OPReactantPairId: 2859, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)[CH:20]1C[Br+:21]1.CC(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 2135, Prediction : 19.893053

Neg data
CC(C)C1[CH2:20][Br+:21]1.CC(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 3977268, Prediction : 21.180824

OPReactantPairId: 3263, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCOc1ccccc1.C=CCCCOc1ccccc1.F

OrbPairId : 2999, Prediction : 6.447485

Neg data
[H:20][F:21].C=CCCCOc1ccc[cH:11][cH:10]1.C=CCCCOc1ccccc1.F

OrbPairId : 5890975, Prediction : 9.836667
[H:20][F:21].C=CCCCOc1c[cH:11][cH:10]cc1.C=CCCCOc1ccccc1.F

OrbPairId : 5790837, Prediction : 9.388509
[H:20][F:21].C=CCCCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCOc1ccccc1.F

OrbPairId : 5801200, Prediction : 10.317584
[H:20][F:21].C=CCCCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCOc1ccccc1.F

OrbPairId : 5697756, Prediction : 11.581522
[H:20][F:21].C=CCCCO[c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5686639, Prediction : 11.833905
[CH2:20]=[CH:21]CCC[O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F.F

OrbPairId : 5610551, Prediction : 7.781580
[H:20][F:21].C=CCCC[O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5622153, Prediction : 17.637028
[H:20][F:21].C=CCC[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5588943, Prediction : 7.184552

OPReactantPairId: 1511, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2683, Prediction : 18.944090
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2684, Prediction : 20.063619

Neg data
CC(=O)c1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 8973368, Prediction : 19.060407
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 8919228, Prediction : 20.686522

OPReactantPairId: 2733, ReactionConditionsId: 8

NumPos: 1, numNeg: 3

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

OrbPairId : 1992, Prediction : 13.343613

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

OrbPairId : 3666609, Prediction : 21.018783
C([C:20](=[OH+:21])O)Br.C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 3666510, Prediction : 22.062820
[CH2:20](C(=[OH+])O)[Br:21].C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 3666092, Prediction : 22.631013

OPReactantPairId: 2751, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 2014, Prediction : 26.896213

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

OrbPairId : 3724375, Prediction : 34.024919

OPReactantPairId: 1375, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C([OH+:21]1)C)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 504, Prediction : 27.295245

Neg data
[H:20][O+:21]1C(C1(C)CC)C.CCC1(C([OH+]1)C)C.[Br-:10].[Br-]

OrbPairId : 7831, Prediction : 28.227034

OPReactantPairId: 3583, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3357, Prediction : 15.541944

Neg data
[H:20][CH2:21][C:22](=[O:23])C(C)C(C)(CC)[O-:10].CCC(C)(C(C)C(=O)C)[O-].O.O

OrbPairId : 7085365, Prediction : 16.324113
CCC(C)(C(C)[C:20](=[O:21])C)[O-:10].CCC(C)(C(C)C(=O)C)[O-].O.O

OrbPairId : 7085078, Prediction : 16.658611

OPReactantPairId: 1663, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 816, Prediction : 22.846640

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

OrbPairId : 467413, Prediction : 28.445784
[H:20][OH+:21][CH2:22][CH2:23]C=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 466710, Prediction : 23.255560

OPReactantPairId: 2719, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2273, Prediction : 17.532402

Neg data
C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 3632920, Prediction : 17.581935

OPReactantPairId: 1683, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

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

OrbPairId : 2899, Prediction : 13.083116

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

OrbPairId : 658727, Prediction : 14.989906
[H:20][CH:21](CCCO)[CH:22]=[OH+:23].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 658125, Prediction : 13.272247
C(CCO)C[CH:20]=[OH+:21].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 658041, Prediction : 24.995524
C(CC[OH:10])C[CH:20]=[OH+:21].C(CCO)CC=[OH+].O.O

OrbPairId : 550449, Prediction : 18.763163

OPReactantPairId: 1633, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:20]1(C[OH+:21]1)C.CC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 785, Prediction : 27.677884

Neg data
[H:20][O+:21]1CC1(C)C.CC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 361032, Prediction : 28.226906

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1215, Prediction : 18.230866

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

OrbPairId : 2139945, Prediction : 19.010771

OPReactantPairId: 3656, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].C[CH2:4][C:11](=[CH:10]CC1(CCCCC1=O)C)[O-:12].CCC(=CCC1(CCCCC1=O)C)[O-].O

OrbPairId : 3440, Prediction : 9.712883

Neg data
CC[C:11](=[CH:10]CC1(CCCC[C:20]1=[O:21])C)[O-:12].CCC(=CCC1(CCCCC1=O)C)[O-].O.O

OrbPairId : 7646738, Prediction : 14.085557

OPReactantPairId: 1382, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[C+:20](C)CC.CC[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 511, Prediction : 26.342673

Neg data
[H:20][CH2:21][C+:22](CC)CC.CC[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 77049, Prediction : 26.919200
[H:20][CH:21](C)[C+:22](C)CC.CC[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 76976, Prediction : 30.573466

OPReactantPairId: 1890, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)O)O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 2941, Prediction : 16.199097

Neg data
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=O)O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 2025920, Prediction : 25.895182
[H:20][O:21][C:22](=[O:23])c1ccccc1C(=[OH+])O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 2024970, Prediction : 19.196682
c1ccc(c(c1)[C:20](=[OH+:21])O)[C:11](=[O:10])[OH:12].c1ccc(c(c1)C(=[OH+])O)C(=O)O.O.O

OrbPairId : 1722200, Prediction : 21.575279
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=O)[OH:10].c1ccc(c(c1)C(=[OH+])O)C(=O)O.O.O

OrbPairId : 1704637, Prediction : 18.963570
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=[O:10])O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.O.O

OrbPairId : 1637441, Prediction : 19.601346

OPReactantPairId: 3209, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2926, Prediction : 13.173728

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

OrbPairId : 5454829, Prediction : 13.938060
CCOC(=O)C(C)[C:20](=[OH+:21])O.CCOC(=O)C(C)C(=[OH+])O.[OH2:10].O

OrbPairId : 5454770, Prediction : 22.114526

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2820, Prediction : 19.506828

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

OrbPairId : 8843847, Prediction : 22.224014
[H:20][O:21][C:22](=[NH2+:23])C.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 8843675, Prediction : 22.705217

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CCC1CC[C:20]2(C1[Br+:21]2)C.CCC1CCC2(C1[Br+]2)C.[Br-:10].[Br-]

OrbPairId : 831, Prediction : 15.378751

Neg data
[H:20][C:21]1(CCC2([CH:22]1[Br+:23]2)C)CC.CCC1CCC2(C1[Br+]2)C.[Br-:10].[Br-]

OrbPairId : 472199, Prediction : 19.677397
[H:20][C:21]12C(CC[C:22]1([Br+:23]2)C)CC.CCC1CCC2(C1[Br+]2)C.[Br-:10].[Br-]

OrbPairId : 471090, Prediction : 18.785777
[H:20][CH:21]1CC(C2[C:22]1([Br+:23]2)C)CC.CCC1CCC2(C1[Br+]2)C.[Br-:10].[Br-]

OrbPairId : 470979, Prediction : 19.575960

OPReactantPairId: 3245, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCCc1ccccc1.C=CCCCCc1ccccc1.F

OrbPairId : 2977, Prediction : 6.448754

Neg data
[H:20][F:21].C=CCCCCc1ccc[cH:11][cH:10]1.C=CCCCCc1ccccc1.F

OrbPairId : 5895542, Prediction : 9.675950
[H:20][F:21].C=CCCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCCc1ccccc1.F

OrbPairId : 5796074, Prediction : 10.222620
[H:20][F:21].C=CCCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCCc1ccccc1.F

