607

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

OrbPairId : 226009, Prediction : -0.607364

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 : 14.093924

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

OrbPairId : 827414, Prediction : 14.793433

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 : 19.582883

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 : 21.017555

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 : 5.645424

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

OrbPairId : 5252101, Prediction : 13.293129