OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2204, Prediction : 13.733900

Neg data
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1134172, Prediction : 14.614205

OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=COC1=CC=CC=C1

OrbPairId : 3923, Prediction : 7.703281
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:11]1=[CH:10]C=CC=C1.C=COC1=CC=CC=C1

OrbPairId : 3924, Prediction : 7.671922

Neg data
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4141904, Prediction : 9.478773

OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCOC(=O)CC(C)(NC)[OH:10].CCOC(=O)CC(C)(NC)O.[OH3+]

OrbPairId : 2764, Prediction : 10.686517

Neg data
[H:20][OH2+:21].CCOC(=O)CC(C)([NH:10]C)O.CCOC(=O)CC(C)(NC)O.[OH3+]

OrbPairId : 2648964, Prediction : 14.234827

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC[NH2:10].CCN.CC(=O)OC(=O)CC[C:20](=[O:21])Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 1566, Prediction : 3.924802

Neg data
CC[NH2:10].CCN.CC(=O)O[C:20](=[O:21])CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 349461, Prediction : 4.566682
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 349158, Prediction : 5.056627

OPReactantPairId: 3018, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[NH:10]C1=CC=CC=C1.CNC1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3152, Prediction : 3.267289

Neg data
CNc1ccccc1.C[NH:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3350379, Prediction : 5.406565

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 4, Link

Pos data
C1=C[CH:10]=[C:11](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3676, Prediction : 1.789549
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CC=CCO.C1=CC=C(C=C1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3675, Prediction : 0.696144

Neg data
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)CC=CC[OH:10].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3997571, Prediction : 2.518614
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:10]=[CH:11]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3955166, Prediction : 1.105237
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961867, Prediction : 2.962716
c1ccc(cc1)CC=CCO.[CH:11]1=[CH:10]C=C(C=C1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3851634, Prediction : 1.142593

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 : 0.566435

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

OrbPairId : 4082321, Prediction : 1.104484

OPReactantPairId: 3329, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2+:21]O.CC(NO)[OH:10].CC(NO)O.[NH3+]O

OrbPairId : 3913, Prediction : 6.782525

Neg data
[H:20][NH2+:21]O.CC([NH:10]O)O.CC(NO)O.[NH3+]O

OrbPairId : 4129101, Prediction : 7.083056

OPReactantPairId: 3214, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 0.677167

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 : 0.908965
CC=[N:10]O.CC=NO.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3768825, Prediction : 2.198061

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : 14.995888

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

OrbPairId : 935014, Prediction : 16.172680

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 : 7.878463

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

OrbPairId : 3636629, Prediction : 8.267334

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3047, Prediction : 8.724008
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3046, Prediction : 8.763449

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3174916, Prediction : 9.411867

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2114, Prediction : 11.498713

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1426426, Prediction : 12.113972

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 : 2.775469

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

OrbPairId : 6566, Prediction : 4.709532

OPReactantPairId: 1684, ReactionConditionsId: 2

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 : 3983, Prediction : 5.553559

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

OrbPairId : 360690, Prediction : 5.593614
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 344358, Prediction : 6.278845

OPReactantPairId: 2638, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2735, Prediction : -3.856448

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

OrbPairId : 2413942, Prediction : -3.841079

OPReactantPairId: 3491, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4100, Prediction : 9.505717
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4097, Prediction : 9.535133

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N

OrbPairId : 4844540, Prediction : 9.946177

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 13.195739
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : 13.231903

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1644334, Prediction : 13.848598

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 : -5.081529

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 : 1.334461
[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 : -3.466610
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 : -2.018714
[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 : -4.085375

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 : 8.397361
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 : 9.137768

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 : 9.180748

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 : 3.956281

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

OrbPairId : 1161577, Prediction : 4.214760
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038368, Prediction : 4.303243

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2493, Prediction : 10.281870

Neg data
[H:20][OH2+:21].CC(=O)CC([NH:10]C)O.CC(=O)CC(NC)O.[OH3+]

OrbPairId : 1850216, Prediction : 14.596132

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10]#[C:11]C1=CC=CC=C1.CC#CC1=CC=CC=C1.Br

OrbPairId : 1543, Prediction : -0.200735

Neg data
[H:20][Br:21].CC#Cc1ccccc1.CC#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 210244, Prediction : 1.017769

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 : 8.136235
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 : 8.532599

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 : 8.509428

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)C[CH2:20][OH2+:21].CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 1476, Prediction : 20.455757

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

OrbPairId : 89495, Prediction : 21.972876

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2315, Prediction : 9.208733

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

OrbPairId : 1372778, Prediction : 10.098706

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.F

OrbPairId : 3997, Prediction : -0.380610

Neg data
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4354858, Prediction : 0.232889

OPReactantPairId: 3008, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3142, Prediction : 12.649553

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

OrbPairId : 3264812, Prediction : 14.245192

OPReactantPairId: 1608, ReactionConditionsId: 1

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 : 1608, Prediction : 5.870067

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

OrbPairId : 360093, Prediction : 7.553170
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 384102, Prediction : 7.683550

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 3.131581

Neg data
c1ccc(c(c1)N)Br.C1=CC(=C(C=C1)Br)[NH2:10].[Br:20][Br:21].BrBr

OrbPairId : 463453, Prediction : 3.282860
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 303414, Prediction : 5.368554

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 : 12.126303

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 : 12.482701

OPReactantPairId: 3044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3184, Prediction : 9.880094
[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3181, Prediction : 9.616605

Neg data
CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 3410733, Prediction : 15.760807

OPReactantPairId: 3237, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3663, Prediction : 1.659199

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

OrbPairId : 4106912, Prediction : 2.314733
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3906264, Prediction : 2.318242
c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3870759, Prediction : 2.067579
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3857439, Prediction : 2.197877