OrbPairId : 5680273, Prediction : 12.356486
[H:20][F:21].C=CCCCCc1c[cH:11][cH:10]cc1.C=CCCCCc1ccccc1.F

OrbPairId : 5784330, Prediction : 9.514023
[H:20][F:21].C=CCCCC[c:11]1[cH:10]cccc1.C=CCCCCc1ccccc1.F

OrbPairId : 5668232, Prediction : 11.653476
[H:20][F:21].C=CCC[CH2:13][CH2:12][c:11]1[cH:10]cccc1.C=CCCCCc1ccccc1.F

OrbPairId : 5560768, Prediction : 6.618455

OPReactantPairId: 3597, ReactionConditionsId: 1

NumPos: 1, numNeg: 16

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

OrbPairId : 3374, Prediction : 10.906733

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

OrbPairId : 7031894, Prediction : 16.908471
CC([CH2:20][N+:21](=O)[O-])[O-].CC(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 7031330, Prediction : 18.282585
[H:20][CH:21]([CH:22]([CH3:23])[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 7030944, Prediction : 11.744535
[H:20][CH:21]([CH:22]([CH3:23])[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7021439, Prediction : 15.616432
[H:20][CH:21]([CH:22]([CH3:23])[O-:10])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021386, Prediction : 11.614248
[CH3:21][CH:20](C[N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021294, Prediction : 14.902859
[H:20][CH:21](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7023325, Prediction : 18.649524
[H:20][CH:21](C(C)[O-:10])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7023279, Prediction : 14.323561
[H:21][CH:20](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7022419, Prediction : 12.458923
[H:20][C:21](C)([CH2:22][N+:23](=O)[O-])[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7022324, Prediction : 15.040155
CC(C[N+](=O)[O-])[O-:10].CC([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 7022214, Prediction : 12.860432
CC([CH2:20][N+:21](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7022179, Prediction : 11.795923
[H:20][CH:21]([C:22]([H:23])(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7021942, Prediction : 17.077718
[H:20][CH:21]([C:22]([H:23])(C)[O-:10])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021890, Prediction : 13.029213
[H:21][C:20](C)(C[N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021711, Prediction : 15.447836
C[CH:20]([CH2:21][N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021476, Prediction : 11.873044

OPReactantPairId: 1749, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH+:21]C1(CCCCO1)O.C1CCOC(C1)([OH2+])O.[OH2:10].O

OrbPairId : 2863, Prediction : 28.527236

Neg data
C1CCO[C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.[OH2:10].O

OrbPairId : 861498, Prediction : 30.570232
C1CCO[C:20](C1)([OH2+:21])[OH:10].C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 808380, Prediction : 37.869374
C1CC[O:10][C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 722646, Prediction : 33.989209

OPReactantPairId: 1894, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1061, Prediction : 26.409044

Neg data
CCN[C:20](C)([OH2+:21])[OH:10].CCNC(C)([OH2+])O.O.O

OrbPairId : 1124178, Prediction : 33.433689
CC[NH:10][C:20](C)([OH2+:21])O.CCNC(C)([OH2+])O.O.O

OrbPairId : 1065002, Prediction : 31.072524

OPReactantPairId: 2132, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1324, Prediction : 29.527291

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

OrbPairId : 1666335, Prediction : 39.763074
CC(=O)[O:21][C:20](C=C)([OH2+])[OH:10].CC(=O)OC(C=C)([OH2+])O.O.O

OrbPairId : 1665673, Prediction : 30.906524

OPReactantPairId: 2841, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 2112, Prediction : 12.337348

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

OrbPairId : 3959396, Prediction : 17.702789
[H:20][CH2:21][C:22](=[OH+:23])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959343, Prediction : 16.279305
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959289, Prediction : 29.671107
CC(=[OH+])[CH2:20][Br:21].CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959654, Prediction : 18.507935

OPReactantPairId: 1792, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 951, Prediction : 12.413176

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

OrbPairId : 718949, Prediction : 14.602904
[H:20][CH:21]([C:22](=[OH+:23])O)C(=O)OCC.CCOC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 718436, Prediction : 12.925244
CCOC(=O)C[C:20](=[OH+:21])O.CCOC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 718370, Prediction : 22.009670

OPReactantPairId: 2793, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:10](=[C:11](C(C)(C)Br)[O-:12])C.CC(=C(C(C)(C)Br)[O-])C.[Br:20][Br:21].BrBr

OrbPairId : 2058, Prediction : 23.996470

Neg data
CC(=[C:11]([C:10](C)(C)Br)[O-])C.CC(=C(C(C)(C)Br)[O-])C.[Br:20][Br:21].BrBr

OrbPairId : 3814141, Prediction : 24.138906

OPReactantPairId: 2994, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

Pos data
[H:10][C:11]1(CCCC([CH+:20]1)CC)C.CCC1CCCC([CH+]1)C

OrbPairId : 2464, Prediction : 13.182534
[H:10][C:11]1(CCCC([CH+:20]1)C)CC.CCC1CCCC([CH+]1)C

OrbPairId : 2466, Prediction : 11.804053

Neg data
CCC1CCC[CH:11]([CH+:20]1)[CH3:10].CCC1CCCC([CH+]1)C

OrbPairId : 4548471, Prediction : 12.392925
CC[CH:11]1[CH2:10]CCC([CH+:20]1)C.CCC1CCCC([CH+]1)C

OrbPairId : 4423615, Prediction : 12.353971
C[CH2:10][CH:11]1CCCC([CH+:20]1)C.CCC1CCCC([CH+]1)C

OrbPairId : 4379537, Prediction : 14.542295
[CH3:11][CH2:10]C1CCCC([CH+]1)C.CCC1CCCC([CH+:20]1)C

OrbPairId : 4371512, Prediction : 11.885296

OPReactantPairId: 1693, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)NC(=O)CC)Br.CCC(=O)N[C+]1C=CC(C=C1)Br.[Br-:10].[Br-]

OrbPairId : 846, Prediction : 31.117639

Neg data
[H:20][N:21]([C+:22]1C=CC(C=C1)Br)C(=O)CC.CCC(=O)N[C+]1C=CC(C=C1)Br.[Br-:10].[Br-]

OrbPairId : 507849, Prediction : 34.205240

OPReactantPairId: 2396, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2397, Prediction : 34.813263

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

OrbPairId : 2408464, Prediction : 35.096721

OPReactantPairId: 1514, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1ccc(c2)C(=O)C)Br.CC(=O)c1ccc2c(c1)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 655, Prediction : 27.825519

Neg data
CC(=O)c1ccc2c(c1)C=C[CH+:20]C2Br.CC(=O)c1ccc2c(c1)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 38933, Prediction : 30.646199

OPReactantPairId: 1962, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1134, Prediction : 27.268351

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

OrbPairId : 1355066, Prediction : 30.143340
CC[N:10](CC)[C:20](C)([OH2+:21])O.CCN(CC)C(C)([OH2+])O.O.O

OrbPairId : 1245847, Prediction : 28.191653

OPReactantPairId: 2272, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](c1ccccc1)([O-:10])[O:21]C(=O)C=C(Cc2ccccc2)O.CCOC(c1ccccc1)([O-])OC(=O)C=C(Cc2ccccc2)O

OrbPairId : 2425, Prediction : 39.483600

Neg data
CC[O:21][C:20](c1ccccc1)([O-:10])OC(=O)C=C(Cc2ccccc2)O.CCOC(c1ccccc1)([O-])OC(=O)C=C(Cc2ccccc2)O

OrbPairId : 4277130, Prediction : 39.674062

OPReactantPairId: 2007, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 1183, Prediction : 12.325031

