OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCC[OH:10].CCCCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1813, Prediction : 19.606695

Neg data
CCCC[OH:10].CCCCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 512989, Prediction : 20.214591

OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : 8.584218

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].CC[OH:10].CCO

OrbPairId : 428814, Prediction : 13.286512

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3585, Prediction : 9.264377

Neg data
CC(=[N:10]O)C.CC(=NO)C.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3713330, Prediction : 11.228488
[H:20][CH2:21][C:22](=[N:23]O)C.CC(=[N:10]O)C.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3711968, Prediction : 12.262947
[H:20][O:21]N=C(C)C.CC(=[N:10]O)C.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3711379, Prediction : 9.614104

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2937, Prediction : 18.998960

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

OrbPairId : 3218359, Prediction : 19.251077

OPReactantPairId: 2048, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2082, Prediction : 23.301407

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

OrbPairId : 1107550, Prediction : 24.526661

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3371, Prediction : 22.114149

Neg data
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3476871, Prediction : 23.185062

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, 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 : 3631, Prediction : 16.453970

Neg data
c1ccc(c(c1)O)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 762195, Prediction : 17.832113
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 742180, Prediction : 17.453009

OPReactantPairId: 1631, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3711, Prediction : 21.513534

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

OrbPairId : 257671, Prediction : 21.652393

OPReactantPairId: 2353, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2420, Prediction : 18.626156

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

OrbPairId : 1626388, Prediction : 19.166992

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 : 14.342945

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

OrbPairId : 6566, Prediction : 17.000125

OPReactantPairId: 1721, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 1733, Prediction : 25.916345

Neg data
[CH2:20]1C([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 386991, Prediction : 25.973837

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2986, Prediction : 24.222550
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 25.679205
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2981, Prediction : 26.308477

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

OrbPairId : 828153, Prediction : 25.087498

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1756, Prediction : 18.774551

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

OrbPairId : 342006, Prediction : 18.793865

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3828, Prediction : 21.468340
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3826, Prediction : 21.545561

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 569392, Prediction : 21.494445

OPReactantPairId: 1699, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 1709, Prediction : 19.067999

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 439088, Prediction : 20.990384
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 420003, Prediction : 19.153135

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2694, Prediction : 19.697809

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

OrbPairId : 2276954, Prediction : 19.945417

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : 15.645599

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

OrbPairId : 906187, Prediction : 20.354766

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, 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 : 5.425988

Neg data
[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 : 4157241, Prediction : 11.842253
[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 : 4157156, Prediction : 6.542200
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 : 4153262, Prediction : 8.400584
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4095162, Prediction : 6.199673

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21](C)C(C)(CC)C(C)Br.CCC(C)(C(C)Br)[OH+]C.[Br-:10].[Br-]

OrbPairId : 1890, Prediction : 32.053456

Neg data
CCC(C)(C(C)Br)[OH+:21][CH3:20].CCC(C)(C(C)Br)[OH+]C.[Br-:10].[Br-]

OrbPairId : 703978, Prediction : 32.230606

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 : 16.149131

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

OrbPairId : 639966, Prediction : 18.840084

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : 8.638535

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2681514, Prediction : 16.863788

OPReactantPairId: 3225, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : 17.023512
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 : 11.796554

Neg data
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 : 3846010, Prediction : 15.925532

OPReactantPairId: 3214, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3600, Prediction : 9.469589

Neg data
[H:20][CH2:21][CH:22]=[N:23]O.CC=[N:10]O.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3769293, Prediction : 12.555981
[H:20][O:21]N=CC.CC=[N:10]O.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3769031, Prediction : 9.967404
CC=[N:10]O.CC=NO.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3768825, Prediction : 11.586652

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 : 18.747269

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 : 19.885715

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 : 22.169713

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

OrbPairId : 3312858, Prediction : 24.190486

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : 13.046185

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4279155, Prediction : 16.311974

OPReactantPairId: 2163, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2206, Prediction : 26.596173

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1362274, Prediction : 26.793665

OPReactantPairId: 2116, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C[C:10](=[CH:11]C1=CC=CC=C1)C.CC(=CC1=CC=CC=C1)C.[OH3+]

OrbPairId : 2154, Prediction : 19.693670

Neg data
[H:20][OH2+:21].CC(=Cc1ccccc1)C.CC(=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1)C.[OH3+]

OrbPairId : 1227874, Prediction : 20.229621
[H:20][OH2+:21].CC(=Cc1ccccc1)C.C[C:13](=[CH:12][C:11]1=[CH:10]C=CC=C1)C.[OH3+]

OrbPairId : 1133224, Prediction : 20.271052

OPReactantPairId: 2047, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2081, Prediction : 25.060302

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

OrbPairId : 953452, Prediction : 25.383407

OPReactantPairId: 1516, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1511, Prediction : 17.473659

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

OrbPairId : 63005, Prediction : 17.635981

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2760, Prediction : 7.857560

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

OrbPairId : 2482200, Prediction : 9.285280

OPReactantPairId: 1739, ReactionConditionsId: 1

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 : 1752, Prediction : 18.133989

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 574960, Prediction : 18.310533
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 638403, Prediction : 18.737633
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 508454, Prediction : 18.671335

OPReactantPairId: 2081, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+].[OH2:10].O

OrbPairId : 2118, Prediction : 18.751593

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

OrbPairId : 1010255, Prediction : 19.790276