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 : 121.688870

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

OrbPairId : 436118, Prediction : 126.226092

OPReactantPairId: 1739, ReactionConditionsId: 2

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 : 3641, Prediction : 135.767509

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

OrbPairId : 875379, Prediction : 135.932053
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 998636, Prediction : 136.534146
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 743481, Prediction : 136.477179

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 114.486259

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

OrbPairId : 2650031, Prediction : 116.038224
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2555116, Prediction : 116.284933

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 7, Link

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

OrbPairId : 3906, Prediction : 121.042414

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

OrbPairId : 4053484, Prediction : 138.694499
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : 125.371600
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : 122.183746
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 142.668608
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 127.593273
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : 123.440094
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : 124.038412

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1928, Prediction : 144.465465

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

OrbPairId : 671145, Prediction : 144.542763

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 7, Link

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

OrbPairId : 3915, Prediction : 121.054965

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

OrbPairId : 4067958, Prediction : 138.273706
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : 125.913006
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : 123.722056
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : 122.183746
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 142.259856
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : 128.126322
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : 123.545794

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : 127.098786

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4396204, Prediction : 130.128778

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 : 134.685131

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

OrbPairId : 728125, Prediction : 136.534894
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 707042, Prediction : 135.363524

OPReactantPairId: 3252, ReactionConditionsId: 2

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

OrbPairId : 3688, Prediction : 129.466903

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4174811, Prediction : 129.649496
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4247162, Prediction : 130.180391
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4101050, Prediction : 130.102284

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 2869, Prediction : 151.522058

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 2642496, Prediction : 152.290404

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3671, Prediction : 129.002787

Neg data
CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3962729, Prediction : 129.777802

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 : 138.152142

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

OrbPairId : 251384, Prediction : 139.378695

OPReactantPairId: 3054, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3194, Prediction : 143.269436

Neg data
[H:20][CH:21](C)[C:22](C)(C)[N+:23](C)(C)C.CCC(C)(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3295434, Prediction : 143.403886

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2308357, Prediction : 125.547728
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2307944, Prediction : 124.601585
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2306891, Prediction : 121.804622
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308046, Prediction : 121.520450
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2308219, Prediction : 117.634588
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : 116.345476
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2308517, Prediction : 115.412235
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : 114.664000
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306736, Prediction : 113.684117
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : 112.375624

OPReactantPairId: 1934, ReactionConditionsId: 1

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 : 1961, Prediction : 134.974029

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

OrbPairId : 726999, Prediction : 136.838709
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 705798, Prediction : 135.654565

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : 114.754705

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

OrbPairId : 2692796, Prediction : 114.910017
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2644580, Prediction : 116.826848
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2548946, Prediction : 117.049017

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : 135.940405

Neg data
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 300478, Prediction : 136.296362
c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339245, Prediction : 136.624344
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 286655, Prediction : 136.770130

OPReactantPairId: 2512, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1930194, Prediction : 124.587413
[C-:20]#[N:21].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936339, Prediction : 124.267518
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1928038, Prediction : 119.100655
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1921989, Prediction : 117.935747
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 1929675, Prediction : 116.290503
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1928310, Prediction : 116.164150
[C-]#[N:10].[C-:20]#[N:21].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1942631, Prediction : 115.735827
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1940791, Prediction : 115.389793
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1942003, Prediction : 115.273624
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 1931149, Prediction : 114.107110

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367722, Prediction : 133.447187
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368591, Prediction : 132.121272
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367922, Prediction : 130.607992
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : 129.244388
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-:10].[OH-]

OrbPairId : 5368285, Prediction : 124.786838
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5368905, Prediction : 121.493949
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : 121.208561
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653764, Prediction : 110.053525
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5653804, Prediction : 108.788836
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5652767, Prediction : 104.729614

OPReactantPairId: 2670, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2767, Prediction : 133.689317

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

OrbPairId : 2341873, Prediction : 135.431827

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 : 139.513956

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

OrbPairId : 2150560, Prediction : 140.607951

OPReactantPairId: 3378, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3969, Prediction : 139.345553

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

OrbPairId : 4204487, Prediction : 139.466546
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br

