OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 2204, Prediction : 30.781001

Neg data
C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21].[NH2-].[NH2-]

OrbPairId : 1151039, Prediction : 33.334828
C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr.[NH2-].[NH2-]

OrbPairId : 1151000, Prediction : 33.244515
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1138866, Prediction : 43.935333

OPReactantPairId: 2284, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2343, Prediction : 43.687687

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1479470, Prediction : 44.604038

OPReactantPairId: 1901, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[Br:20][Br:21].BrBr

OrbPairId : 1927, Prediction : 31.584406

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 636002, Prediction : 34.677405

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1993, Prediction : 41.877538

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

OrbPairId : 934315, Prediction : 43.005854

OPReactantPairId: 2817, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2927, Prediction : 42.753206

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3024165, Prediction : 44.718404

OPReactantPairId: 2015, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2047, Prediction : 31.079149

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]CBr.C=CCBr.[OH3+]

OrbPairId : 890128, Prediction : 31.295031
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 889452, Prediction : 32.838810

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3585, Prediction : 14.036435

Neg data
CC(=[N:10]O)C.CC(=NO)C.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3689376, Prediction : 14.638818

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3879, Prediction : 41.143998

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

OrbPairId : 1938122, Prediction : 41.799072

OPReactantPairId: 3235, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : 22.008770

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3745433, Prediction : 25.619057

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 : 29.799238
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 : 29.475110

Neg data
[H:20][CH2:21][CH+:22]C1=CC=CC=C1.C[CH+]c1ccccc1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164620, Prediction : 30.819822
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1164529, Prediction : 33.216354

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : 13.226673

Neg data
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1341021, Prediction : 19.670309

OPReactantPairId: 3227, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3638, Prediction : 27.929041

Neg data
COc1cc(ccc1Br)[N+](=O)[O-].COC1=C([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3968804, Prediction : 29.409187

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4182, Prediction : 33.135458

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

OrbPairId : 4947626, Prediction : 34.991203

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 1484, Prediction : 52.896026

Neg data
[H:20][CH:21]([CH+:22]C)Br.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 25950, Prediction : 56.056594

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2981, Prediction : 40.902879
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 39.655415
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2986, Prediction : 40.973407

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

OrbPairId : 840728, Prediction : 40.675205

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : 41.574333

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

OrbPairId : 1940220, Prediction : 42.179680

OPReactantPairId: 1475, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].[CH2:10]=[CH:11]CBr.C=CCBr.Br

OrbPairId : 1471, Prediction : 32.110104

Neg data
[H:20][Br:21].[CH2:11]=[CH:10]CBr.C=CCBr.Br

OrbPairId : 10391, Prediction : 32.338756
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.Br.Br

OrbPairId : 9183, Prediction : 32.838810

OPReactantPairId: 2269, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 3818, Prediction : 35.024326

Neg data
[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1423088, Prediction : 37.499257

OPReactantPairId: 2022, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 3889, Prediction : 35.423246

Neg data
[H:20][NH+:21]=C(CC)O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 991211, Prediction : 37.437812

OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=COC1=CC=CC=C1

OrbPairId : 3923, Prediction : 34.980803
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:11]1=[CH:10]C=CC=C1.C=COC1=CC=CC=C1

OrbPairId : 3924, Prediction : 36.478020

Neg data
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:11]=[CH:10]OC1=CC=CC=C1

OrbPairId : 4057084, Prediction : 35.719018
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4043281, Prediction : 39.612741

OPReactantPairId: 3402, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1

OrbPairId : 3995, Prediction : 33.435445

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2

OrbPairId : 4280643, Prediction : 36.352161

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[Br:20][Br:21].BrBr

OrbPairId : 3637, Prediction : 31.139382

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 638148, Prediction : 34.220446

OPReactantPairId: 3353, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]CC(=O)O)(O)O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 3940, Prediction : 33.675852

