OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:10](=[CH:11]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 1519, Prediction : 63.819259

Neg data
C[C:11](=[CH:10]CCC[C+:20](C)C)C.CC(=CCCC[C+](C)C)C

OrbPairId : 64606, Prediction : 65.009136

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 2246, Prediction : 38.714932
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 39.788198

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

OrbPairId : 1235366, Prediction : 41.017758

OPReactantPairId: 2621, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10].CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2715, Prediction : 25.935764

Neg data
C[C:20](CCC=C[N-:10]C)([NH+:21]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2395985, Prediction : 27.699927
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2391066, Prediction : 27.596399
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2391014, Prediction : 27.596399

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1480, Prediction : 30.917955

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

OrbPairId : 22530, Prediction : 31.458176

OPReactantPairId: 3248, ReactionConditionsId: 2

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
c1ccncc1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3804426, Prediction : 22.702883
c1ccncc1.[CH:10]1=[CH:11]C=NC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3800986, Prediction : 21.789488
c1ccncc1.[CH:13]1=[CH:12][CH:11]=[N:10]C=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3822738, Prediction : 7.788815
c1ccncc1.C1=[CH:11][CH:10]=NC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3841507, Prediction : 6.640532
c1ccncc1.C1=CC=[N:11][CH:10]=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3889134, Prediction : 6.491042
c1ccncc1.[CH:10]1=CC=NC=[CH:11]1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3796976, Prediction : 6.262002
c1ccncc1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 3804541, Prediction : 4.094261
c1ccncc1.[CH:10]1=[CH:11]C=NC=C1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 3801080, Prediction : 3.310401
c1ccncc1.C1=CC=[N:10][CH:11]=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3871721, Prediction : 0.703555
c1ccncc1.C1=C[CH:20]=[N:21]C=C1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 3862874, Prediction : -0.902262

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 : 57.571911

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

OrbPairId : 36584, Prediction : 59.474267

OPReactantPairId: 2114, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO.CNC=CCO.[OH3+]

OrbPairId : 2152, Prediction : 35.641969

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

OrbPairId : 1091272, Prediction : 36.205034

OPReactantPairId: 2021, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2054, Prediction : 33.295740

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

OrbPairId : 937698, Prediction : 34.412042

OPReactantPairId: 3092, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
CC(c1ccccc1)Br.C[CH:20]([C:13]1=[CH:12][CH:11]=[CH:10]C=C1)[Br:21]

OrbPairId : 3528606, Prediction : 18.931277
CC(c1ccccc1)Br.C[CH:20]([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)[Br:21]

OrbPairId : 3513183, Prediction : 18.700307
CC(c1ccccc1)Br.C[CH:20]([C:11]1=[CH:10]C=CC=C1)[Br:21]

OrbPairId : 3521265, Prediction : 18.277660
CC([C:13]1=[CH:12][CH:11]=[CH:10]C=C1)Br.C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3528706, Prediction : 18.100899
CC([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)Br.C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3513284, Prediction : 18.017770
CC([C:11]1=[CH:10]C=CC=C1)Br.C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3521362, Prediction : 17.570639
[H:20][CH2:21][CH:22](C1=CC=CC=C1)[Br:23].CC([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)Br

OrbPairId : 3513534, Prediction : 11.254342
[H:20][CH2:21][CH:22]([C:13]1=[CH:12][CH:11]=[CH:10]C=C1)[Br:23].CC(c1ccccc1)Br

OrbPairId : 3528849, Prediction : 5.951127
[H:20][CH2:21][CH:22]([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)[Br:23].CC(c1ccccc1)Br

OrbPairId : 3513425, Prediction : 5.760486
[H:20][C:21](C)(C1=CC=CC=C1)Br.CC([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)Br

OrbPairId : 3507538, Prediction : 4.855744

OPReactantPairId: 3370, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3958, Prediction : 66.756045

Neg data
C[CH+]CCOc1ccccc1.C[CH+:20]CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4385058, Prediction : 67.944249

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4178, Prediction : 30.528499

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

OrbPairId : 4826793, Prediction : 31.803768

OPReactantPairId: 3316, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3871, Prediction : 58.815953
C[CH+:20]C.C[CH+]C.CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3872, Prediction : 70.043132

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-]

OrbPairId : 4106771, Prediction : 59.911823
[H:10][CH2:11][CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 4024403, Prediction : 60.894540

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 : 33.229157

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

OrbPairId : 941165, Prediction : 34.359708

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3983, Prediction : 64.968383

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

OrbPairId : 322501, Prediction : 67.826253

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : 27.277728
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : 25.104965
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=CC=NC=[CH:11]1

OrbPairId : 5400928, Prediction : 11.998882
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=CC=NC=[CH:11]1

OrbPairId : 5403100, Prediction : 8.411815
c1ccncc1.C1CC[C:21](=[OH+:20])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411792, Prediction : 5.638244
[H:10][C:11]1=CC=NC=C1.[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1

OrbPairId : 5607468, Prediction : 5.181653
[H:20][CH:21]1CCC(=[OH+])CC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409023, Prediction : 2.244924
[H:20][CH:21]1CCCC(=[OH+])C1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409134, Prediction : 1.451653
[H:20][CH:21]1CCCCC1=[OH+].c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409225, Prediction : 0.271779
c1ccncc1.C1CCC(=[OH+])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11][CH:21]=[N:20]C=C1

OrbPairId : 5408190, Prediction : -6.971398

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:10](=[CH:11]CC[C+:20](C)C)C.CC(=CCC[C+](C)C)C

OrbPairId : 1512, Prediction : 62.112251

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

OrbPairId : 49823, Prediction : 63.943888

OPReactantPairId: 2317, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.[OH3+]

