OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCC[OH:10].CCCCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1813, Prediction : 32.143683

Neg data
CCCC[OH:10].CCCCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 512887, Prediction : 33.360039

OPReactantPairId: 1660, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[OH:10].CCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1665, Prediction : 32.181872

Neg data
CC[OH:10].CCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 124196, Prediction : 33.388347

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 : 8.270283

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

OrbPairId : 1549437, Prediction : 8.478663
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1563255, Prediction : 11.397865
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : 15.691456

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 7, 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 : -2.279617

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 : -0.860665
[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 : 1.769849
[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 : 2.582520
[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 : 3.858549
c1ccc(cc1)N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2692529, Prediction : -1.771472
[H:20][NH: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)N

OrbPairId : 2688216, Prediction : 2.731297
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 2683597, Prediction : 0.712774

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 : 30.029843
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 : 30.289589

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 : 31.130194

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

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

OrbPairId : 3906, Prediction : 9.474431

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

OrbPairId : 4053484, Prediction : 32.804730
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : 19.703049
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : 11.889045
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : 15.543409
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : 12.533794
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 32.387242
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 17.636949
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : 14.674130
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : 18.812382
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054079, Prediction : 9.790851
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054036, Prediction : 9.981426

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 2381, Prediction : 2.045657

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

OrbPairId : 1562170, Prediction : 5.748397
CCN.CCN.C[N:13]=[CH:12][CH:11]=[CH2:10].C[N:21]=[CH:20]C=C

OrbPairId : 1548780, Prediction : 2.844794
CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 1546065, Prediction : 2.063249
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : 10.783231

OPReactantPairId: 1879, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 1903, Prediction : 26.529778
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 1904, Prediction : 26.363663

Neg data
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164529, Prediction : 30.239043
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:11]=[CH:10]C1=CC=CC=C1

OrbPairId : 1193900, Prediction : 26.842734

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 : 36.464415
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 : 38.917334

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 : 38.585008

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

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

OrbPairId : 3915, Prediction : 9.496787

Neg data
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 4068633, Prediction : 9.790851
[H:20][NH:21]O.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 4068592, Prediction : 9.981426
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : 32.336435
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : 20.074397
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : 12.084071
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : 15.565554
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : 18.359169
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : 12.533794
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 31.925794
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : 18.007250
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : 14.872132

OPReactantPairId: 2765, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2873, Prediction : -9.736514

Neg data
Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2886061, Prediction : -8.596333
Cc1ccc(cc1)OC.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)OC.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2672786, Prediction : -9.511297

OPReactantPairId: 1705, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1715, Prediction : 31.886545
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1716, Prediction : 31.930227

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 750402, Prediction : 32.914300
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 215538, Prediction : 31.931178

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, 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 : -2.293648

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

OrbPairId : 2418440, Prediction : -0.291231
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.c1ccc(cc1)[N+]#N.c1ccc(cc1)O.C1=CC=C(C=C1)[OH:10]

OrbPairId : 2417464, Prediction : 0.562895
[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 : 1.321487
[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 : 8.368594
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:11]1=[CH:10]C=C(C=C1)O

OrbPairId : 1574108, Prediction : 3.025963
c1ccc(cc1)[N+]#N.c1ccc(cc1)O.C1=CC=C(C=C1)[N+:20]#[N:21].[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 1525745, Prediction : -1.697772
[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 : 5.139799
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)O

OrbPairId : 1490024, Prediction : 3.058964

OPReactantPairId: 2150, ReactionConditionsId: 6

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
c1ccc(cc1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:11](=O)[CH:10]=[C:20]([O-])[Cl:21]

OrbPairId : 1575102, Prediction : -5.862547
C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1589379, Prediction : -8.668740
c1ccc(cc1)CC(=O)C=C([O-])Cl.[CH:10]1=[CH:11]C=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1134469, Prediction : -9.101675
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=CC=CC=C1.[CH:10]1=[CH:11]C=C(C=C1)CC(=O)C=C([O-])Cl

OrbPairId : 1135446, Prediction : -10.297961
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=C[CH:11]=[CH:10]C=C1.c1ccc(cc1)CC(=O)C=C([O-])Cl

OrbPairId : 1135330, Prediction : -10.297961
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=CC=CC=C1.C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl

OrbPairId : 1590227, Prediction : -11.490482
c1ccc(cc1)CC(=O)C=C([O-])Cl.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1146496, Prediction : -11.977909
[CH:10]1=[CH:11]C=C(C=C1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1134590, Prediction : -12.322098
[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1146612, Prediction : -12.417998
C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl.C1=CC=C(C=C1)C[C:20](=[O:21])C=C([O-])Cl