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

OrbPairId : 1316076, Prediction : 17.714474
[H:20][O:21]CCC=[OH+].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296608, Prediction : 14.000188
[H:20][CH:21](CO)[CH:22]=[OH+:23].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296392, Prediction : 18.663803
C(CO)[CH:20]=[OH+:21].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296359, Prediction : 24.562489

OPReactantPairId: 3233, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2963, Prediction : 15.649609

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

OrbPairId : 5353663, Prediction : 17.586462

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1071, Prediction : 12.216978

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

OrbPairId : 1048670, Prediction : 24.951841

OPReactantPairId: 1383, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 512, Prediction : 29.199869

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

OrbPairId : 30759, Prediction : 32.604343
[H:20][CH2:21][CH+:22]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 30691, Prediction : 29.990535

OPReactantPairId: 1838, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2825, Prediction : 17.835162

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 951272, Prediction : 18.524714

OPReactantPairId: 3676, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].CC(=O)CC[CH:10]=[C:11]([CH3:4])[O-:12].CC(=O)CCC=C(C)[O-].O

OrbPairId : 3463, Prediction : 9.729621

Neg data
C[C:20](=[O:21])CC[CH:10]=[C:11](C)[O-:12].CC(=O)CCC=C(C)[O-].O.O

OrbPairId : 7360657, Prediction : 14.655460

OPReactantPairId: 1714, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:22]=[CH:23][C+:24](C(=C1)Br)NC(=O)CC)Br.CCC(=O)N[C+]1C=CC(C=C1Br)Br.[Br-:10].[Br-]

OrbPairId : 870, Prediction : 30.484375

Neg data
[H:20][N:21]([C+:22]1C=CC(C=C1Br)Br)C(=O)CC.CCC(=O)N[C+]1C=CC(C=C1Br)Br.[Br-:10].[Br-]

OrbPairId : 579226, Prediction : 34.312506

OPReactantPairId: 1856, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1022, Prediction : 19.467894

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

OrbPairId : 8853840, Prediction : 21.655029
[H:20][O:21][C:22](=[NH2+:23])CC.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 8853648, Prediction : 22.064537

OPReactantPairId: 1651, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1ccc(c2)C#N)Br.c1cc2c(cc1C#N)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 802, Prediction : 27.799883

Neg data
c1cc2c(cc1C#N)C=C[CH+:20]C2Br.c1cc2c(cc1C#N)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 397470, Prediction : 30.701886

OPReactantPairId: 3304, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 3047, Prediction : 28.369984
C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 3044, Prediction : 24.107633

Neg data
C[CH+:20]C.C[CH+]C.COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 6270293, Prediction : 26.168992
C[CH+:20]C.C[CH+]C.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 6119506, Prediction : 24.413754
C[CH+:20]C.C[CH+]C.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5947602, Prediction : 25.385788

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][C:21]1([CH:22]=[CH:23][C+:24](c2c1cccc2)Br)Br.c1ccc2c(c1)C(C=C[C+]2Br)Br.[Br-:10].[Br-]

OrbPairId : 1012, Prediction : 24.924958

Neg data
c1ccc2c(c1)C(C=C[C+:21]2[Br:20])Br.c1ccc2c(c1)C(C=C[C+]2Br)Br.[Br-:10].[Br-]

OrbPairId : 863014, Prediction : 32.943066
c1ccc2c(c1)C(C=C[C+:20]2Br)Br.c1ccc2c(c1)C(C=C[C+]2Br)Br.[Br-:10].[Br-]

OrbPairId : 859789, Prediction : 31.814927

OPReactantPairId: 3558, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3327, Prediction : 14.396148

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

OrbPairId : 6885026, Prediction : 14.596363
CC(C)(C[C:20]#[N:21])[O-:10].CC(C)(CC#N)[O-].O.O

OrbPairId : 6884923, Prediction : 14.478337

OPReactantPairId: 2886, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].CCC1CCC(C1[O-:10])C.CCC1CCC(C1[O-])C.O

OrbPairId : 2163, Prediction : 12.771041

Neg data
[H:21][C:20]1(C(CCC1CC)C)[O-:10].CCC1CCC(C1[O-])C.O.O

OrbPairId : 4268904, Prediction : 13.692060

OPReactantPairId: 1473, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:20]1(C([Br+:21]1)Br)Br.CC1(C([Br+]1)Br)Br.[Br-:10].[Br-]

OrbPairId : 607, Prediction : 18.548131

Neg data
[H:20][C:21]1([C:22]([Br+:23]1)(C)Br)Br.CC1(C([Br+]1)Br)Br.[Br-:10].[Br-]

OrbPairId : 58794, Prediction : 18.687240

OPReactantPairId: 2017, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1193, Prediction : 28.178978

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

OrbPairId : 1429311, Prediction : 34.413988
CC[O:10][C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.O.O

OrbPairId : 1349360, Prediction : 30.474424

OPReactantPairId: 1975, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C([OH+:21]1)C)C.CCC1(C([OH+]1)C)C.[OH2:10].O

OrbPairId : 1149, Prediction : 25.162110

Neg data
[H:20][O+:21]1C(C1(C)CC)C.CCC1(C([OH+]1)C)C.[OH2:10].O

OrbPairId : 1402971, Prediction : 25.766030

OPReactantPairId: 1388, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CCC(C)[C+:20](C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 516, Prediction : 25.976561

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

OrbPairId : 4981, Prediction : 30.597706
[H:20][CH2:21][C+:22](CC)C(C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 4954, Prediction : 26.951065
[H:20][C:21](C)(CC)[C+:22](C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 4922, Prediction : 35.205892

OPReactantPairId: 1943, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1112, Prediction : 10.490333

Neg data
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 1183475, Prediction : 11.187132
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 1183401, Prediction : 12.088160
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 1183331, Prediction : 25.540692

OPReactantPairId: 1900, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1067, Prediction : 18.766754

Neg data
[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1037676, Prediction : 21.516696

OPReactantPairId: 1512, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cc(cc2)C(=O)C)Br.CC(=O)c1ccc2c(c1)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 653, Prediction : 27.834621

Neg data
CC(=O)c1ccc2c(c1)C([CH+:20]C=C2)Br.CC(=O)c1ccc2c(c1)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 1658714, Prediction : 30.646200

OPReactantPairId: 2894, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2172, Prediction : 13.246613

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

OrbPairId : 4168278, Prediction : 14.022562

OPReactantPairId: 1738, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 893, Prediction : 10.413996

Neg data
[H:20][CH2:21][C:22](=[OH+:23])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 623653, Prediction : 11.132981
C[C:20](=[OH+:21])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 623596, Prediction : 25.916488

OPReactantPairId: 1676, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2783, Prediction : 12.711488

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

OrbPairId : 479257, Prediction : 15.110277
C[C:20](=[OH+:21])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 478664, Prediction : 24.674347
C[C:20](=[OH+:21])[OH:10].CC(=[OH+])O.O.O

OrbPairId : 470663, Prediction : 17.808044

OPReactantPairId: 3299, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH+:21]C(C(Cc1ccccc1)NC(=O)C)(O)OCC.CCOC(C(Cc1ccccc1)NC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 3038, Prediction : 28.840533

Neg data
CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH2+:21])O.CCOC(C(Cc1ccccc1)NC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 7395619, Prediction : 29.009900
CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH2+:21])[OH:10].CCOC(C(Cc1ccccc1)NC(=O)C)([OH2+])O.O.O

OrbPairId : 7102025, Prediction : 37.386113
CC[O:10][C:20](C(Cc1ccccc1)NC(=O)C)([OH2+:21])O.CCOC(C(Cc1ccccc1)NC(=O)C)([OH2+])O.O.O

OrbPairId : 5773997, Prediction : 34.010334

OPReactantPairId: 1894, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2808, Prediction : 26.870777

