OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, 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 : -0.475130
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 0.322049

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

OrbPairId : 157032, Prediction : 1.425977

OPReactantPairId: 3185, ReactionConditionsId: 6

NumPos: 0, numNeg: 10, Link

Pos data

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

OrbPairId : 3627247, Prediction : 15.329238
[H-].[H-:10].[H:20][C:21](=CC(=O)C)C.CC=CC(=O)C

OrbPairId : 3627298, Prediction : 13.862087
[H-].[H-:10].CC=C[C:20](=[O:21])C.CC=CC(=O)C

OrbPairId : 3627876, Prediction : 13.281889
[H-].[H-:10].[H:20][C:21](=CC)C(=O)C.CC=CC(=O)C

OrbPairId : 3627341, Prediction : 10.817703
[H-].[H-:10].C[CH:20]=[CH:21]C(=O)C.CC=CC(=O)C

OrbPairId : 3627602, Prediction : 9.544680
[H-].[H-:10].C[CH:21]=[CH:20]C(=O)C.CC=CC(=O)C

OrbPairId : 3627698, Prediction : 6.511914
[H-].[H-:10].[H:23][CH2:22][C:21](=CC(=O)C)[H:20].CC=CC(=O)C

OrbPairId : 3627455, Prediction : 3.102826
[H-].[H-:10].[H:23][C:22](=[C:21]([H:20])C(=O)C)C.CC=CC(=O)C

OrbPairId : 3627675, Prediction : 1.650446
[H-].[H-:10].CC=C[C:21](=O)[CH3:20].CC=CC(=O)C

OrbPairId : 3627494, Prediction : -4.865462
[H-].[H-:10].[H:20][C:21](=[CH:22][CH3:23])C(=O)C.CC=CC(=O)C

OrbPairId : 3627585, Prediction : -10.588474

OPReactantPairId: 3022, ReactionConditionsId: 3

NumPos: 1, numNeg: 12, Link

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

OrbPairId : 3156, Prediction : -29.570214

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

OrbPairId : 3988950, Prediction : -22.464350
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3983307, Prediction : -28.837432
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3983009, Prediction : -29.114798
C[C:20](=[O:10])[OH:21].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3963691, Prediction : -25.364131
C[C:11](=[O:10])O.C[C:20](=[O:21])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3957046, Prediction : -24.985625
[H:20][O:21]C(=O)C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3956234, Prediction : -16.931779
[H:20][O:21][C:11](=[O:10])C.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3956130, Prediction : -27.087476
[H:20][O:21]C(=O)C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987880, Prediction : -14.415617
[H:20][CH2:21]C(=O)O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987773, Prediction : -28.207973
C[C:20](=[O:21])O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3463847, Prediction : -29.537664
[H:20][O:21]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3463010, Prediction : -20.167269
[H:20][O:21]C(=O)C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3438502, Prediction : -24.294576

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[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 : -6.790833
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 : -8.584201
[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 : -9.683152
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : -10.090802
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 : -14.469794
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 : -14.926385
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : -16.305498
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : -16.891321
[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 : -16.959859
[H:21][CH:20](C)[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306617, Prediction : -23.746083

OPReactantPairId: 2075, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 2112, Prediction : 3.510455

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1485159, Prediction : 4.603451

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4222, Prediction : 3.613913

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

OrbPairId : 4927759, Prediction : 5.480460

OPReactantPairId: 2512, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

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

OrbPairId : 1936339, Prediction : -4.106701
[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 : -11.408511
[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 : -12.238475
[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 : -14.242674
[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 : -15.181721
[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 : -15.195459
[C-]#[N:10].[C-:20]#[N:21].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1942631, Prediction : -16.034773
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1936965, Prediction : -16.933373
[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 : -17.062094
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1920887, Prediction : -17.612892

OPReactantPairId: 2075, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 3747, Prediction : 3.358653

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1519707, Prediction : 4.446086

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 : 0.022078

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 : 1.288569

OPReactantPairId: 2612, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

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

OrbPairId : 2202526, Prediction : 5.377371
CC[O-:10].CC[O-].C[CH:20]=[CH:21]C(=O)C.CC=CC(=O)C

OrbPairId : 2202226, Prediction : 0.717167
CC[O-:10].CC[O-].C[CH:21]=[CH:20]C(=O)C.CC=CC(=O)C