OrbPairId : 1588951, Prediction : -12.711939

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 16, 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 : -10.080792

Neg data
Cc1ccc(cc1)N.Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3239623, Prediction : -8.590654
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 : -0.914841
[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 : 1.719166
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 : -10.015303
[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 : 2.529630
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 : -6.849178
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 : -6.955313
CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:21]=[CH:20]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095742, Prediction : -8.128955
[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 : 3.649001
[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 : -1.444037
[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 : -8.871482
Cc1ccc(cc1)N.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2706585, Prediction : -9.745819
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2693316, Prediction : -5.269299
Cc1ccc(cc1)N.C[C:10]1=[CH:11]C=C(C=C1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2691954, Prediction : -4.587509
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:10]1=[CH:11]C=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2679001, Prediction : -0.139034
[H:20][NH:21]C1=C[CH:11]=[C:10](C=C1)C.Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2678897, Prediction : -7.562978

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 30.091981

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

OrbPairId : 144736, Prediction : 34.607352

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 30.217894

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

OrbPairId : 2150560, Prediction : 31.370009
CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2150505, Prediction : 30.934834

OPReactantPairId: 2711, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2813, Prediction : -2.322332

Neg data
COc1ccccc1.C[O:12][C:11]1=[CH:10]C=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2536554, Prediction : 2.222881
C[O:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2530622, Prediction : -1.488690

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : 25.914831

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 425099, Prediction : 29.281558

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 : 43.747653

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

OrbPairId : 873447, Prediction : 45.492586

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 : 30.371260
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 : 30.640354

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 : 31.497272

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 14, 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 : -10.006137

Neg data
Cc1ccc(cc1)N(C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3217712, Prediction : -8.579439
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 : -2.241152
[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 : 0.560677
[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 : 1.378184
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 : -8.271913
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 : -8.611275
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 : -9.585949
[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 : -6.137766
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 : -5.697723
[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 : -5.201297
[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 : -2.858835
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 : -4.029130
C[C:11]1=[CH:10]C=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2493604, Prediction : -7.236566
Cc1ccc(cc1)N(C)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2490995, Prediction : -9.758154

OPReactantPairId: 1705, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3612, Prediction : 31.702154
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3613, Prediction : 31.745692

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 783744, Prediction : 32.729418
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 221285, Prediction : 31.746920

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 39.529033

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

OrbPairId : 4864485, Prediction : 40.367665
CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 4864440, Prediction : 40.399113

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3667, Prediction : 23.615585
C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3668, Prediction : 22.093952

Neg data
C=Cc1ccccc1.[CH2:11]=[CH:10]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3811653, Prediction : 22.816486
C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3794523, Prediction : 26.513857

OPReactantPairId: 2443, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].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

OrbPairId : 3224, Prediction : 28.870791
CC[O-:10].CC[O-].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

OrbPairId : 3225, Prediction : 31.468452

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

OrbPairId : 5990741, Prediction : 29.783853

OPReactantPairId: 2443, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].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

OrbPairId : 2518, Prediction : 27.240155
CC[O-:10].CC[O-].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

OrbPairId : 2522, Prediction : 30.502425

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

OrbPairId : 5988844, Prediction : 28.476553

OPReactantPairId: 1879, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 3961, Prediction : 26.223457
C[CH+:20]C1=CC=CC=C1.C[CH+]C1=CC=CC=C1.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3962, Prediction : 26.053250

Neg data
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:11]=[CH:10]C1=CC=CC=C1

OrbPairId : 1161542, Prediction : 26.519039
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131500, Prediction : 29.879463

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 9, Link

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

OrbPairId : 3910, Prediction : 12.826780

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

OrbPairId : 4031856, Prediction : 18.241491
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : 15.904642
CC([NH2+:20][OH:21])[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4031459, Prediction : 14.513003
CC([NH2+]O)[O-:10].C[CH:20]([NH2+:21]O)[O-].NO.NO

OrbPairId : 4031142, Prediction : 15.526506
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : 21.544859
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : 23.542590
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : 13.387448
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : 18.589848
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : 16.186039

OPReactantPairId: 3427, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4030, Prediction : 29.707645
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:11]1=[CH:10]C=CC=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4032, Prediction : 31.614479

