OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 0.197312

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 165311, Prediction : 1.741248

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 26, 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 : -43.301412

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 : -28.902840
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2308484, Prediction : -31.262046
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2308444, Prediction : -32.000031
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2308357, Prediction : -18.636651
[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 : -18.320801
[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 : -20.080656
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 : -27.457429
[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 : -22.563870
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 : -31.946365
[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 : -20.774882
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2307711, Prediction : -19.825975
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 : -24.202316
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 : -24.763292
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 : -23.820765
[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 : -32.715352
[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 : -32.417936
[H:21][CH:20](C)[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306617, Prediction : -37.602224
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : -27.912638
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : -30.311422
[H:21][CH2:20]C[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306410, Prediction : -41.111462
[H:21][CH2:20]C[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306381, Prediction : -41.036504
[CH3:20][CH2:21][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306312, Prediction : -40.605898
[H:20][CH:21](C)[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306281, Prediction : -39.907395
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : -28.244738
[H:20][CH2:21]C[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306217, Prediction : -36.812264
[H:20][CH2:21]C[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306176, Prediction : -42.428785

OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3375, Prediction : -23.425514

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

OrbPairId : 1572571, Prediction : -22.851066
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1563255, Prediction : -21.102268
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : -15.474827

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 : -2.446432

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

OrbPairId : 875379, Prediction : -2.324483
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 998636, Prediction : -2.049826
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 743481, Prediction : -2.026984

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : -6.004862

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 851891, Prediction : -5.679633

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 : -14.774311

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

OrbPairId : 36584, Prediction : -11.619191

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 : -9.416887

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 : -9.273042
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4247162, Prediction : -9.328554
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4101050, Prediction : -9.255620

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 : 1.634023

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 : 2.587775

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 : 3.704957

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 : 4.403213

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 1686, Prediction : -3.142371
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : -0.637234

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

OrbPairId : 157032, Prediction : 0.744035
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148644, Prediction : -1.547842

OPReactantPairId: 3088, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:10][C:11](C)(C)[CH+:20]CC=C(C)C.CC(C)[CH+]CC=C(C)C

OrbPairId : 3343, Prediction : -10.104972

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

OrbPairId : 3494185, Prediction : -9.845308

OPReactantPairId: 2512, ReactionConditionsId: 3

NumPos: 1, numNeg: 20, Link

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

OrbPairId : 2599, Prediction : -28.939156

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

OrbPairId : 1947054, Prediction : -22.073473
[C-]#[N:10].[C-:20]#[N:21].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1942631, Prediction : -23.328048
[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 : -26.458610
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941871, Prediction : -23.652187
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941747, Prediction : -25.435538
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941053, Prediction : -27.935940
[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 : -26.163116
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1939192, Prediction : -25.893672
[C-:20]#[N:21].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936339, Prediction : -15.314657
[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 : -28.224281
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1930753, Prediction : -28.763300
[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 : -21.733088
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1930046, Prediction : -22.411906
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1929862, Prediction : -24.105436
[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 : -26.507074
[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 : -24.750949
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1926189, Prediction : -23.164035
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 1925238, Prediction : -27.504221
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1922866, Prediction : -28.054390
[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 : -27.088497

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 16, 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 : -33.992711

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 : -17.352622
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368833, Prediction : -20.055659
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-:10].[OH-]

OrbPairId : 5368764, Prediction : -20.598826
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368591, Prediction : -7.638062
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5368461, Prediction : -6.395820
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5368378, Prediction : -7.935009
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 : -16.214217
[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 : -10.108707
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367838, Prediction : -19.857263
[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 : -8.421521
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367175, Prediction : -8.668326
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5366793, Prediction : -12.959357
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5366040, Prediction : -13.510737
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : -12.590642
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365439, Prediction : -20.559148
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : -20.334701

OPReactantPairId: 3054, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 1.385306

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 : 1.820996
CC[C:20](C)(C)[N+:21](C)(C)C.CCC(C)(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3295350, Prediction : 2.104735

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 : -10.088143

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

OrbPairId : 2049842, Prediction : -5.716502

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 : 1.246313

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

OrbPairId : 2713019, Prediction : 2.361514

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2016, Prediction : 5.900443

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

OrbPairId : 866824, Prediction : 6.646243

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3157, Prediction : -19.534723

Neg data
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3537461, Prediction : -18.803424

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1930, Prediction : -15.378895

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

OrbPairId : 662225, Prediction : -15.352062

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : -1.502511

Neg data
[H:20][O+:21]=CCC.CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 61157, Prediction : -0.711458

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2381, Prediction : -26.345078

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

OrbPairId : 1572399, Prediction : -25.711966
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1562170, Prediction : -24.006764
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : -18.242393

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, 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 : 0.639371

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4367037, Prediction : 0.691305

OPReactantPairId: 1776, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CN(C)[C:11]1=[CH:10]C=C(C=C1Br)Br.CN(C)C1=CC=C(C=C1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1794, Prediction : -1.994210

Neg data
CN(C)c1ccc(cc1Br)Br.C[N:12](C)[C:11]1=[C:10](C=C(C=C1)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 374371, Prediction : -0.713423

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : -2.573769
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : -1.717658

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

OrbPairId : 1235366, Prediction : 3.006000

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 : -2.592322

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

OrbPairId : 588504, Prediction : -2.199397
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : -2.470344
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 466417, Prediction : -2.176173

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2418, Prediction : 1.897840

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

OrbPairId : 1214654, Prediction : 2.514783

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 : -3.771766
CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : -4.159609

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

OrbPairId : 1309143, Prediction : -2.410905

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3084, Prediction : 0.860171

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

OrbPairId : 3100015, Prediction : 1.312545

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 1.481467

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

OrbPairId : 3132665, Prediction : 1.673428
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3132612, Prediction : 2.424627