Neg data
CCN[C:20](C)([OH2+:21])[OH:10].CCNC(C)([OH2+])O.O.O

OrbPairId : 1135105, Prediction : 33.742838
CC[NH:10][C:20](C)([OH2+:21])O.CCNC(C)([OH2+])O.O.O

OrbPairId : 1069668, Prediction : 31.550143

OPReactantPairId: 3644, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].C1CCC2(CC(=O)CCC2C1)[O-:10].C1CCC2(CC(=O)CCC2C1)[O-].O

OrbPairId : 3427, Prediction : 16.002412

Neg data
C1CCC2(C[C:20](=[O:21])CCC2C1)[O-:10].C1CCC2(CC(=O)CCC2C1)[O-].O.O

OrbPairId : 7529070, Prediction : 16.789873

OPReactantPairId: 2020, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

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

OrbPairId : 2849, Prediction : 12.977277

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

OrbPairId : 1376801, Prediction : 18.632109
[H:20][O:21]C(=[OH+])CC(=O)C.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1325532, Prediction : 15.347640
[H:20][CH:21](C(=O)C)[C:22](=[OH+:23])O.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1325101, Prediction : 13.033455
CC(=O)C[C:20](=[OH+:21])O.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1325045, Prediction : 24.852419

OPReactantPairId: 1857, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2910, Prediction : 26.857209

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

OrbPairId : 953967, Prediction : 34.578016
CC[C:20]([NH2:10])([OH2+:21])O.CCC(N)([OH2+])O.O.O

OrbPairId : 932627, Prediction : 32.594104

OPReactantPairId: 2050, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C[OH+:21]1)C.CCC1(C[OH+]1)C.[OH2:10].O

OrbPairId : 1233, Prediction : 25.344242

Neg data
[H:20][O+:21]1CC1(C)CC.CCC1(C[OH+]1)C.[OH2:10].O

OrbPairId : 1532164, Prediction : 25.573454

OPReactantPairId: 1885, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CCCN[C:20](=[OH+:21])c1ccccc1C(=O)O.CCCNC(=[OH+])c1ccccc1C(=O)O.[OH2:10].O

OrbPairId : 2927, Prediction : 23.909982

Neg data
CCC[NH:10][C:20](=[OH+:21])c1ccccc1C(=O)O.CCCNC(=[OH+])c1ccccc1C(=O)O.O.O

OrbPairId : 1335706, Prediction : 26.630534

OPReactantPairId: 2735, ReactionConditionsId: 7

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 1996, Prediction : 28.637280

Neg data
[H:20][CH:21]([c:22]1[cH:23]cccc1)C(=O)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 4477688, Prediction : 28.786159
[H:20][CH:21](c1ccccc1)[C:22](=[O:23])C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=O)Cc1ccccc1

OrbPairId : 4476138, Prediction : 29.700526

OPReactantPairId: 1760, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2870, Prediction : 12.909096

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

OrbPairId : 8896396, Prediction : 15.042873
C(CCO)C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 8896246, Prediction : 24.316517
C(CC[OH:10])C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.O.O

OrbPairId : 8861979, Prediction : 18.209376

OPReactantPairId: 3313, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 3057, Prediction : 27.036865

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

OrbPairId : 7006923, Prediction : 33.834279
C[C:20]([NH:10]C(Cc1ccccc1)C(=O)O)([OH2+:21])O.CC(NC(Cc1ccccc1)C(=O)O)([OH2+])O.O.O

OrbPairId : 5859827, Prediction : 31.903685

OPReactantPairId: 1860, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2918, Prediction : 12.785365

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

OrbPairId : 943155, Prediction : 17.975070
[H:20][O:21]C(=[OH+])CC.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 897516, Prediction : 15.173052
CC[C:20](=[OH+:21])O.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 896707, Prediction : 24.306591

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 873, Prediction : 21.147289

Neg data
CCN(CC)[C:22](=[OH+:23])[CH:21]=[CH2:20].CCN(CC)C(=[OH+])C=C.[OH2:10].O

OrbPairId : 676460, Prediction : 21.367510

OPReactantPairId: 2035, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH+:21]C12CCCCC1CCCN2.C1CCC2(C(C1)CCCN2)[OH2+].[OH2:10].O

OrbPairId : 2839, Prediction : 25.383779

Neg data
C1CC[C:20]2(C(C1)CCC[NH:10]2)[OH2+:21].C1CCC2(C(C1)CCCN2)[OH2+].O.O

OrbPairId : 1974035, Prediction : 29.161681

OPReactantPairId: 1738, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2802, Prediction : 11.132686

Neg data
[H:20][CH2:21][C:22](=[OH+:23])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 624503, Prediction : 11.981572
C[C:20](=[OH+:21])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 624441, Prediction : 26.325601

OPReactantPairId: 2357, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2.CCOC(c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2

OrbPairId : 1574, Prediction : 38.192678

Neg data
CC[O:21][C:20](c1ccccc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2.CCOC(c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2

OrbPairId : 4402866, Prediction : 38.443897

OPReactantPairId: 1540, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:22]=[CH:23][C+:24](c2c1cccc2)OC)Br.CO[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 686, Prediction : 24.283282

Neg data
CO[C+:20]1C=CC(c2c1cccc2)Br.CO[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1434428, Prediction : 28.643118

OPReactantPairId: 3276, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][OH+:21]C(CNC(=O)C)(O)OCC.CCOC(CNC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 3012, Prediction : 28.678289

Neg data
CCO[C:20](CNC(=O)C)([OH2+:21])O.CCOC(CNC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 5735896, Prediction : 29.606997
CCO[C:20](CNC(=O)C)([OH2+:21])[OH:10].CCOC(CNC(=O)C)([OH2+])O.O.O

OrbPairId : 5687227, Prediction : 36.688476
CC[O:10][C:20](CNC(=O)C)([OH2+:21])O.CCOC(CNC(=O)C)([OH2+])O.O.O

OrbPairId : 5520501, Prediction : 33.240253

OPReactantPairId: 1904, ReactionConditionsId: 8

NumPos: 2, numNeg: 1

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

OrbPairId : 1993, Prediction : 24.545434
[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 1990, Prediction : 9.923519

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

OrbPairId : 1060996, Prediction : 11.643472

OPReactantPairId: 3295, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
[H:20][O+:21]=C(C(Cc1ccccc1)(C(=O)OCC)NC(=O)C)O.CCOC(=O)C(Cc1ccccc1)(C(=[OH+])O)NC(=O)C.[OH2:10].O

OrbPairId : 3033, Prediction : 12.786837

Neg data
CCOC(=O)C(Cc1ccccc1)([C:20](=[OH+:21])O)[NH:10]C(=O)C.CCOC(=O)C(Cc1ccccc1)(C(=[OH+])O)NC(=O)C.O.O

OrbPairId : 7345652, Prediction : 16.535369
CCOC(=O)C(Cc1ccccc1)([C:20](=[OH+:21])O)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(=[OH+])O)NC(=O)C.[OH2:10].O

OrbPairId : 5628206, Prediction : 21.936993

OPReactantPairId: 2734, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 1994, Prediction : 28.351023

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

OrbPairId : 3653788, Prediction : 31.045947

OPReactantPairId: 2425, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2253, Prediction : 18.295753

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

OrbPairId : 2475532, Prediction : 21.445548
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2475491, Prediction : 22.480951
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)Cl.CC(=O)Cl

OrbPairId : 2475044, Prediction : 18.454062

OPReactantPairId: 1548, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCC1([C:20]([Br+:21]1)(C)CC)C.CCC1(C([Br+]1)(C)CC)C.[Br-:10].[Br-]

OrbPairId : 695, Prediction : 14.280175

Neg data
[H:20][CH:21](C)[C:22]1(C([Br+:23]1)(C)CC)C.CCC1(C([Br+]1)(C)CC)C.[Br-:10].[Br-]

