OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3986, Prediction : 10.552986

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4594596, Prediction : 10.683371
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4652958, Prediction : 11.190377
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4531277, Prediction : 11.245478

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : -5.997283

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 : -4.096529
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2482640, Prediction : -3.720381

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 : 4.881977

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

OrbPairId : 2038217, Prediction : 7.507722

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3906, Prediction : 2.850871

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

OrbPairId : 4122252, Prediction : 12.418679
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119318, Prediction : 16.215621
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119272, Prediction : 5.757818
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119033, Prediction : 3.628899
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4105737, Prediction : 3.792210

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : 15.610329

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

OrbPairId : 938594, Prediction : 16.980320

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2102, Prediction : 14.799697

Neg data
CC(=[OH+])c1ccccc1.C[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 974476, Prediction : 16.287985

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3475, Prediction : 10.982412

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3536880, Prediction : 16.542328

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4182, Prediction : 1.931489

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

OrbPairId : 5049868, Prediction : 3.690320
[H:20][O:21]C(C)CC#N.CC[O-:10].CC[O-].CC(CC#N)O

OrbPairId : 5048876, Prediction : 9.017630

OPReactantPairId: 2044, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C=CC=[O:10].C=CC=O.[OH3+]

OrbPairId : 2078, Prediction : 7.408405

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C=O.C=CC=O.[OH3+]

OrbPairId : 950966, Prediction : 9.366910
[H:20][OH2+:21].[CH2:10]=[CH:11]C=O.C=CC=O.[OH3+]

OrbPairId : 948375, Prediction : 8.456035

OPReactantPairId: 1475, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1471, Prediction : 1.939804

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.Br.Br

OrbPairId : 6566, Prediction : 5.420431

OPReactantPairId: 1938, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.COC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3657, Prediction : 7.594519

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:10]=[CH:11]C=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1234952, Prediction : 7.659014

OPReactantPairId: 2162, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2205, Prediction : 6.523133

Neg data
Cc1ccncc1.CC1=CC=N[CH:20]=[CH:21]1.[NH2-:10].[NH2-]

OrbPairId : 1140153, Prediction : 6.690207

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : -3.775116

Neg data
[H:20][O:21]C(=O)C=C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2413666, Prediction : -3.618783

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 : 16.496254

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 : 16.759291

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
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 : 1670, Prediction : 9.523243
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 : 1671, Prediction : 10.717781

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

OrbPairId : 822788, Prediction : 10.001256

OPReactantPairId: 2674, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2771, Prediction : 8.705901

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

OrbPairId : 2523068, Prediction : 9.575698

OPReactantPairId: 1501, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2393, Prediction : 5.309250

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

OrbPairId : 87961, Prediction : 5.415419

OPReactantPairId: 1859, ReactionConditionsId: 2

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)O.C1=CC=C(C=C1)O

OrbPairId : 3789, Prediction : 9.394150
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)O.C1=CC=C(C=C1)O

OrbPairId : 3791, Prediction : 10.829873

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

OrbPairId : 726686, Prediction : 12.162166

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 : -4.590057

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 : -4.183274
[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 : 1.843121
[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 : 1.843121
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 : -1.658104

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 : 9.298320
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 : 10.140636

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 : 10.900920

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4190, Prediction : 14.473313

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

OrbPairId : 5011145, Prediction : 14.696277

OPReactantPairId: 3799, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : -1.388322

Neg data
[H:20][CH:21]1CC2CCCCC2([NH2+:23][CH2:22]1)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 5830824, Prediction : -1.267538
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 5828073, Prediction : 6.826659
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 5607528, Prediction : 6.135810

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 : 9.047702

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

OrbPairId : 1140771, Prediction : 10.248809

OPReactantPairId: 3715, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4347, Prediction : 13.572457

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

OrbPairId : 5325924, Prediction : 13.860049

OPReactantPairId: 2267, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 3817, Prediction : 12.721396

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

OrbPairId : 1373388, Prediction : 12.785916

OPReactantPairId: 1724, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, 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 : 6.675032

Neg data
c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 565969, Prediction : 8.127824
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 342908, Prediction : 7.439905
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 301129, Prediction : 7.715678
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 285578, Prediction : 7.378838

OPReactantPairId: 3151, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3521, Prediction : 7.185712

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

OrbPairId : 3636629, Prediction : 8.064696

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 : 5.373771

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 : 15.000918