Neg data
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1

OrbPairId : 4740551, Prediction : 30.380332
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:10]=[CH:11]COC1=CC=CC=C1

OrbPairId : 4722619, Prediction : 30.344696

OPReactantPairId: 2150, ReactionConditionsId: 7

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
c1ccc(cc1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:11](=O)[CH:10]=[C:20]([O-])[Cl:21]

OrbPairId : 1569611, Prediction : -6.613421
C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1582897, Prediction : -7.992948
c1ccc(cc1)CC(=O)C=C([O-])Cl.[CH:10]1=[CH:11]C=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1135415, Prediction : -8.492228
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=CC=CC=C1.[CH:10]1=[CH:11]C=C(C=C1)CC(=O)C=C([O-])Cl

OrbPairId : 1136329, Prediction : -9.527550
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=C[CH:11]=[CH:10]C=C1.c1ccc(cc1)CC(=O)C=C([O-])Cl

OrbPairId : 1136229, Prediction : -9.527550
[H:20][C:21](=[C:22]([O-])[Cl:23])C(=O)CC1=CC=CC=C1.C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl

OrbPairId : 1583607, Prediction : -10.627914
c1ccc(cc1)CC(=O)C=C([O-])Cl.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1147118, Prediction : -11.365869
[CH:10]1=[CH:11]C=C(C=C1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1135530, Prediction : -11.778902
[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)CC(=O)C=C([O-])Cl.C1=CC=C(C=C1)C[C:22](=[O:23])[CH:21]=[C:20]([O-])Cl

OrbPairId : 1147234, Prediction : -11.890869
C1=CC=C(C=C1)CC(=O)[CH:10]=[C:11]([O-])Cl.C1=CC=C(C=C1)C[C:20](=[O:21])C=C([O-])Cl

OrbPairId : 1582519, Prediction : -11.988157

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 1608, Prediction : 26.194658

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 389178, Prediction : 29.579672

OPReactantPairId: 2831, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][C:21](C)(C#N)Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2941, Prediction : 31.528617

Neg data
[H:20][CH2:21][CH:22](C#N)[Br:23].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835434, Prediction : 39.167680
C[CH:20](C#N)[Br:21].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835379, Prediction : 42.770288

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 12, Link

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

OrbPairId : 3900, Prediction : 12.482580

Neg data
C[C:20](C)([NH2+:21]O)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019498, Prediction : 13.012479
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019324, Prediction : 13.034173
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : 18.225315
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : 12.533794
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : 15.827553
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : 19.238048
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : 16.936309
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : 15.038398
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : 18.544506
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : 22.322238
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : 12.656856
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : 24.290510

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 : 36.268524

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

OrbPairId : 1737201, Prediction : 37.358349

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 16, 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 : -10.050343

Neg data
Cc1ccc(cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1977622, Prediction : -8.605281
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 : -0.395775
[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 : 0.468599
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 : -7.351598
[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 : 1.223119
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 : -7.975935
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 : -7.933516
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 : -9.200294
[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 : 8.088549
[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 : -2.698431
[H:20][CH2:21]C1=CC=C(C=C1)[OH:10].Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907660, Prediction : -9.900504
Cc1ccc(cc1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1738446, Prediction : -4.175193
[H:20][O:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731855, Prediction : 2.523936
[H:20][O:21]C1=C[CH:10]=[C:11](C=C1)C.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731812, Prediction : -5.762367
Cc1ccc(cc1)O.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1731231, Prediction : -9.698104
[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 : -2.979075

OPReactantPairId: 2651, ReactionConditionsId: 3

NumPos: 1, numNeg: 6, 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 : -2.248669

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 : 3.566604
C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][N:21](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2333173, Prediction : 2.353952
[H:20][CH2:21]N(C)C1=CC=CC=C1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2332579, Prediction : -0.535748
CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2332399, Prediction : -2.197516
[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 : 0.601759
[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 : 1.421098

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3114, Prediction : 38.950059

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

OrbPairId : 3166731, Prediction : 41.472796

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 33.579128

Neg data
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)([OH:10])O.[OH3+]

OrbPairId : 5557447, Prediction : 33.654429

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 3693, Prediction : 30.933243
C[CH+:20]C.C[CH+]C.C=C[C:11]1=[CH:10]C=CC=C1.C=CC1=CC=CC=C1

OrbPairId : 3694, Prediction : 30.728479

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

OrbPairId : 3821201, Prediction : 30.997996
C[CH+:20]C.C[CH+]C.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 3814271, Prediction : 34.254555