OrbPairId : 173764, Prediction : 18.016173

OPReactantPairId: 1681, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C[C+:20](C)C1CCCCC1(C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 834, Prediction : 26.464189

Neg data
[H:20][C:21]1(CCCCC1(C)C)[C+:22](C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 474162, Prediction : 37.502130
[H:20][CH2:21][C+:22](C)C1CCCCC1(C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 473989, Prediction : 26.989925

OPReactantPairId: 2076, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data
[H:20][O+:21]=C1CCC(CC1)C(c2ccccc2)(c3ccccc3)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.[OH2:10].O

OrbPairId : 1262, Prediction : 11.077728

Neg data
c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](=[OH+:21])CC3)O.O.O

OrbPairId : 5841120, Prediction : 14.985778
c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](=[OH+:21])CC3)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.O.O

OrbPairId : 5841012, Prediction : 20.601206
c1c[cH:10][c:11](cc1)C(c2ccccc2)(C3CC[C:20](=[OH+:21])CC3)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.O.O

OrbPairId : 3755088, Prediction : 15.855307
[H:20][CH:21]1CC(CC[C:22]1=[OH+:23])C(c2ccccc2)(c3ccccc3)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.[OH2:10].O

OrbPairId : 1510995, Prediction : 11.122214
c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](=[OH+:21])CC3)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.[OH2:10].O

OrbPairId : 1510794, Prediction : 25.051636

OPReactantPairId: 2396, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1617, Prediction : 33.064317

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

OrbPairId : 2457274, Prediction : 33.363772

OPReactantPairId: 3674, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CC(=O)C1CCCC1(C)[O-:10].CC(=O)C1CCCC1(C)[O-].O

OrbPairId : 3461, Prediction : 15.140827

Neg data
[H:20][CH2:21][C:22](=[O:23])C1CCCC1(C)[O-:10].CC(=O)C1CCCC1(C)[O-].O.O

OrbPairId : 7406534, Prediction : 15.398860
C[C:20](=[O:21])C1CCCC1(C)[O-:10].CC(=O)C1CCCC1(C)[O-].O.O

OrbPairId : 7406434, Prediction : 16.168344

OPReactantPairId: 3664, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3451, Prediction : 30.952899

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

OrbPairId : 7269098, Prediction : 31.270896

OPReactantPairId: 1962, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2851, Prediction : 27.719135

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

OrbPairId : 1237440, Prediction : 30.477441
CC[N:10](CC)[C:20](C)([OH2+:21])O.CCN(CC)C(C)([OH2+])O.O.O

OrbPairId : 1197467, Prediction : 28.645267

OPReactantPairId: 1708, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C1[CH2:20][OH+:21]1.C1C[OH+]1.[OH2:10].O

OrbPairId : 862, Prediction : 22.847723

Neg data
[H:20][O+:21]1CC1.C1C[OH+]1.[OH2:10].O

OrbPairId : 578644, Prediction : 23.912448

OPReactantPairId: 1890, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)O)O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 1057, Prediction : 15.508257

Neg data
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=O)O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 1968511, Prediction : 25.460947
[H:20][O:21][C:22](=[O:23])c1ccccc1C(=[OH+])O.c1ccc(c(c1)C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 1967651, Prediction : 18.385840
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=O)[OH:10].c1ccc(c(c1)C(=[OH+])O)C(=O)O.O.O

OrbPairId : 1665707, Prediction : 18.517046

OPReactantPairId: 3199, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
C[C+:20]=O.C[C+]=O.CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 2883, Prediction : 39.750461
C[C+:20]=O.C[C+]=O.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 2882, Prediction : 32.036554

Neg data
C[C+:20]=O.C[C+]=O.COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 5751573, Prediction : 34.384151
C[C+:20]=O.C[C+]=O.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 5614651, Prediction : 32.781457
C[C+:20]=O.C[C+]=O.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5451190, Prediction : 33.693349

OPReactantPairId: 3231, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2961, Prediction : 20.762800

Neg data
CC(NO)[O-:10].CC(NO)[O-].[NH3+:20][OH:21].[NH3+]O

OrbPairId : 5351143, Prediction : 21.328529

OPReactantPairId: 3500, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

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

OrbPairId : 3264, Prediction : 12.078872

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

OrbPairId : 6675076, Prediction : 16.636446
CC(C)([CH2:20][N+:21](=O)[O-])[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 6674611, Prediction : 17.775142
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6664745, Prediction : 21.232990
[H:20][CH:21](C(C)(C)[O-:10])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6664700, Prediction : 16.714514
[H:21][CH:20](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6663823, Prediction : 13.355261
CC(C)(C[N+](=O)[O-])[O-:10].CC(C)([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 6663718, Prediction : 14.041567
CC(C)([CH2:20][N+:21](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6663661, Prediction : 12.933939
C[C:21](C)([CH2:20][N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6663455, Prediction : 12.737787
C[C:20](C)([CH2:21][N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6662950, Prediction : 12.216531
[H:20][CH:21]([C:22]([CH3:23])(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6662693, Prediction : 17.595785
[H:20][CH:21]([C:22]([CH3:23])(C)[O-:10])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6662634, Prediction : 13.404111
[CH3:21][C:20](C)(C[N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6662421, Prediction : 15.445404

OPReactantPairId: 1657, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 810, Prediction : 27.906803

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

OrbPairId : 562485, Prediction : 36.046197
CC[NH:10][C:20](C=C)([OH2+:21])O.CCNC(C=C)([OH2+])O.O.O

OrbPairId : 455859, Prediction : 31.876848

OPReactantPairId: 3280, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOc1ccccc1.C=CCCOc1ccccc1.F

OrbPairId : 3016, Prediction : 6.397217

Neg data
[H:20][F:21].C=CCCOc1ccc[cH:11][cH:10]1.C=CCCOc1ccccc1.F

OrbPairId : 5891596, Prediction : 9.836423
[H:20][F:21].C=CCCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCOc1ccccc1.F

OrbPairId : 5819377, Prediction : 10.317335
[H:20][F:21].C=CCCOc1c[cH:11][cH:10]cc1.C=CCCOc1ccccc1.F

OrbPairId : 5811103, Prediction : 9.388509
[H:20][F:21].C=CCCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCOc1ccccc1.F

OrbPairId : 5736133, Prediction : 11.581552
[H:20][F:21].C=CCCO[c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5727400, Prediction : 11.833706
[H:20][F:21].C=CC[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5649093, Prediction : 7.204457
[H:20][F:21].C=CCC[O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5676155, Prediction : 17.637202
[CH2:20]=[CH:21]CC[O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F.F

OrbPairId : 5667066, Prediction : 7.186210

OPReactantPairId: 1887, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH+:21]C(c1ccccc1C(=O)O)(NCCC)O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.[OH2:10].O

OrbPairId : 1054, Prediction : 26.937268

Neg data
CCCN[C:20](c1ccccc1C(=O)O)([OH2+:21])[OH:10].CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 2758054, Prediction : 33.438545
CCC[NH:10][C:20](c1ccccc1C(=O)O)([OH2+:21])O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 1281414, Prediction : 31.250880

OPReactantPairId: 2069, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2828, Prediction : 26.846514

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

OrbPairId : 1544167, Prediction : 33.733189
C[C:20]([NH:10]C)([OH2+:21])O.CC(NC)([OH2+])O.O.O

OrbPairId : 1512845, Prediction : 30.918902

OPReactantPairId: 3212, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2932, Prediction : 28.528877

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

OrbPairId : 5343176, Prediction : 30.622888
CC[C:20]([OH2+:21])(O)[O:10]CC.CCC([OH2+])(O)OCC.O.O

OrbPairId : 5294453, Prediction : 34.911914
CC[C:20]([OH2+:21])([OH:10])OCC.CCC([OH2+])(O)OCC.O.O

