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 : -0.869809

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 : 0.368959
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 154479, Prediction : -0.526989

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : -6.249387

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

OrbPairId : 2038217, Prediction : -3.446731

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3906, Prediction : -8.477843

Neg data
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4122252, Prediction : 0.224315
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119318, Prediction : 3.191336
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119272, Prediction : -6.792146
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119033, Prediction : -6.837776

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 : 7.765859

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 : 8.568021

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2231, Prediction : -0.739519

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

OrbPairId : 1390951, Prediction : -0.692781
CC(C)[CH:20](CC(C(C)C)Br)[Br:21].CC(C)C(CC(C(C)C)Br)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1390814, Prediction : -0.389131

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : -8.044626

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4434255, Prediction : -5.710819
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4402252, Prediction : -7.261005

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : 5.310048

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

OrbPairId : 938594, Prediction : 6.302784

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : -9.393267
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 : -9.987854

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

OrbPairId : 3832903, Prediction : -8.329285

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 : 2.866261

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

OrbPairId : 3312858, Prediction : 3.759256

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 : -5.683630

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 : -3.810690

OPReactantPairId: 3799, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 4440, Prediction : -9.669262

Neg data
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 5828073, Prediction : -4.115158
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 5607528, Prediction : -6.301206

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 : 2.182162

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

OrbPairId : 938224, Prediction : 2.360921

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : -4.353636

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

OrbPairId : 906187, Prediction : 1.374329

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3815, Prediction : -4.649411

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

OrbPairId : 1344734, Prediction : 1.385662

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : -2.998822

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 382254, Prediction : -1.207627
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 358436, Prediction : -1.315606

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1947, Prediction : -3.853273

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1161577, Prediction : -3.573132
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038368, Prediction : -3.507965

OPReactantPairId: 1963, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 3728, Prediction : 1.055570

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 874950, Prediction : 1.949608

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : 3.771722

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

OrbPairId : 5237744, Prediction : 4.423965

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 : -14.837288

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 : -13.800248
[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 : -8.537286
[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 : -8.537286
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 : -12.500083

OPReactantPairId: 2140, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2180, Prediction : 5.831229

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1501205, Prediction : 5.993868

OPReactantPairId: 1550, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1546, Prediction : -0.824254

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

OrbPairId : 289024, Prediction : -0.555307

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 : -1.567804

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 : -0.651913

OPReactantPairId: 3607, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 4226, Prediction : -4.224347

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

OrbPairId : 5363550, Prediction : -3.711183

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 : -13.550873

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 : -12.001424
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 : -11.229280
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 : -12.382837
[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 : -11.419356

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 : -5.135927

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 : 3810109, Prediction : 4.060388

OPReactantPairId: 2399, 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])C1=CC=CC=C1.CCOC(=O)CCC(=O)C1=CC=CC=C1

OrbPairId : 2471, Prediction : 6.667498

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

OrbPairId : 3098287, Prediction : 7.164068

OPReactantPairId: 1941, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 1968, Prediction : -3.811192

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

OrbPairId : 1296760, Prediction : -2.893302

OPReactantPairId: 2961, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3094, Prediction : 2.505215

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

OrbPairId : 3243024, Prediction : 2.807830

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])C.CC(=O)C.[NH2:10]O.NO

OrbPairId : 3897, Prediction : -11.191285

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

OrbPairId : 4082321, Prediction : -9.649023

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : -11.996996

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

OrbPairId : 5262547, Prediction : -9.956521

OPReactantPairId: 2528, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2616, Prediction : 2.074868

Neg data
[H:20][OH2+:21].CC[N:10](CC)C(C)(C#CC)O.CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 2085752, Prediction : 4.037039

OPReactantPairId: 1684, ReactionConditionsId: 1

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 : 1694, Prediction : -3.917054

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

OrbPairId : 323714, Prediction : -3.441205
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 307319, Prediction : -3.308219