OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2204, Prediction : -6.573179

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

OrbPairId : 1151039, Prediction : -2.517166
C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr.[NH2-].[NH2-]

OrbPairId : 1151000, Prediction : -2.521991
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1138866, Prediction : 4.206973

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 : -8.526765
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 : -8.479963

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 : -8.438885

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 16, Link

Pos data
CC[O-:10].CC[O-].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I

OrbPairId : 2752, Prediction : -38.367503

Neg data
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 : -29.741123
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2308357, Prediction : -17.848237
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308311, Prediction : -15.788089
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308269, Prediction : -18.519071
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 : -22.694532
[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 : -23.847399
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2307996, Prediction : -33.420775
[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 : -20.657105
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2307497, Prediction : -23.922328
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2307056, Prediction : -24.606003
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 : -22.018502
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306767, Prediction : -32.198237
[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 : -30.221703
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : -29.744102
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : -34.509930
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : -32.999880

OPReactantPairId: 3020, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[N:10](C)C1=CC=CC=C1.CN(C)C1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3154, Prediction : -9.948027

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3315810, Prediction : -7.561763

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(=O)CC[CH:20]([C:21]#N)[O-:10].CC(=O)CCC(C#N)[O-]

OrbPairId : 2570, Prediction : -10.892538

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

OrbPairId : 2049842, Prediction : -8.930931

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 2891, Prediction : -35.465774

Neg data
c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2831974, Prediction : -33.303006
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831897, Prediction : -30.272130
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831800, Prediction : -27.133195
c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10].C1=C[CH:20]=[C:21](C=C1)N

OrbPairId : 2829203, Prediction : -35.464034
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2827172, Prediction : -28.333743

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3906, Prediction : -19.675119

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

OrbPairId : 4053484, Prediction : -13.319305
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : -8.036097
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : -16.451075

OPReactantPairId: 3316, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3871, Prediction : -16.469201
C[CH+:20]C.C[CH+]C.CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-]

OrbPairId : 3872, Prediction : -5.178008

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].C[O:10]C1=CC(=CC=C1)[N+](=O)[O-]

OrbPairId : 4094556, Prediction : -11.385543
[H:10][CH2:11][CH+:20]C.C[CH+]C.COc1cccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 4024403, Prediction : -15.647265

OPReactantPairId: 3244, ReactionConditionsId: 2

NumPos: 2, numNeg: 3, Link

Pos data
[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 : -18.388780
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 : -18.975521

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

OrbPairId : 4027093, Prediction : -16.271955
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:10]=[CH:11]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3967125, Prediction : -17.252369
c1ccc(cc1)CC=CCO.C1=CC=C(C=C1)C[CH:11]=[CH:10]CO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3976681, Prediction : -15.926084

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 7, Link

Pos data
C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 4407, Prediction : -26.094412

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

OrbPairId : 5368905, Prediction : -16.814792
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368591, Prediction : -7.093836
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 : -11.347546
[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 : -9.909606
[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 : -7.237107
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : -9.842341
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : -15.606710

OPReactantPairId: 2741, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 2847, Prediction : -5.696819

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2770033, Prediction : -4.244391

OPReactantPairId: 2741, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 3453, Prediction : -4.077237

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2756015, Prediction : -2.806744

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 10, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)O.CC1=CC=C(C=C1)O.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2475, Prediction : -44.567773

Neg data
Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1915618, Prediction : -41.611610
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915429, Prediction : -38.500724
Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 1915380, Prediction : -43.979800
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915327, Prediction : -35.572836
CC1=CC=C(C=C1)[OH:10].CC1=C[CH:20]=[C:21](C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1910229, Prediction : -43.272669
CC1=CC=C(C=C1)[OH:10].CC1=CC=C([CH:20]=[CH:21]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1909310, Prediction : -43.402360
CC1=CC=C(C=C1)[OH:10].CC1=CC=C([CH:21]=[CH:20]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908608, Prediction : -43.910630
[H:20][O:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908127, Prediction : -31.240033
[H:20][CH2:21]C1=CC=C(C=C1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907718, Prediction : -38.017388
[H:20][O:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1725631, Prediction : -43.339519

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2365, Prediction : -35.445833

Neg data
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.c1ccc(cc1)[N+]#N.c1ccc(cc1)O.C1=CC=C(C=C1)[OH:10]

OrbPairId : 2416903, Prediction : -35.388978
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[OH:10]

OrbPairId : 2387024, Prediction : -30.988904
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 1508666, Prediction : -33.815199

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 4437, Prediction : -19.823319

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

OrbPairId : 5503915, Prediction : -14.202791
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5529197, Prediction : -19.736822

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 15, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N.CC1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2849, Prediction : -43.686220