OrbPairId : 5283232, Prediction : 38.232148

OPReactantPairId: 2207, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[Li:11][CH2:10]C=C.[Li]CC=C.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 1412, Prediction : 26.127130

Neg data
[Li:11][CH2:10]C=C.[Li]C[CH:21]=[CH2:20].CC1CO1.CC1CO1

OrbPairId : 1823662, Prediction : 28.046576

OPReactantPairId: 1957, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1ccc(c2)C(F)(F)F)Br.c1cc2c(cc1C(F)(F)F)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 1129, Prediction : 27.864018

Neg data
c1cc2c(cc1C(F)(F)F)C=C[CH+:20]C2Br.c1cc2c(cc1C(F)(F)F)C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 1162382, Prediction : 30.727663

OPReactantPairId: 1656, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 809, Prediction : 19.842475

Neg data
CCN[C:22](=[OH+:23])[CH:21]=[CH2:20].CCNC(=[OH+])C=C.[OH2:10].O

OrbPairId : 559362, Prediction : 21.412988

OPReactantPairId: 2084, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2888, Prediction : 26.831084

Neg data
CCO[C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].[OH2:10].O

OrbPairId : 1610667, Prediction : 30.298654
CC[O:10][C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].O.O

OrbPairId : 1541429, Prediction : 26.973631

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH:20]=[NH+:21]C.CC=[NH+]C.[OH2:10].O

OrbPairId : 1244, Prediction : 19.418556

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

OrbPairId : 1454394, Prediction : 19.557793

OPReactantPairId: 2587, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1833, Prediction : 15.606836

Neg data
CC[NH2+][C:20](C=C)([O-:10])[Cl:21].CC[NH2+]C(C=C)([O-])Cl.O.O

OrbPairId : 3204108, Prediction : 19.703667

OPReactantPairId: 2033, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2836, Prediction : 18.723561

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

OrbPairId : 8958183, Prediction : 19.734430

OPReactantPairId: 1423, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CCC1CC[C+:20](C1)C.CCC1CC[C+](C1)C.[Br-:10].[Br-]

OrbPairId : 552, Prediction : 27.501611

Neg data
[H:20][CH:21]1C(CC[C+:22]1C)CC.CCC1CC[C+](C1)C.[Br-:10].[Br-]

OrbPairId : 256438, Prediction : 33.705786
[H:20][CH:21]1CC(C[C+:22]1C)CC.CCC1CC[C+](C1)C.[Br-:10].[Br-]

OrbPairId : 256381, Prediction : 32.899205

OPReactantPairId: 1549, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]OC.CC[CH+]OC.[Br-:10].[Br-]

OrbPairId : 694, Prediction : 28.153250

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

OrbPairId : 173886, Prediction : 35.274313

OPReactantPairId: 3190, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[C+:20]=O.C[C+]=O.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 2865, Prediction : 36.650184

Neg data
C[C+:20]=O.C[C+]=O.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 5281934, Prediction : 39.330309

OPReactantPairId: 2719, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 1975, Prediction : 16.175478

Neg data
C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 3633677, Prediction : 16.253444

OPReactantPairId: 2067, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH+:21]C1(CCC(CC1)C(c2ccccc2)(c3ccccc3)O)OCCO.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)([OH2+])OCCO)O.[OH2:10].O

OrbPairId : 1252, Prediction : 26.749853

Neg data
c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](CC3)([OH2+:21])[O:10]CCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)([OH2+])OCCO)O.O.O

OrbPairId : 6749776, Prediction : 27.454799
c1ccc(cc1)C(c2ccccc2)(C3CC[C:20](CC3)([OH2+:21])OCCO)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(CC3)([OH2+])OCCO)O.[OH2:10].O

OrbPairId : 1507768, Prediction : 29.205614

OPReactantPairId: 1381, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 510, Prediction : 21.166937

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

OrbPairId : 94644, Prediction : 28.464184
[H:20][OH+:21][CH2:22][CH2:23]C(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 93816, Prediction : 22.049592

OPReactantPairId: 1808, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 969, Prediction : 12.339655

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

OrbPairId : 877847, Prediction : 14.509722
[H:20][O:21][C:22](=[O:23])CC(=[OH+])O.C(C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 877250, Prediction : 17.845286
C([C:20](=[OH+:21])O)C(=O)O.C(C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 876332, Prediction : 23.460455
C([C:20](=[OH+:21])O)[C:11](=[O:10])[OH:12].C(C(=[OH+])O)C(=O)O.O.O

OrbPairId : 854870, Prediction : 14.710582
C([C:20](=[OH+:21])O)C(=O)[OH:10].C(C(=[OH+])O)C(=O)O.O.O

OrbPairId : 850636, Prediction : 15.877930
C([C:20](=[OH+:21])O)C(=[O:10])O.C(C(=[OH+])O)C(=O)O.O.O

OrbPairId : 833119, Prediction : 12.506117

OPReactantPairId: 2871, ReactionConditionsId: 6

NumPos: 1, numNeg: 4

Pos data
[H:20][OH:21].C=CCC[O-:10].C=CCC[O-].O

OrbPairId : 2148, Prediction : 10.825977

Neg data
[H:20][CH:21]=CCC[O-:10].C=CCC[O-].O.O

OrbPairId : 4038256, Prediction : 11.432485
[H:23][CH:22](C[O-])[CH:21]=[CH2:20].C=CCC[O-:10].O.O

OrbPairId : 4037634, Prediction : 13.358767
[H:23][CH:22](C[O-:10])[CH:21]=[CH2:20].C=CCC[O-].O.O

OrbPairId : 4037565, Prediction : 12.376093
[CH2:20]=[CH:21]CC[O-:10].C=CCC[O-].O.O

OrbPairId : 4036033, Prediction : 13.904849

OPReactantPairId: 3544, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 3311, Prediction : 17.507399

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

OrbPairId : 7151840, Prediction : 17.722196
CC=CC(C)(C([CH:21]=[CH2:20])C(=O)C)[O-:10].CC=CC(C)(C(C=C)C(=O)C)[O-].O.O

OrbPairId : 7149525, Prediction : 18.574515
[H:20][CH:21]=[C:22]([H:23])C(C(=O)C)C(C)(C=CC)[O-].CC=CC(C)(C(C=C)C(=O)C)[O-:10].O.O

OrbPairId : 7149468, Prediction : 17.572099

OPReactantPairId: 1857, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1023, Prediction : 26.394864

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

OrbPairId : 964004, Prediction : 34.283096
CC[C:20]([NH2:10])([OH2+:21])O.CCC(N)([OH2+])O.O.O

OrbPairId : 941096, Prediction : 32.199424

OPReactantPairId: 2605, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1851, Prediction : 20.526005

Neg data
[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3306150, Prediction : 20.804439

OPReactantPairId: 1983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([OH+:21]1)(C)C.CC1C([OH+]1)(C)C.[OH2:10].O

OrbPairId : 1157, Prediction : 25.032841

Neg data
[H:20][O+:21]1C(C1(C)C)C.CC1C([OH+]1)(C)C.[OH2:10].O

OrbPairId : 1322782, Prediction : 25.725294

OPReactantPairId: 1391, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC1CCCC([C+:20]1C)(C)C.CC1CCCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 520, Prediction : 25.372957

Neg data
[H:20][CH2:21][C+:22]1C(CCCC1(C)C)C.CC1CCCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 389050, Prediction : 26.887464
[H:20][C:21]1(CCCC([C+:22]1C)(C)C)C.CC1CCCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 388964, Prediction : 35.388301

