OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.C1=CC=C(C=C1)C(=O)CC[CH:20]=[O:21].C1=CC=C(C=C1)C(=O)CCC=O

OrbPairId : 2689, Prediction : -148.429674

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2131731, Prediction : -147.040378

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3213, Prediction : -140.447318

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1.CC(=Cc1ccccc1)[O-].C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3742513, Prediction : -100.204882

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 : -214.166673

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

OrbPairId : 4053484, Prediction : -189.828751
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : -203.099132
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : -210.814097
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : -207.353673
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : -210.863194
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : -189.976134
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : -205.553852
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : -207.851273
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : -206.243659
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054079, Prediction : -213.848813
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054036, Prediction : -213.787056

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : -190.023147

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

OrbPairId : 36094, Prediction : -189.736053

OPReactantPairId: 3759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br.[OH-:10].[OH-]

OrbPairId : 4394, Prediction : -175.601145

Neg data
CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21].[OH-:10].[OH-]

OrbPairId : 5329025, Prediction : -172.942467

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : -180.177151

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

OrbPairId : 942473, Prediction : -178.678255

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 : -182.641321

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 : -181.470290

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(C)C1=CC=CC=C1.CC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2102, Prediction : -181.036980

Neg data
CC(=[OH+])c1ccccc1.C[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 981801, Prediction : -179.070880

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 : -181.006587

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 : -180.332008

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 12, Link

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

OrbPairId : 3915, Prediction : -214.307191

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

OrbPairId : 4068633, Prediction : -213.848813
[H:20][NH:21]O.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 4068592, Prediction : -213.787056
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : -190.389540
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : -201.916154
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : -210.702773
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : -207.496744
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : -206.757771
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049513, Prediction : -214.231450
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : -210.863194
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : -190.547675
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : -204.368552
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : -207.736095

OPReactantPairId: 1620, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3999, Prediction : -191.412863
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 4001, Prediction : -191.534790

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 748082, Prediction : -191.028088

OPReactantPairId: 3581, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4196, Prediction : -175.234597

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

OrbPairId : 4870152, Prediction : -174.470975

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 : -199.187505

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

OrbPairId : 3476590, Prediction : -198.938668

OPReactantPairId: 2852, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2968, Prediction : -181.512549

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

OrbPairId : 2896920, Prediction : -172.598830
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2896867, Prediction : -178.636327

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCC1=CC=CC=C1

OrbPairId : 3983, Prediction : -195.152935

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 322501, Prediction : -192.338239

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2016, Prediction : -180.232782

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

OrbPairId : 866824, Prediction : -178.820990

OPReactantPairId: 3562, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 4175, Prediction : -180.896021

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

OrbPairId : 4861122, Prediction : -179.515344

OPReactantPairId: 2653, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br

OrbPairId : 2750, Prediction : -187.549410

Neg data
CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21]

OrbPairId : 3391041, Prediction : -186.036420

OPReactantPairId: 3439, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4042, Prediction : -188.111968

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

OrbPairId : 4427334, Prediction : -187.620240
[H:20][CH:21]([C:22]#[N:23])O.CC[O-:10].CC[O-].C(C#N)O

OrbPairId : 4427275, Prediction : -187.686175

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 : -193.996691

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

OrbPairId : 61157, Prediction : -192.929089

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : -176.938221

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5099972, Prediction : -174.510801

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : -168.389704

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3473863, Prediction : -167.614369

OPReactantPairId: 2313, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2372, Prediction : -142.995960

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C.CC(=O)Cc1ccccc1.CC(=Cc1ccccc1)[O-].C[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3746694, Prediction : -102.304738

OPReactantPairId: 3800, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 4441, Prediction : -208.123770

Neg data
C1CCC(=O)C(C1)CCC[NH2:10].C1CC[C:20](=[O:21])C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 5928959, Prediction : -207.530716

OPReactantPairId: 3566, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[O:21].CC=O.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 4180, Prediction : -180.042833

Neg data
CC=O.CC=O.[CH2-:10][C:20]#[N:21].[CH2-]C#N

OrbPairId : 4860565, Prediction : -179.515344

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH2:10]=[CH:11]CO.C=CCO.[OH3+]

OrbPairId : 2547, Prediction : -193.632054

Neg data
[H:20][OH2+:21].C=CC[OH:10].C=CCO.[OH3+]

OrbPairId : 1843771, Prediction : -190.798890

OPReactantPairId: 2870, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2992, Prediction : -178.698860

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

OrbPairId : 2959451, Prediction : -171.844146

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : -180.090760

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

OrbPairId : 940246, Prediction : -178.542718

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : -199.777844

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4199097, Prediction : -198.257699

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 11, Link

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

OrbPairId : 3910, Prediction : -211.966582

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

OrbPairId : 4031856, Prediction : -205.532258
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : -207.472230
CC([NH2+:20][OH:21])[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4031459, Prediction : -209.434700
[H:20][CH2:21][CH:22]([NH2+:23]O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4031216, Prediction : -211.227816
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : -201.565540
[H:20][O:21][NH2+]C(C)[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4030812, Prediction : -210.960568
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : -198.721452
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : -209.767127
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : -204.923218
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4038180, Prediction : -210.863194
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : -206.775838

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4166, Prediction : -189.692851

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 5264199, Prediction : -187.138078

OPReactantPairId: 3599, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20](=[O:21])C.CCOC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 4218, Prediction : -179.737397

Neg data
CCOC(=O)C.CCOC(=O)C.[CH2-:10][C:20]#[N:21].[CH2-]C#N

OrbPairId : 4946083, Prediction : -179.515344

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 14, Link

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

OrbPairId : 3900, Prediction : -212.626363

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

OrbPairId : 4019498, Prediction : -212.589292
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019324, Prediction : -210.315165
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : -205.594367
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : -210.863194
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : -207.341420
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 4012937, Prediction : -211.203008
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : -204.758447
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : -206.568455
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : -209.141598
[H:20][CH2:21][C:22](C)([NH2+:23]O)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012436, Prediction : -209.820935
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : -205.854498
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : -200.988558
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : -210.258712
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : -198.120701

OPReactantPairId: 2431, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])C1=C(C=CC=C1)Cl.CC(=O)C1=C(C=CC=C1)Cl.[CH2:10]=[C:11](C1=C(C=CC=C1)Cl)[O-:12].C=C(C1=C(C=CC=C1)Cl)[O-]

OrbPairId : 2505, Prediction : -136.673701

Neg data
[H:20][CH2:21][C:22](=[O:23])C1=C(C=CC=C1)Cl.CC(=O)c1ccccc1Cl.C=C(c1ccccc1Cl)[O-].[CH2:10]=[C:11](C1=C(C=CC=C1)Cl)[O-:12]

OrbPairId : 3606827, Prediction : -99.124981

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3897, Prediction : -210.944230

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

OrbPairId : 4014153, Prediction : -210.863194

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3114, Prediction : -180.612418

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

OrbPairId : 3166762, Prediction : -174.229211
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3166731, Prediction : -177.194137

OPReactantPairId: 1620, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1620, Prediction : -191.510825
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 1623, Prediction : -191.626452

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 763118, Prediction : -191.143924

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : -192.409197

Neg data
C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4283434, Prediction : -191.377392

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCC1=CC=CC=C1

OrbPairId : 1694, Prediction : -195.312325

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 324749, Prediction : -192.478440