OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1773, Prediction : 39.646942

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

OrbPairId : 304084, Prediction : 41.337922

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3879, Prediction : 45.231856

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

OrbPairId : 1938122, Prediction : 47.228703

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 : 28.253900

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

OrbPairId : 36584, Prediction : 31.126817

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 45.133079

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3513971, Prediction : 46.161031

OPReactantPairId: 2170, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-]C(C=C1)N

OrbPairId : 2215, Prediction : 19.220919

Neg data
CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1231550, Prediction : 34.554024

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 : 49.487569

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

OrbPairId : 3467758, Prediction : 53.692806

OPReactantPairId: 3464, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)C#N.C1=CC2=CC=CC(=C2C=C1)C#N

OrbPairId : 4068, Prediction : 40.980951

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2C#N.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)C#N

OrbPairId : 4591072, Prediction : 41.239544

OPReactantPairId: 1705, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1715, Prediction : 38.803895
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1716, Prediction : 38.690021

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 750402, Prediction : 40.043395
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 215538, Prediction : 38.857795

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2834, Prediction : 12.326237

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697981, Prediction : 16.048225

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 : 37.158875

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

OrbPairId : 4385058, Prediction : 37.920277

OPReactantPairId: 2269, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 3818, Prediction : 37.928448

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

OrbPairId : 1423088, Prediction : 39.506340

OPReactantPairId: 1786, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3619, Prediction : 39.559859

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 705266, Prediction : 40.289385

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 20.791110

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 : 4404479, Prediction : 25.733920
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 : 4399207, Prediction : 23.616953

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3915, Prediction : 26.326446

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

OrbPairId : 4067958, Prediction : 32.884922
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 36.887563
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : 28.855261

OPReactantPairId: 2028, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3875, Prediction : 38.142759

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

OrbPairId : 926138, Prediction : 39.067849

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 : 53.207200

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 : 3024165, Prediction : 54.073590

OPReactantPairId: 2312, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 2373, Prediction : 45.098730

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3507404, Prediction : 46.149030

OPReactantPairId: 2274, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1C[C:20]2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+:21]CC[O:10]2.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+]CCO2

OrbPairId : 2333, Prediction : 26.540692

Neg data
[H:20][O+:21]1CCOC12CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)[OH+]CCO4)O

OrbPairId : 5042524, Prediction : 32.342308

OPReactantPairId: 3409, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4004, Prediction : 41.257646
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4007, Prediction : 41.041901

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F

OrbPairId : 4316107, Prediction : 41.311520

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 : 39.725009

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 : 231023, Prediction : 40.675207

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 : 38.664304

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

OrbPairId : 507925, Prediction : 40.257708
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298047, Prediction : 38.684398
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241537, Prediction : 38.849265
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 256827, Prediction : 40.308023

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br

OrbPairId : 3977, Prediction : 40.489601

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4211563, Prediction : 41.311329
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4235515, Prediction : 41.045909

OPReactantPairId: 1786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1803, Prediction : 39.602146

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 689746, Prediction : 40.342179

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 1646, Prediction : 38.102019

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

OrbPairId : 244628, Prediction : 39.950408

OPReactantPairId: 1705, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3612, Prediction : 38.752585
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3613, Prediction : 38.640038

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 783744, Prediction : 39.998692
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 221285, Prediction : 38.805977

OPReactantPairId: 3334, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)[N+](=O)[O-].C1=CC2=CC=CC(=C2C=C1)[N+](=O)[O-]

OrbPairId : 3919, Prediction : 41.050903

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2[N+](=O)[O-].[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)[N+](=O)[O-]

OrbPairId : 4063991, Prediction : 41.294318

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3297, Prediction : 13.589498

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2692796, Prediction : 17.256148

OPReactantPairId: 1550, ReactionConditionsId: 2

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 : 3831, Prediction : 39.795491

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 : 274102, Prediction : 40.737071

OPReactantPairId: 2919, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3049, Prediction : 35.416128

Neg data
Cc1ccncc1.C[C:20]1=[CH:21][CH:22]=[N:23]C=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3074750, Prediction : 37.420238

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 : 20.578200

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

OrbPairId : 2320849, Prediction : 23.221415

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : 45.202584

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

OrbPairId : 1940220, Prediction : 47.228632

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 2326, Prediction : 37.820572

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

OrbPairId : 1386048, Prediction : 39.402496

OPReactantPairId: 3786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4425, Prediction : 39.509721

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

OrbPairId : 5467023, Prediction : 40.572974

OPReactantPairId: 3237, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3663, Prediction : 33.479320

Neg data
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3820190, Prediction : 33.574187

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2061, Prediction : 38.045873

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

OrbPairId : 923137, Prediction : 38.959340

OPReactantPairId: 1724, ReactionConditionsId: 2

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 : 3647, Prediction : 38.630676

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

OrbPairId : 510611, Prediction : 40.209885
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 257125, Prediction : 40.267701
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 298471, Prediction : 38.641563
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 241758, Prediction : 38.804581