OPReactantPairId: 1971, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

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

OrbPairId : 1145, Prediction : 12.184760

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

OrbPairId : 1244561, Prediction : 16.824610
[H:20][O:21]C(=[OH+])CCO.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1199258, Prediction : 14.381096
[H:20][O:21]CCC(=[OH+])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1199142, Prediction : 14.109341
[H:20][CH:21](CO)[C:22](=[OH+:23])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1198442, Prediction : 15.136108
C(CO)[C:20](=[OH+:21])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1198371, Prediction : 23.857911

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C1[CH2:20][OH+:21]1.C1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 787, Prediction : 23.980328

Neg data
[H:20][O+:21]1CC1.C1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 377901, Prediction : 28.203332

OPReactantPairId: 1478, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([c:5]2cccc[c:6]2C=C[C+:22]1Br)Br.c1ccc2c(c1)C=C[C+](C2Br)Br.[Br-:10].[Br-]

OrbPairId : 612, Prediction : 27.195535

Neg data
c1ccc2c(c1)C=C[C+:21](C2Br)[Br:20].c1ccc2c(c1)C=C[C+](C2Br)Br.[Br-:10].[Br-]

OrbPairId : 9033, Prediction : 32.928463

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].CC(=O)CC(c1ccccc1)[O-:10].CC(=O)CC(c1ccccc1)[O-].O

OrbPairId : 3350, Prediction : 13.671902

Neg data
C[C:20](=[O:21])CC(c1ccccc1)[O-:10].CC(=O)CC(c1ccccc1)[O-].O.O

OrbPairId : 7431752, Prediction : 13.981644

OPReactantPairId: 2016, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1192, Prediction : 12.190894

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

OrbPairId : 1442652, Prediction : 14.397853
C(C[C:20](=[OH+:21])O)C#N.C(CC(=[OH+])O)C#N.[OH2:10].O

OrbPairId : 1441614, Prediction : 23.840086

OPReactantPairId: 3541, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CC(C1CCCC1=O)[O-:10].CC(C1CCCC1=O)[O-].O

OrbPairId : 3308, Prediction : 13.654811

Neg data
[H:20][CH:21]1CCC([C:22]1=[O:23])C(C)[O-:10].CC(C1CCCC1=O)[O-].O.O

OrbPairId : 6965309, Prediction : 16.084391
CC(C1CCC[C:20]1=[O:21])[O-:10].CC(C1CCCC1=O)[O-].O.O

OrbPairId : 6965198, Prediction : 15.754270

OPReactantPairId: 2679, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10].CC[O-].CC(=O)c1ccccc1Cl

OrbPairId : 1934, Prediction : 14.543887

Neg data
CC[O-:10].CC[O-].C[C:20](=[O:21])c1ccccc1Cl.CC(=O)c1ccccc1Cl

OrbPairId : 3468343, Prediction : 16.572217

OPReactantPairId: 2289, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][NH+:21](CC)C(C)([O-])Cl.CC[NH2+]C(C)([O-])Cl.[OH2:10].O

OrbPairId : 1499, Prediction : 14.383707

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

OrbPairId : 2050602, Prediction : 17.336276

OPReactantPairId: 1924, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1090, Prediction : 26.344417

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

OrbPairId : 1109244, Prediction : 33.379383
C[C:20]([NH2:10])([OH2+:21])O.CC(N)([OH2+])O.O.O

OrbPairId : 1102563, Prediction : 31.281420

OPReactantPairId: 2020, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1196, Prediction : 12.285772

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

OrbPairId : 1333074, Prediction : 14.466744
CC(=O)C[C:20](=[OH+:21])O.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1332202, Prediction : 24.404897

OPReactantPairId: 1676, ReactionConditionsId: 8

NumPos: 2, numNeg: 2

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

OrbPairId : 1984, Prediction : 23.810355
[H:20][CH2:21][C:22](=[OH+:23])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 1982, Prediction : 5.473512

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

OrbPairId : 480965, Prediction : 13.380318
[H:20][O:21][C:22](=[OH+:23])C.CC(=[OH+])O.[OH2:10].O

OrbPairId : 480509, Prediction : 18.618399

OPReactantPairId: 1642, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2660, Prediction : 18.944088
c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2664, Prediction : 20.089836

Neg data
c1ccc2[cH:10][c:11](ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1063455, Prediction : 19.037225
[cH:12]1[cH:11][cH:10]c2cc(ccc2[cH:13]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 433606, Prediction : 19.086217

OPReactantPairId: 1792, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2795, Prediction : 13.101893

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

OrbPairId : 719521, Prediction : 13.761410
CCOC(=O)C[C:20](=[OH+:21])O.CCOC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 719482, Prediction : 22.471101

OPReactantPairId: 1956, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cc(cc2)C(F)(F)F)Br.c1cc2c(cc1C(F)(F)F)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 1128, Prediction : 27.873240

Neg data
c1cc2c(cc1C(F)(F)F)C([CH+:20]C=C2)Br.c1cc2c(cc1C(F)(F)F)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 1161829, Prediction : 30.727663

OPReactantPairId: 1428, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CO[CH+:20]Cc1ccccc1.CO[CH+]Cc1ccccc1.[Br-:10].[Br-]

OrbPairId : 557, Prediction : 29.462982

Neg data
[H:20][CH:21]([CH+:22]OC)c1ccccc1.CO[CH+]Cc1ccccc1.[Br-:10].[Br-]

OrbPairId : 561927, Prediction : 34.567476

OPReactantPairId: 1926, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1094, Prediction : 13.787786

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

OrbPairId : 1094921, Prediction : 24.444068

OPReactantPairId: 3311, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCc1ccccc1.C=CCCCc1ccccc1.F

OrbPairId : 3053, Prediction : 6.448578

Neg data
[H:20][F:21].C=CCCCc1ccc[cH:11][cH:10]1.C=CCCCc1ccccc1.F

OrbPairId : 6136682, Prediction : 9.675949
[H:20][F:21].C=CCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCc1ccccc1.F

OrbPairId : 6045214, Prediction : 10.222619
[H:20][F:21].C=CCCCc1c[cH:11][cH:10]cc1.C=CCCCc1ccccc1.F

OrbPairId : 6034748, Prediction : 9.514023
[H:20][F:21].C=CCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCc1ccccc1.F

OrbPairId : 5947215, Prediction : 12.356519
[H:20][F:21].C=CCCC[c:11]1[cH:10]cccc1.C=CCCCc1ccccc1.F

OrbPairId : 5937822, Prediction : 11.653524
[H:20][F:21].C=CC[CH2:13][CH2:12][c:11]1[cH:10]cccc1.C=CCCCc1ccccc1.F

OrbPairId : 5853287, Prediction : 6.640987

OPReactantPairId: 1539, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2672, Prediction : 19.867567
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2673, Prediction : 22.877531

Neg data
COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1002843, Prediction : 21.240507
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 516941, Prediction : 19.958219

OPReactantPairId: 3344, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.F

OrbPairId : 3093, Prediction : 10.401328

Neg data
[H:20][F:21].C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1.F

OrbPairId : 6060079, Prediction : 11.091850

OPReactantPairId: 3511, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3273, Prediction : 13.494136

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

OrbPairId : 6748155, Prediction : 15.239962

OPReactantPairId: 2750, ReactionConditionsId: 8

NumPos: 1, numNeg: 4

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

OrbPairId : 2013, Prediction : 11.822770

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

OrbPairId : 3690070, Prediction : 17.092215
[H:20][CH:21](C)[C:22](=[OH+:23])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690044, Prediction : 16.406468
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690016, Prediction : 28.912824
CCC(=[OH+])[CH2:20][Br:21].CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690205, Prediction : 17.684475

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)O)Br.C1=C[C+](C=CC1Br)O.[Br-:10].[Br-]

OrbPairId : 622, Prediction : 31.749117

Neg data
[H:20][O:21][C+:22]1C=CC(C=C1)Br.C1=C[C+](C=CC1Br)O.[Br-:10].[Br-]