Neg data
Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3108073, Prediction : -33.396178
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107878, Prediction : -30.366622
Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3107766, Prediction : -38.921369
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107641, Prediction : -27.229500
[H:20][C:21]1=CC=CC=C1[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103757, Prediction : -43.593102
[H:20][C:21]1=CC=CC(=C1)[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103593, Prediction : -43.201922
[H:20][C:21]1=CC=C(C=C1)[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103493, Prediction : -42.792579
CC1=CC=C(C=C1)[NH2:10].CC1=C[CH:20]=[C:21](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3098934, Prediction : -35.817548
CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:20]=[CH:21]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3097056, Prediction : -36.133475
Cc1ccc(cc1)N.CC1=CC=C([CH:20]=[CH:21]1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3096961, Prediction : -41.980793
CC1=CC=C(C=C1)[NH2:10].[CH3:20][C:21]1=CC=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095107, Prediction : -39.809174
[H:20][NH:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094915, Prediction : -28.489456
[H:20][C:21]1=CC(=CC=C1N)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094560, Prediction : -43.099670
[H:20][CH2:21]C1=CC=C(C=C1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094208, Prediction : -29.847377
[H:20][CH2:21]C1=CC=C(C=C1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094139, Prediction : -38.328773

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1682, Prediction : -9.175316

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

OrbPairId : 144736, Prediction : -2.408627
[H:20][O+:21]=C(C)Cl.CC(=O)[OH:10].CC(=O)O.CC(=[OH+])Cl

OrbPairId : 144414, Prediction : -8.359985

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : -2.150619

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

OrbPairId : 2713019, Prediction : -0.399081

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:11](=[CH:10]Br)[OH:12].CC(=CBr)O.[OH3+]

OrbPairId : 3113, Prediction : -14.429498

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

OrbPairId : 3178756, Prediction : -7.019735

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2035, Prediction : 6.942156

Neg data
[H:20][OH+:21][C:22](C)(C)[Br:23].CC(C)([OH2+])Br.[OH2:10].O

OrbPairId : 873447, Prediction : 8.709137

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 : -8.685840
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 : -8.639638

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 : -8.597727

OPReactantPairId: 3225, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : -18.998831
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 : -8.940515

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 : 3757045, Prediction : -15.111064

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 : -6.635394

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

OrbPairId : 1870747, Prediction : -2.581461

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -9.923442

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

OrbPairId : 364077, Prediction : -7.313525
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 362706, Prediction : -4.889097

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 13, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N(C)C.CC1=CC=C(C=C1)N(C)C.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2763, Prediction : -44.481011

Neg data
Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2997021, Prediction : -38.196832
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996798, Prediction : -34.821176
Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 2996662, Prediction : -43.917154
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996520, Prediction : -31.773203
CC1=CC=C(C=C1)[N:10](C)C.CC1=C[CH:20]=[C:21](C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2986257, Prediction : -40.668433
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:20]=[CH:21]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984196, Prediction : -41.381996
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:21]=[CH:20]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982741, Prediction : -41.579607
[H:21][CH2:20][N:10](C)C1=CC=C(C=C1)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982394, Prediction : -41.262475
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982023, Prediction : -42.639744
[H:20][CH2:21]N(C)C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980478, Prediction : -37.305911
[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980256, Prediction : -34.392753
[H:20][CH2:21]C1=CC=C(C=C1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980143, Prediction : -42.620949
Cc1ccc(cc1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2510381, Prediction : -44.293829

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 : 4.764256

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

OrbPairId : 4864485, Prediction : 5.807275

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1470, Prediction : 8.504294

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

OrbPairId : 62155, Prediction : 10.791684

OPReactantPairId: 1538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCCBr.C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 1534, Prediction : 7.065547

Neg data
C(CBr)[CH:20]=[OH+:21].C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 6009, Prediction : 13.076145

OPReactantPairId: 3418, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4016, Prediction : -5.364840
C[CH+:20]C.C[CH+]C.CC(=O)C1=CC2=C(C=C[CH:11]=[CH:10]2)C=C1.CC(=O)C1=CC2=C(C=CC=C2)C=C1

OrbPairId : 4017, Prediction : -5.253464

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

OrbPairId : 4473593, Prediction : -5.200013

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3039, Prediction : -15.684531

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

OrbPairId : 3089569, Prediction : -2.089031
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3034745, Prediction : -2.428614
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3034662, Prediction : -2.400907

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 : -4.867025

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

OrbPairId : 2150560, Prediction : -3.466858

OPReactantPairId: 3240, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3669, Prediction : -29.421419
CO[C:11]1=[CH:10]C=CC(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3670, Prediction : -18.245319

Neg data
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3866621, Prediction : -27.769952
COc1cccc(c1)[N+](=O)[O-].C[O:10]C1=CC(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3855407, Prediction : -24.703196

OPReactantPairId: 2253, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 2306, Prediction : -21.506571

Neg data
C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1423795, Prediction : -21.257386

OPReactantPairId: 2651, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2748, Prediction : -35.409476

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2339700, Prediction : -34.938956
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N

OrbPairId : 2332312, Prediction : -34.744068
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N

OrbPairId : 2332146, Prediction : -31.693083

OPReactantPairId: 3142, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3510, Prediction : 10.371637

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

OrbPairId : 3532745, Prediction : 10.521482

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -21.474183

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 284487, Prediction : -18.312592
C[C:10]1(CC[CH+:20][C:11]1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 57881, Prediction : -20.258477