Neg data
[H:20][OH2+:21].CC(NCC(=O)O)([OH:10])O.CC(NCC(=O)O)(O)O.[OH3+]

OrbPairId : 4222590, Prediction : 34.063609

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC(=O)CC(NC)[OH:10].CC(=O)CC(NC)O.[OH3+]

OrbPairId : 2493, Prediction : 30.166002

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

OrbPairId : 1870747, Prediction : 33.429366

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][O+:21]=C1CCCCC1.C1CCC(=[OH+])CC1.C1=CC=[N:10]C=C1.C1=CC=NC=C1

OrbPairId : 4413, Prediction : 19.303774

Neg data
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5444175, Prediction : 21.146942
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5442055, Prediction : 22.116927
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : 19.982898
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : 20.913239

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3604, Prediction : 13.516648

Neg data
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)O)[OH:10].C(C(C=NO)O)O

OrbPairId : 3998667, Prediction : 13.972732
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O

OrbPairId : 3980578, Prediction : 13.776775
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 3977820, Prediction : 15.729189
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=[N:10]O)O)O.C(C(C=NO)O)O

OrbPairId : 3922147, Prediction : 14.112353

OPReactantPairId: 2022, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 2055, Prediction : 35.827816

Neg data
[H:20][NH+:21]=C(CC)O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 948470, Prediction : 37.806343

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3438, Prediction : 52.067162

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

OrbPairId : 4722255, Prediction : 54.044842

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : 34.939444

Neg data
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : 35.581421

OPReactantPairId: 3274, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].COC1=CC=C(C=C1)[CH2:20][Cl:21].COC1=CC=C(C=C1)CCl

OrbPairId : 3727, Prediction : 27.704254

Neg data
CC[O-:10].CC[O-].COc1ccc(cc1)CCl.COC1=C[CH:21]=[C:20](C=C1)CCl

OrbPairId : 4368346, Prediction : 28.679101

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C=CC[CH2:20][OH2+:21].C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 1470, Prediction : 48.148538

Neg data
[H:20][OH+:21]CCC=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 62155, Prediction : 52.460982

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 : 25.191064
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 : 24.106538

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

OrbPairId : 3811653, Prediction : 25.110338
C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3794523, Prediction : 29.529894

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][CH:21](C[O-])[CH2:22][Br:23].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C(C[O-])CBr

OrbPairId : 3039, Prediction : 25.001813

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

OrbPairId : 3089569, Prediction : 39.957048
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3034745, Prediction : 35.308112
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3034662, Prediction : 35.133665

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 : 29.470487
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 : 29.155053

Neg data
[H:20][CH2:21][CH+:22]C1=CC=CC=C1.C[CH+]c1ccccc1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131602, Prediction : 30.466572
C[CH+]c1ccccc1.C[CH+:20]C1=CC=CC=C1.C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1

OrbPairId : 1131500, Prediction : 32.859815

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH2:10].CCN.CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 1646, Prediction : 34.357641

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

OrbPairId : 244628, Prediction : 34.641503

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 42.258551
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : 44.577115

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4864314, Prediction : 45.257985

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : 41.489830

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

OrbPairId : 927319, Prediction : 42.577848

OPReactantPairId: 1969, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1997, Prediction : 41.933271

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

OrbPairId : 839253, Prediction : 42.151042

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 2326, Prediction : 35.425345

Neg data
[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1386048, Prediction : 37.867173

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2266, Prediction : 48.450673

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

OrbPairId : 4661237, Prediction : 50.259717

OPReactantPairId: 3142, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3510, Prediction : 39.636205

Neg data
[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])OC(=O)C)O.CC(=O)OC(=O)CO

OrbPairId : 3532745, Prediction : 39.787943

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : 43.178567

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

OrbPairId : 5118400, Prediction : 45.210279

OPReactantPairId: 2858, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 2975, Prediction : 38.800974

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 2977088, Prediction : 40.141721

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 : 35.628952
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 : 35.364722

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

OrbPairId : 3814271, Prediction : 38.512686