OrbPairId : 2202321, Prediction : -3.810521
[H:20][CH2:21]C(=O)C=CC.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2201839, Prediction : -4.293878
[H:20][C:21](=CC(=O)C)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2201873, Prediction : -6.035817
[H:21][CH:20](C)[O-:10].CC[O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2201705, Prediction : -9.692615
[H:20][C:21](=CC)C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2201906, Prediction : -10.909415
CC[O-:10].[CH3:21][CH2:20][O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2201662, Prediction : -15.838825
[H:20][CH:21](C)[O-:10].CC[O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2201352, Prediction : -16.484996
CC[O-].CC[O-].C[CH:11]=[CH:10]C(=O)C.CC=C[C:20](=[O:21])C

OrbPairId : 2217878, Prediction : -18.456970

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][C:21](CC)([N+](=O)[O-])Br.CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2932, Prediction : 14.324988

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

OrbPairId : 2888132, Prediction : 23.211464
CC[CH:20]([N+](=O)[O-])[Br:21].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2887662, Prediction : 22.543419

OPReactantPairId: 2612, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

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

OrbPairId : 2205445, Prediction : 5.601705
CC[O-:10].CC[O-].C[CH:20]=[CH:21]C(=O)C.CC=CC(=O)C

OrbPairId : 2205094, Prediction : 0.917489
CC[O-:10].CC[O-].C[CH:21]=[CH:20]C(=O)C.CC=CC(=O)C

OrbPairId : 2205205, Prediction : -3.615395
[H:20][CH2:21]C(=O)C=CC.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2204655, Prediction : -4.090404
[H:20][C:21](=CC(=O)C)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2204681, Prediction : -5.874359
[H:21][CH:20](C)[O-:10].CC[O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2204475, Prediction : -9.520957
[H:20][C:21](=CC)C(=O)C.CC[O-:10].CC[O-].CC=CC(=O)C

OrbPairId : 2204733, Prediction : -10.764203
CC[O-:10].[CH3:21][CH2:20][O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2204438, Prediction : -15.734466
[H:20][CH:21](C)[O-:10].CC[O-].CC=CC(=O)C.CC=CC(=O)C

OrbPairId : 2204146, Prediction : -16.344916
CC[O-].CC[O-].C[CH:11]=[CH:10]C(=O)C.CC=C[C:20](=[O:21])C

OrbPairId : 2221702, Prediction : -18.367030

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 : -2.404602

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

OrbPairId : 4056643, Prediction : -0.794675

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 : 3.160907
[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 : 0.502385
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : 0.164519
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5368905, Prediction : -5.207170
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 : -6.213598
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : -6.617182
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 5365261, Prediction : -21.416660
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5371517, Prediction : -21.503423
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5371701, Prediction : -23.927824
[H:20][C:21]1=C(C=C[C:23](=[CH:22]1)I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5366955, Prediction : -25.509183

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 36, 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 : -29.755154

Neg data
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4409757, Prediction : -19.124704
[H:20][CH:21](CC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4409641, Prediction : -26.576934
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:20](=[O:21])O)CN

OrbPairId : 4409126, Prediction : -12.704815
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:20](=[O:21])O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4409012, Prediction : -13.688699
[H:21][CH:20](CCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4408228, Prediction : -24.854344
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)[CH2:20][NH2:21]

OrbPairId : 4407968, Prediction : -26.760932
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21](CC(=O)O)[CH2:20]N

OrbPairId : 4407734, Prediction : -28.494092
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 4406289, Prediction : -28.686847
[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 : -2.586225
[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 : 4404382, Prediction : -9.728814
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404281, Prediction : -16.662412
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404168, Prediction : -16.233369
[H:20][CH:21](CCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4404068, Prediction : -27.679969
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4403964, Prediction : -16.023740
[H:20][CH:21](CC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4403842, Prediction : -24.795819
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 : -19.719233
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4399070, Prediction : -18.008068
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4398721, Prediction : -18.309130
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 4382250, Prediction : -26.233600
[H:20][O:21]C(=O)CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4382132, Prediction : -29.105765
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4328339, Prediction : -24.198760
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323217, Prediction : -15.270052
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323112, Prediction : -26.046161
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322879, Prediction : -27.423843
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322646, Prediction : -27.224178
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263839, Prediction : -17.794927
[H:20][O:21][C:11](=[O:10])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4263704, Prediction : -27.883481
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263573, Prediction : -28.690516
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263348, Prediction : -29.714968
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263124, Prediction : -29.563045
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 4317571, Prediction : -29.024811
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 4317223, Prediction : -29.301244
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:20](=[O:10])[OH:21])CN.C(CC(=O)O)CN