OrbPairId : 2644023, Prediction : 30.594895
CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.CCCN1[C:20](=[O:21])C2=C(C1(O)O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2635744, Prediction : 14.089605
[H:20][O:21]C1(C2=C(C=CC=C2)C(=O)N1CCC)O.CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2623522, Prediction : 13.714976
[H:20][OH2+:21].CCCN1C(=O)c2ccccc2C1(O)O.CCCN1C(=O)C2=C([C:11]1([OH:10])O)C=CC=C2.[OH3+]

OrbPairId : 2601107, Prediction : 9.613701
CCCN1C(=O)c2ccccc2C1(O)O.CCCN1[C:20](=[O:21])C2=C(C1([OH:10])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2635598, Prediction : 4.701351
[H:20][CH2:21]CCN1C(=O)C2=C(C1(O)O)C=CC=C2.CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2621885, Prediction : 4.430953
[H:20][OH2+:21].[H:10][O:11]C1(C2=C(C=CC=C2)C(=O)N1CCC)O.CCCN1C(=O)c2ccccc2C1(O)O.[OH3+]

OrbPairId : 3178597, Prediction : 2.882797
CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.CCCN1C(=O)C2=C([C:20]1([OH:21])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2640708, Prediction : 2.841195
[H:20][CH:21](C)CN1C(=O)C2=C(C1(O)O)C=CC=C2.CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2623153, Prediction : 2.465475
[H:20][O:21][C:22]1(C2=C(C=CC=C2)C(=O)N1CCC)[OH:23].CCCN1C(=O)C2=C(C1([OH:10])O)C=CC=C2.[OH3+].[OH3+]

OrbPairId : 2641444, Prediction : 2.166356

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : 31.006508

Neg data
[H:20][O+:21]=CCC.CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 61157, Prediction : 32.238488

OPReactantPairId: 3225, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3634, Prediction : 21.499886
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3635, Prediction : 30.815740

Neg data
COc1cccc(c1)[N+](=O)[O-].COC1=CC(=CC=C1)[N+:20](=[O:21])[O-:10].BrBr.BrBr

OrbPairId : 3884963, Prediction : 33.073603
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 3757045, Prediction : 24.510160

OPReactantPairId: 3082, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
C=CC(c1ccccc1)Br.C=C[CH:20]([C:13]1=[CH:12][CH:11]=[CH:10]C=C1)[Br:21]

OrbPairId : 3611232, Prediction : 19.197081
C=CC(c1ccccc1)Br.C=C[CH:20]([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)[Br:21]

OrbPairId : 3590561, Prediction : 18.957142
C=CC(c1ccccc1)Br.[CH2:10]=[CH:11][CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3378804, Prediction : 18.792908
C=CC(c1ccccc1)Br.C=C[CH:20]([C:11]1=[CH:10]C=CC=C1)[Br:21]

OrbPairId : 3601239, Prediction : 18.539629
C=CC([C:13]1=[CH:12][CH:11]=[CH:10]C=C1)Br.C=C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3611342, Prediction : 18.362655
C=CC([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)Br.C=C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3590675, Prediction : 18.270209
[CH2:10]=[CH:11]C(C1=CC=CC=C1)Br.C=C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3378896, Prediction : 18.085969
C=CC([C:11]1=[CH:10]C=CC=C1)Br.C=C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3601331, Prediction : 17.825136
[CH2:11]=[CH:10]C(C1=CC=CC=C1)Br.C=C[CH:20](C1=CC=CC=C1)[Br:21]

OrbPairId : 3401623, Prediction : 16.118685
[H:20][C:21](=C)[CH:22](C1=CC=CC=C1)[Br:23].C=CC([C:12]1=[CH:13]C=C[CH:10]=[CH:11]1)Br

OrbPairId : 3591217, Prediction : 12.646571

OPReactantPairId: 1923, ReactionConditionsId: 2

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 : 3656, Prediction : 31.769535

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 : 1089961, Prediction : 31.966772

OPReactantPairId: 2956, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3089, Prediction : 39.845671

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

OrbPairId : 3116815, Prediction : 41.109239

OPReactantPairId: 3274, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].COC1=CC=C(C=C1)[CH2:20][Cl:21].COC1=CC=C(C=C1)CCl

OrbPairId : 3727, Prediction : 32.171748

Neg data
CC[O-:10].CC[O-].COc1ccc(cc1)CCl.COC1=C[CH:21]=[C:20](C=C1)CCl

OrbPairId : 4368346, Prediction : 32.190811

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 : 31.948623

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 : 1087157, Prediction : 32.204374

OPReactantPairId: 3240, ReactionConditionsId: 2

NumPos: 2, numNeg: 3, Link

Pos data
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3669, Prediction : 12.709140
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3670, Prediction : 21.617541

Neg data
COc1cccc(c1)[N+](=O)[O-].COC1=CC(=CC=C1)[N+:20](=[O:21])[O-:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 4258668, Prediction : 33.073603
COc1cccc(c1)[N+](=O)[O-].COC1=C[C:21](=CC=C1)[N+:20](=O)[O-:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 4258592, Prediction : 15.456605
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3866621, Prediction : 14.016666

OPReactantPairId: 3623, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4242, Prediction : 38.985223

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

OrbPairId : 4968339, Prediction : 40.073402

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 17.091653

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

OrbPairId : 5741880, Prediction : 19.732907
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : 19.069233

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1694, Prediction : 64.940154

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

OrbPairId : 324749, Prediction : 67.888895

OPReactantPairId: 2608, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2702, Prediction : 44.065529

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

OrbPairId : 2384194, Prediction : 44.157393

OPReactantPairId: 2139, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2179, Prediction : 44.333248

Neg data
C[C:20](C)([Br:21])Br.CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1108698, Prediction : 44.842844