OPReactantPairId: 1762, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1776, Prediction : 7.894886
CC(=O)C1=CC2=C(C=C[CH:11]=[CH:10]2)C=C1.CC(=O)C1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1779, Prediction : 7.998625

Neg data
CC(=O)c1ccc2ccccc2c1.CC(=O)[C:12]1=[CH:13]C2=C(C=CC=C2)[CH:10]=[CH:11]1.[Br:20][Br:21].BrBr

OrbPairId : 609533, Prediction : 7.924218

OPReactantPairId: 1901, ReactionConditionsId: 1

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 : 1927, Prediction : 5.665679

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

OrbPairId : 636002, Prediction : 8.036675

OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[NH2:10].CCN.C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 2558, Prediction : -0.609722

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1893726, Prediction : 5.207803
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1893687, Prediction : 1.537638

OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 3375, Prediction : -13.689606

Neg data
CCN.CCN.C[N:13]=[CH:12][CH:11]=[CH2:10].C[N:21]=[CH:20]C=C

OrbPairId : 1549437, Prediction : -12.596726
CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 1546759, Prediction : -11.823850
CCN.CCN.C[N:21]=[CH:20][CH:11]=[CH2:10].CN=CC=C

OrbPairId : 1572571, Prediction : -12.300062
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1563255, Prediction : -8.831186
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1541089, Prediction : 1.230998
[H:20][NH:21]CC.CC[NH2:10].CN=CC=C.CN=CC=C

OrbPairId : 1519271, Prediction : -10.479795
[H:20][CH:21](C)N.CC[NH2:10].CN=CC=C.CN=CC=C

OrbPairId : 1519234, Prediction : -11.584263
CC[NH2:10].CCN.C[N:20]=[CH:21]C=C.CN=CC=C

OrbPairId : 1521075, Prediction : -12.817658
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : -2.319805
CC[NH2:10].CCN.CN=C[CH:20]=[CH2:21].CN=CC=C

OrbPairId : 1520536, Prediction : -11.317926
[H:20][CH2:21]N=CC=C.CC[NH2:10].CCN.CN=CC=C

OrbPairId : 1520066, Prediction : -12.120745

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 : 3.463275

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

OrbPairId : 344593, Prediction : 5.525430
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 344278, Prediction : 5.977337

OPReactantPairId: 1665, ReactionConditionsId: 2

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 : 4009, Prediction : 12.103490
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 : 4011, Prediction : 12.522162

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

OrbPairId : 841633, Prediction : 12.313107

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])CC1=CC=CC=C1.CC(=O)CC1=CC=CC=C1.C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(=CC1=CC=CC=C1)[O-]

OrbPairId : 2372, Prediction : 27.420320

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1.CC(=Cc1ccccc1)[O-].C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3746694, Prediction : 30.401127

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2381, Prediction : -16.358730

Neg data
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1562170, Prediction : -13.625340
CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 1546065, Prediction : -16.249735
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1540487, Prediction : -2.469383
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : -5.164955
CC[NH2:10].CCN.CN=C[CH:20]=[CH2:21].CN=CC=C

OrbPairId : 1520240, Prediction : -15.352577
[H:20][CH2:21]N=CC=C.CC[NH2:10].CCN.CN=CC=C

OrbPairId : 1519799, Prediction : -16.177074
[H:20][NH:21]CC.CC[NH2:10].CN=CC=C.CN=CC=C

OrbPairId : 1518995, Prediction : -14.725425
[H:20][CH:21](C)N.CC[NH2:10].CN=CC=C.CN=CC=C

OrbPairId : 1518960, Prediction : -15.765027

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3415, Prediction : 9.654948

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

OrbPairId : 1687535, Prediction : 13.399831
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686728, Prediction : 20.085431
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 17.228978

OPReactantPairId: 2286, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2346, Prediction : 9.002902

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

OrbPairId : 1529266, Prediction : 10.052634

OPReactantPairId: 1616, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1616, Prediction : 6.085649

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

OrbPairId : 435785, Prediction : 7.035594

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 : 6.880173

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 : 7.933060

OPReactantPairId: 1921, ReactionConditionsId: 2

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 : 3655, Prediction : 7.618692

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1157025, Prediction : 7.663902
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1081446, Prediction : 7.827353

OPReactantPairId: 3251, ReactionConditionsId: 2

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

OrbPairId : 3687, Prediction : 3.355809

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3970038, Prediction : 3.593311

