OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 12, Link

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

OrbPairId : 3906, Prediction : -22.123314

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

OrbPairId : 4053484, Prediction : 2.845344
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : -10.705864
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : -18.341949
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : -15.231461
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : -18.933006
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 1.382480
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : -13.403292
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : -16.808407
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : -12.585216
C[C:20](=[NH+:21][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031586, Prediction : -21.838358
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054079, Prediction : -20.498725
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054036, Prediction : -21.520644

OPReactantPairId: 3654, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 4276, Prediction : -2.289274

Neg data
CC([CH2:20][N+:21](=O)[O-])[O-].CC(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 5120247, Prediction : 1.274547
[H:20][CH:21](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 5119801, Prediction : 3.953816
CC(C[N+](=O)[O-])[O-:10].CC([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 5107007, Prediction : 1.992587
CC([CH2:20][N+:21](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 5106938, Prediction : 3.754489
[H:20][CH:21](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 5106050, Prediction : 5.992864

OPReactantPairId: 1879, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, 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 : -3.447519
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 : -3.438297

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 : 0.029315

OPReactantPairId: 2930, ReactionConditionsId: 7

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3062, Prediction : 7.283420
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3063, Prediction : 6.705392

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3834678, Prediction : 9.068303

OPReactantPairId: 1616, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1616, Prediction : -4.852853

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

OrbPairId : 435785, Prediction : -2.575372

OPReactantPairId: 2170, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-]C(C=C1)N

OrbPairId : 2215, Prediction : -16.958344

Neg data
CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1231550, Prediction : -4.370250

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 13, Link

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

OrbPairId : 3915, Prediction : -22.305456

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

OrbPairId : 4068633, Prediction : -20.498725
[H:20][NH:21]O.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 4068592, Prediction : -21.520644
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : 2.079836
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : -9.897583
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : -18.225691
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : -15.414858
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : -13.345459
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049513, Prediction : -21.036782
C[CH:20]=[NH+:21]O.CC=[NH+]O.NO.NO

OrbPairId : 4039291, Prediction : -18.356082
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : -18.933006
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 0.605322
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : -12.615202
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : -16.689794

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 : 1.591673
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 : 1.619615

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 : 2.959336
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 : 1.619063

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : -7.730907

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

OrbPairId : 5503915, Prediction : -4.449086

OPReactantPairId: 1879, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, 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 : -3.396408
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 : -3.393788

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

OrbPairId : 1131500, Prediction : 0.020872

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2016, Prediction : 10.833912

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

OrbPairId : 866824, Prediction : 10.941226

OPReactantPairId: 3545, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4154, Prediction : 1.426176

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

OrbPairId : 4846017, Prediction : 1.992587
CCO.CCO.CC([CH2:20][N+:21](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-]

OrbPairId : 4845870, Prediction : 3.754489
[H:20][CH:21](C(C)[O-])[N+](=O)[O-].CCO.CCO.CC(C[N+](=O)[O-])[O-:10]

OrbPairId : 4844880, Prediction : 5.992864

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 : -1.104994

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

OrbPairId : 61157, Prediction : -0.407644

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2867, Prediction : -1.337270
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868, Prediction : -1.971293

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868822, Prediction : 2.982571

OPReactantPairId: 3713, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 4345, Prediction : -1.738257

Neg data
CC(C)([CH2:20][N+:21](=O)[O-])[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 5226594, Prediction : 1.010966
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 5226409, Prediction : 4.077030
CC(C)(C[N+](=O)[O-])[O-:10].CC(C)([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 5222218, Prediction : 2.323487
CC(C)([CH2:20][N+:21](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 5222187, Prediction : 4.098450
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 5221892, Prediction : 6.861348

OPReactantPairId: 2738, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10].CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2843, Prediction : 6.421691

Neg data
[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O.CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2610121, Prediction : 7.530582

OPReactantPairId: 2212, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2313, Prediction : 6.502427

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

OrbPairId : 1273810, Prediction : 9.468585

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, 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 : -5.739801
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 : -7.009935

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

OrbPairId : 3794523, Prediction : -2.321880

OPReactantPairId: 3441, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4045, Prediction : 1.870585

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

OrbPairId : 4530609, Prediction : 2.323487
CCO.CCO.CC(C)([CH2:20][N+:21](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-]

OrbPairId : 4530516, Prediction : 4.098450
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CCO.CCO.CC(C)(C[N+](=O)[O-])[O-:10]

OrbPairId : 4529726, Prediction : 6.861348

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12].C1CCC(=CC1)O.C1=CC=[NH+]C=C1

OrbPairId : 4412, Prediction : -29.176531

Neg data
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CCC(=CC1)[OH:10]

OrbPairId : 5779671, Prediction : -21.400302
[H:20][N+:21]1=CC=CC=C1.c1cc[nH+]cc1.C1CCC(=CC1)[OH:10].C1CCC(=CC1)O

OrbPairId : 5778212, Prediction : -28.601730
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : -20.503056
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:10](=[CH:11]C1)O

OrbPairId : 5729018, Prediction : -25.902645

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 15, Link

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

OrbPairId : 3910, Prediction : -20.836985

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

OrbPairId : 4031884, Prediction : -20.399512
[H:20][O:21]N.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031856, Prediction : -12.560413
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : -15.126305
CC([NH2+:20][OH:21])[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4031459, Prediction : -18.764545
[H:20][CH2:21][CH:22]([NH2+:23]O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4031216, Prediction : -19.532556
CC([NH2+]O)[O-:10].C[CH:20]([NH2+:21]O)[O-].NO.NO

OrbPairId : 4031142, Prediction : -15.446982
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : -9.015985
[H:20][O:21][NH2+]C(C)[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4030812, Prediction : -18.141745
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : -7.408271
[H:20][C:21](C)([NH2+]O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030744, Prediction : -20.561016
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].N[OH:10]

OrbPairId : 4040446, Prediction : -20.498725
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : -16.700431
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : -13.765406
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4038180, Prediction : -18.933006
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : -15.145477

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 : 1.544707
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 : 1.572374

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 : 2.907602
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 : 1.571946

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 15, Link

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

OrbPairId : 3900, Prediction : -21.440933

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

OrbPairId : 4019777, Prediction : -20.498725
C[C:20](C)([NH2+:21]O)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019498, Prediction : -18.161753
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019324, Prediction : -17.244724
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : -14.402385
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : -18.933006
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : -15.695239
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 4012937, Prediction : -19.900826
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : -12.022671
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : -14.536968
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : -18.727930
[H:20][CH2:21][C:22](C)([NH2+:23]O)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012436, Prediction : -18.293930
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : -12.411647
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : -8.639530
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : -17.683029
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : -7.035905

OPReactantPairId: 2182, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][C:21]1=[C:22](C(=CC=C1)C)[Cl:23].CC1=CC=CC=C1Cl.[NH2-:10].[NH2-]

OrbPairId : 2227, Prediction : 8.238785

Neg data
[H:20][CH2:21]C1=C(C=CC=C1)Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1375219, Prediction : 10.532995
[H:20][CH2:21][C:22]1=[C:23](C=CC=C1)Cl.Cc1ccccc1Cl.[NH2-:10].[NH2-]

OrbPairId : 1377300, Prediction : 11.045898

OPReactantPairId: 2151, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2193, Prediction : 15.177548
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2194, Prediction : 14.648153

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 1501975, Prediction : 15.945375

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, 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 : 2.485481
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 : 2.263132

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

OrbPairId : 3814271, Prediction : 4.992126