OrbPairId : 4281140, Prediction : -26.479890
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4269051, Prediction : -26.679548
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3533485, Prediction : -20.805311
[H:20][O:21]C(=O)CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3498970, Prediction : -24.914792

OPReactantPairId: 3768, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

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

OrbPairId : 5356716, Prediction : 13.516688
C[CH:20]=[CH:21]C(=O)C.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5356170, Prediction : 9.676482
[H:20][CH2:21]C(=O)C=CC.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355540, Prediction : 5.920257
C[CH:21]=[CH:20]C(=O)C.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5356353, Prediction : 5.555030
[H:20][C:21](=CC(=O)C)C.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355602, Prediction : 4.196174
[H:20][C:21](=CC)C(=O)C.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355657, Prediction : -0.420971
CC=C[C:21](=O)[CH3:20].CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355919, Prediction : -11.507711
[H:21][CH2:20]C(=O)C=CC.CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355983, Prediction : -13.521871
[H:23][CH2:22][C:21](=CC(=O)C)[H:20].CC=CC(=O)C.[OH-:10].[OH-]

OrbPairId : 5355870, Prediction : -16.099956
[H:20][CH2:21]C(=O)C=CC.[H:10][O-:11].CC=CC(=O)C.[OH-]

OrbPairId : 5357198, Prediction : -16.921663

OPReactantPairId: 3802, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CCC(=O)N[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CCC(=O)NC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 4443, Prediction : -8.835649
CCC(=O)N[C:11]1=[CH:10]C=CC=C1.CCC(=O)NC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 4444, Prediction : -8.391492

Neg data
CCC(=O)Nc1ccccc1.CCC(=O)[NH:10]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 5692415, Prediction : -4.673121

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 37, 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 : -29.740841

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

OrbPairId : 4607558, Prediction : -24.374580
[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 : -15.454492
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599194, Prediction : -26.216090
[H:20][NH:21]CCCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4599053, Prediction : -26.216090
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598928, Prediction : -27.616117
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598666, Prediction : -27.416556
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 4592698, Prediction : -29.010285
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 4592381, Prediction : -29.286790
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:20](=[O:10])[OH:21].C(CCN)CC(=O)O

OrbPairId : 4546529, Prediction : -26.652023
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4530950, Prediction : -26.847440
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4523124, Prediction : -17.977691
[H:20][O:21][C:11](=[O:10])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4522988, Prediction : -28.052117
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4522843, Prediction : -28.858256
[H:20][NH:21]CCCC[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4522711, Prediction : -28.858256
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 4361506, Prediction : -26.384406
[H:20][O:21]C(=O)CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4361378, Prediction : -26.384406
[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4396336, Prediction : -19.307211
[H:20][CH:21](CCC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4396196, Prediction : -26.061601
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4395692, Prediction : -12.869364
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:20](=[O:21])O.C(CCN)CC(=O)O

OrbPairId : 4395568, Prediction : -11.430575
[H:21][CH:20](CCCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4394790, Prediction : -25.036795
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(C[CH2:20][NH2:21])CC(=O)O

OrbPairId : 4394533, Prediction : -26.937032
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C([CH2:21][CH2:20]N)CC(=O)O

OrbPairId : 4394272, Prediction : -28.679861
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 4393038, Prediction : -28.137876
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 4392672, Prediction : -28.836336
[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 : -2.748502
[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 : -2.748502
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388677, Prediction : -16.823636
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388557, Prediction : -16.420561
[H:20][CH:21](CCCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388444, Prediction : -27.836686
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388328, Prediction : -16.211164
[H:20][CH:21](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388201, Prediction : -23.778492
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 : -19.680020
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382734, Prediction : -17.967447
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382354, Prediction : -18.268551
[H:20][O:21]C(=O)CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3557632, Prediction : -25.106383
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3597484, Prediction : -21.002609