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 26, 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 : -21.769069

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

OrbPairId : 2697130, Prediction : -16.493147
CC(=C)[N:10]1CCCC1.C[C:21](=[CH2:20])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2694591, Prediction : -14.929283
C[C:21](=[CH2:20])[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2694489, Prediction : -19.824395
[H:20][CH:21]1CCCN1C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2693942, Prediction : -17.264113
[H:20][CH:21]1CCN(C1)C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2693772, Prediction : -18.273610
[H:20][CH2:21]C(=C)N1CCCC1.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2693416, Prediction : -16.923279
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2692796, Prediction : -8.450516
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=C[C:20]#[N:21].C=CC#N

OrbPairId : 2692551, Prediction : -20.233409
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 2692343, Prediction : -15.182782
[H:20][C:21](=C)C#N.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2692243, Prediction : -15.172117
C[C:11](=[CH2:10])N1CCCC1.C[C:20](=[CH2:21])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2659548, Prediction : -21.523906
C[C:11](=[CH2:10])N1CCCC1.C[C:21](=[CH2:20])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2656896, Prediction : -19.635442
[H:20][CH:21]1CCCN1C(=C)C.C[C:11](=[CH2:10])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2656446, Prediction : -21.366355
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2655323, Prediction : -12.735251
[H:20][C:21](=C)C#N.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2654724, Prediction : -18.741368
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2644580, Prediction : -8.078763
C[C:20](=[CH2:21])N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11].C=CC#N

OrbPairId : 2592218, Prediction : -20.788056
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11].C=CC#N

OrbPairId : 2590770, Prediction : -18.981133
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11].[CH2:21]=[CH:20]C#N

OrbPairId : 2589223, Prediction : -12.360485
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11].[CH2:20]=[CH:21]C#N

OrbPairId : 2588530, Prediction : -19.258074
[H:20][C:21](=C)C#N.CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11]

OrbPairId : 2588357, Prediction : -19.958235
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:13]=[CH:12][C:11]#[N:10].[CH2:21]=[CH:20]C#N

OrbPairId : 2564259, Prediction : -18.364007
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:11]=[CH:10]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2559449, Prediction : -16.214931
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2549039, Prediction : -15.620672
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2548946, Prediction : -4.195022
[H:20][C:21](=C)C#N.CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N

OrbPairId : 2548159, Prediction : -21.597759

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 22, 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 : -26.162127

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

OrbPairId : 2699729, Prediction : -19.060048
C[C:21](=[CH2:20])[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2699622, Prediction : -24.464787
[H:20][CH:21]1CCCN1C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2699080, Prediction : -21.690106
[H:20][CH:21]1CCN(C1)C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2698908, Prediction : -22.862060
[H:20][CH2:21]C(=C)N1CCCC1.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2698571, Prediction : -21.515202
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697981, Prediction : -11.800256
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=C[C:20]#[N:21].C=CC#N

OrbPairId : 2697751, Prediction : -24.392775
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 2697526, Prediction : -19.374057
[H:20][C:21](=C)C#N.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2697436, Prediction : -18.727652
C[C:11](=[CH2:10])N1CCCC1.C[C:20](=[CH2:21])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2664916, Prediction : -26.095080
C[C:11](=[CH2:10])N1CCCC1.C[C:21](=[CH2:20])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2662299, Prediction : -24.337922
[H:20][CH:21]1CCCN1C(=C)C.C[C:11](=[CH2:10])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2661841, Prediction : -25.690521
[H:20][CH2:21]C(=C)N1CCCC1.C[C:11](=[CH2:10])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2661408, Prediction : -26.129599
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2660805, Prediction : -17.541231
[H:20][C:21](=C)C#N.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2660292, Prediction : -23.345369
CC(=C)[N:10]1CCCC1.C[C:20](=[CH2:21])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2702277, Prediction : -20.718023
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2650031, Prediction : -12.708050
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:13]=[CH:12][C:11]#[N:10].[CH2:21]=[CH:20]C#N

OrbPairId : 2570250, Prediction : -23.062554
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:11]=[CH:10]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2565610, Prediction : -20.940006
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2555228, Prediction : -20.334876
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2555116, Prediction : -8.333467
[H:20][C:21](=C)C#N.CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N

OrbPairId : 2554380, Prediction : -26.073729

OPReactantPairId: 3235, 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.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : 0.660418