OrbPairId : 4182015, Prediction : 139.568106

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : 131.667977

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

OrbPairId : 909648, Prediction : 137.200685

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 : 154.738890

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 : 158.621422

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 8, Link

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

OrbPairId : 3011, Prediction : 136.482645

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

OrbPairId : 3049662, Prediction : 139.668495
[H:20][C:21](=O)[CH:22](CCCC[O-:10])[Br:23].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3049587, Prediction : 139.668495
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-:10])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3049351, Prediction : 139.686713
C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3049182, Prediction : 139.882595
C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3049104, Prediction : 141.504631
[H:20][C:21](=O)[CH:22](CCCC[O-])[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2971140, Prediction : 146.082758
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2970967, Prediction : 146.047090
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 2970883, Prediction : 145.996035

OPReactantPairId: 1631, ReactionConditionsId: 1

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 : 1632, Prediction : 138.697022

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

OrbPairId : 250554, Prediction : 140.036173

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 : 127.023277

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 : 133.660799

OPReactantPairId: 3243, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3674, Prediction : 129.022889

Neg data
CC(C)(C)c1ccccc1.CC(C)(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3848748, Prediction : 129.603583

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(CC)C1=CC=CC=C1.CCC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2359, Prediction : 143.827625

Neg data
CCC(=[OH+])c1ccccc1.CC[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2749501, Prediction : 144.467478

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)[C:20]2=[CH:3][Br+:21]2.C1=CC=C(C=C1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 1816, Prediction : 138.961633

Neg data
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 362706, Prediction : 139.171590

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 3155, Prediction : 119.936828

Neg data
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599334, Prediction : 120.786662
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388946, Prediction : 126.589634
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388813, Prediction : 126.589634
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382884, Prediction : 121.728031

OPReactantPairId: 3761, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)CC(=C[C:20](=[O:21])OC(=O)C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4396, Prediction : 143.168439
C1=CC=C(C=C1)CC(=CC(=O)O[C:20](=[O:21])C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4398, Prediction : 146.218793

Neg data
[H:20][O:21]C(=CC(=O)OC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O.[OH-:10].[OH-]

OrbPairId : 6134779, Prediction : 144.800107

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : 137.936861

Neg data
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : 138.323058

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:10][CH:11]([CH+:20]C)O.C[CH+]CO

OrbPairId : 1603, Prediction : 129.363914

Neg data
[H:20][CH:21]([CH+:22]C)[OH:10].C[CH+]CO

OrbPairId : 35498, Prediction : 130.314080
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 35309, Prediction : 135.289954
C[CH+:20][CH2:11][OH:10].C[CH+]CO

OrbPairId : 31163, Prediction : 134.116190

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4190, Prediction : 146.365380

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

OrbPairId : 4864485, Prediction : 147.303370

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2153, Prediction : 134.100830

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

OrbPairId : 1144802, Prediction : 136.992446

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1

OrbPairId : 3986, Prediction : 138.818679

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4394048, Prediction : 139.576290
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4367037, Prediction : 138.917477
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4341448, Prediction : 139.553756

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : 132.126221

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

OrbPairId : 909613, Prediction : 137.741133

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : 3588, Prediction : 135.699631

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 : 378017, Prediction : 136.381281
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339926, Prediction : 136.053437
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 326263, Prediction : 136.525713

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 : 138.169836

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 : 139.254572

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 : 138.686274

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 : 139.882193

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2484, Prediction : 142.884789

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

OrbPairId : 1737201, Prediction : 143.961508

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1728, Prediction : 123.609770

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

OrbPairId : 226713, Prediction : 124.848421

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 : 136.060302

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 588504, Prediction : 136.831078
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : 136.226398
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 466417, Prediction : 136.773109

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : 139.695408
CC(=C)CC[OH:10].CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 1690, Prediction : 138.870362

Neg data
C[C:11](=[CH2:10])CCO.CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 177959, Prediction : 139.507638

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 : 141.002995

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 : 144.507835

OPReactantPairId: 2168, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
CC1=C[N:21]=[CH:20]C=C1.CC1=CN=CC=C1.[NH2-:10].[NH2-]

OrbPairId : 2212, Prediction : 139.310569
CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : 138.871196

Neg data
[H:20][CH2:21]C1=CN=CC=C1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1309143, Prediction : 140.233287