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

OrbPairId : 3745433, Prediction : 3.297183

OPReactantPairId: 2260, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2317, Prediction : 1.751589

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

OrbPairId : 1592101, Prediction : 4.456283
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1591681, Prediction : 4.911881

OPReactantPairId: 3408, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1

OrbPairId : 4003, Prediction : 13.652836

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4938124, Prediction : 13.750127
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4834915, Prediction : 13.760421

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 : -6.605517

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 : -0.993142
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 : -3.638637

OPReactantPairId: 2479, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC[NH2:10].CCN.C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 3298, Prediction : 0.570178

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1887065, Prediction : 6.062367
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1887025, Prediction : 3.142087

OPReactantPairId: 2272, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)OCC[O:10]2.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)OCCO2.[OH3+]

OrbPairId : 2331, Prediction : 10.369022

Neg data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)[OH:10])OCCO2.[OH3+]

OrbPairId : 4672838, Prediction : 11.168337

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])CC1=CC=CC=C1.CC(=O)CC1=CC=CC=C1.C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(=CC1=CC=CC=C1)[O-]

OrbPairId : 3213, Prediction : 28.371998

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1.CC(=Cc1ccccc1)[O-].C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3742513, Prediction : 30.672793

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2913, Prediction : 13.712198

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

OrbPairId : 3034565, Prediction : 15.608121
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3034207, Prediction : 16.033677

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 : 5.514534

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

OrbPairId : 638148, Prediction : 7.874314

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 : 12.242042
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 : 12.686264

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

OrbPairId : 889975, Prediction : 12.490358

OPReactantPairId: 1762, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3661, Prediction : 7.649107
CC(=O)C1=CC2=C(C=C[CH:11]=[CH:10]2)C=C1.CC(=O)C1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3662, Prediction : 7.752050

Neg data
CC(=O)c1ccc2ccccc2c1.CC(=O)[C:12]1=[CH:13]C2=C(C=CC=C2)[CH:10]=[CH:11]1.[Br:20][Br:21].BrBr

OrbPairId : 603224, Prediction : 7.676207

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 : 7.826422

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1147867, Prediction : 7.870150
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1071985, Prediction : 8.036836

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 9.097933

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

OrbPairId : 1683780, Prediction : 12.685273
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683024, Prediction : 19.644864
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 16.577370

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 : 4.402739

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

OrbPairId : 176872, Prediction : 4.859960

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 16.278494

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

OrbPairId : 1756760, Prediction : 17.591298

OPReactantPairId: 2391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3384, Prediction : 16.926707

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

OrbPairId : 1755409, Prediction : 18.118113

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 : 7.039674

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 : 8.100192

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : 0.026364

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

OrbPairId : 3689376, Prediction : 1.363832

OPReactantPairId: 2476, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2555, Prediction : 1.736632

Neg data
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#[N:11].[C-]#N

OrbPairId : 1853718, Prediction : 2.062193

OPReactantPairId: 2476, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 3391, Prediction : 3.579018

Neg data
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#[N:11].[C-]#N

OrbPairId : 1836712, Prediction : 4.051818

OPReactantPairId: 3389, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3980, Prediction : 13.752911

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 5054877, Prediction : 13.769809
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4840510, Prediction : 13.842335

OPReactantPairId: 2617, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 2711, Prediction : -13.681339

Neg data
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 2544595, Prediction : -13.625340
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2491705, Prediction : -2.469383
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2328794, Prediction : -9.406965
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2278101, Prediction : -10.446787
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.CN=CC=C.CN=CC=C

OrbPairId : 2254476, Prediction : -12.708050

OPReactantPairId: 3402, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3995, Prediction : 11.651111

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

OrbPairId : 4280643, Prediction : 13.795163

OPReactantPairId: 2528, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCN(CC)C(C)(C#CC)[OH:10].CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 2616, Prediction : 13.081886

Neg data
[H:20][OH2+:21].CC[N:10](CC)C(C)(C#CC)O.CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 2036682, Prediction : 15.126509

OPReactantPairId: 2617, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3457, Prediction : -10.824110

Neg data
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 2553893, Prediction : -8.831186
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2499374, Prediction : 1.230998
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2331173, Prediction : -6.397309
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2279360, Prediction : -5.760022
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.CN=CC=C.CN=CC=C

OrbPairId : 2255289, Prediction : -8.078763