OrbPairId : 15275, Prediction : 32.716935

OPReactantPairId: 1887, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
[H:20][OH+:21]C(c1ccccc1C(=O)O)(NCCC)O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.[OH2:10].O

OrbPairId : 2930, Prediction : 27.466008

Neg data
CCCN[C:20](c1ccccc1C(=O)O)([OH2+:21])[OH:10].CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 2756566, Prediction : 33.764088
CCC[NH:10][C:20](c1ccccc1C(=O)O)([OH2+:21])O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 1285060, Prediction : 31.699016

OPReactantPairId: 3307, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][F:21].[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1.F

OrbPairId : 3049, Prediction : 9.317749

Neg data
[H:20][F:21].C=Cc1c[cH:13][cH:12][cH:11][cH:10]1.C=Cc1ccccc1.F

OrbPairId : 5829923, Prediction : 9.555329
[H:20][F:21].C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1.F

OrbPairId : 5824578, Prediction : 9.500406
[H:20][F:21].C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1.F

OrbPairId : 5775448, Prediction : 11.572535
[H:20][F:21].C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1.F

OrbPairId : 5770089, Prediction : 10.240480

OPReactantPairId: 2191, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].CBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2393, Prediction : 34.903624

Neg data
[CH3:20][Br:21].CBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 1720094, Prediction : 36.405792

OPReactantPairId: 2012, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1188, Prediction : 12.276310

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

OrbPairId : 1316962, Prediction : 24.565495

OPReactantPairId: 2037, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[NH+:23]=[CH:22][CH:21]=[CH2:20].C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1219, Prediction : 20.514971

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

OrbPairId : 1458267, Prediction : 21.018157

OPReactantPairId: 2505, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][NH+:21](C)C(CCC(=O)N(C)C)([O-])OCC.CCOC(CCC(=O)N(C)C)([NH2+]C)[O-].[OH2:10].O

OrbPairId : 1742, Prediction : 14.374826

Neg data
CCO[C:20](CCC(=O)N(C)C)([NH2+:21]C)[O-:10].CCOC(CCC(=O)N(C)C)([NH2+]C)[O-].O.O

OrbPairId : 3270731, Prediction : 22.780187
CC[O:21][C:20](CCC(=O)N(C)C)([NH2+]C)[O-:10].CCOC(CCC(=O)N(C)C)([NH2+]C)[O-].O.O

OrbPairId : 3269728, Prediction : 18.979836

OPReactantPairId: 2239, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1445, Prediction : 14.282930

Neg data
CC(=O)O[C:20](CCC=O)([NH2+:21]C)[O-:10].CC(=O)OC(CCC=O)([NH2+]C)[O-].O.O

OrbPairId : 2204905, Prediction : 14.981740

OPReactantPairId: 1989, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][O+:21]=C(CC)c1ccccc1.CCC(=[OH+])c1ccccc1.[OH2:10].O

OrbPairId : 1165, Prediction : 13.775180

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

OrbPairId : 1936058, Prediction : 26.351755
CC[C:20](=[OH+:21])[c:11]1[cH:10]cccc1.CCC(=[OH+])c1ccccc1.O.O

OrbPairId : 1507585, Prediction : 15.068831

OPReactantPairId: 1379, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH:20]1C[OH+:21]1.CC1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 507, Prediction : 26.017251

Neg data
[H:20][O+:21]1CC1C.CC1C[OH+]1.[Br-:10].[Br-]

OrbPairId : 57076, Prediction : 28.199612

OPReactantPairId: 3599, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-:10].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-].O

OrbPairId : 3376, Prediction : 16.073026

Neg data
[H:20][C:21](C)(C)[C:22](=[O:23])C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-:10].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-].O.O

OrbPairId : 8343252, Prediction : 17.451183
CC(C)[C:20](=[O:21])C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-:10].CC(C)C(=O)C(c1ccccc1)C(Cc2ccccc2)(C(C)C)[O-].O.O

OrbPairId : 8343235, Prediction : 16.545886

OPReactantPairId: 2483, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1716, Prediction : 17.760183

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

OrbPairId : 2718586, Prediction : 18.300498

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1468, Prediction : 27.170541

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

OrbPairId : 1929805, Prediction : 28.612530
C[C:20]([OH2+:21])([OH:10])Cl.CC([OH2+])(O)Cl.O.O

OrbPairId : 1929463, Prediction : 34.651264

OPReactantPairId: 1479, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 613, Prediction : 17.166914

Neg data
CC1(CCCC1)[CH:21]2C[Br+:20]2.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 336655, Prediction : 17.211815
[H:20][C:21]1([CH2:22][Br+:23]1)C2(CCCC2)C.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 336267, Prediction : 19.525309
[H:20][CH:21]1[CH:22]([Br+:23]1)C2(CCCC2)C.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 335779, Prediction : 18.914761

OPReactantPairId: 1883, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)NCCC)O.CCCNC(=O)c1ccccc1C(=[OH+])O.[OH2:10].O

OrbPairId : 1050, Prediction : 15.610782

Neg data
CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.[OH2:10].O

OrbPairId : 2818459, Prediction : 25.508949
CCC[NH:10]C(=O)c1ccccc1C(=[OH+])O.CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.O.O

OrbPairId : 1309819, Prediction : 19.885951
CCC[NH:10]C(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.O.O

OrbPairId : 1309680, Prediction : 25.235177

OPReactantPairId: 3281, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 3017, Prediction : 13.028811

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

OrbPairId : 5656252, Prediction : 24.441320

OPReactantPairId: 2875, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 2152, Prediction : 18.301916

Neg data
CC1(CCCC1)C2[CH2:20][Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 4132650, Prediction : 20.817278

OPReactantPairId: 2425, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1652, Prediction : 17.027123

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

OrbPairId : 2487108, Prediction : 20.552559
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2487027, Prediction : 21.037088
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)Cl.CC(=O)Cl

OrbPairId : 2486131, Prediction : 18.109946

OPReactantPairId: 3580, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3354, Prediction : 13.024791

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

OrbPairId : 6947949, Prediction : 13.640502

OPReactantPairId: 2542, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1781, Prediction : 24.396880

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

OrbPairId : 3027729, Prediction : 25.305498

OPReactantPairId: 2868, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH:20]1C[Br+:21]1.CC1C[Br+]1.[OH2:10].O

OrbPairId : 2145, Prediction : 21.678315

Neg data
CC1[CH2:20][Br+:21]1.CC1C[Br+]1.[OH2:10].O

OrbPairId : 4009326, Prediction : 21.715145

OPReactantPairId: 1525, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)OCC)Br.CCO[C+]1C=CC(C=C1)Br.[Br-:10].[Br-]

OrbPairId : 669, Prediction : 31.604052

Neg data
[H:20][C:21]1=CC(C=C[C+:22]1OCC)Br.CCO[C+]1C=CC(C=C1)Br.[Br-:10].[Br-]

OrbPairId : 86178, Prediction : 32.496917

OPReactantPairId: 1720, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 877, Prediction : 28.779564

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

OrbPairId : 676453, Prediction : 32.711933
CC[N:10](CC)[C:20](C=C)([OH2+:21])O.CCN(CC)C(C=C)([OH2+])O.O.O

OrbPairId : 608313, Prediction : 29.004312

OPReactantPairId: 2060, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH:20]=[NH+:21]C.CC=[NH+]C.[OH2:10].O

OrbPairId : 2878, Prediction : 19.844637

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

OrbPairId : 1447466, Prediction : 20.246816

OPReactantPairId: 1915, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 1083, Prediction : 19.389925

Neg data
[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 1078641, Prediction : 25.081058

OPReactantPairId: 1427, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 556, Prediction : 19.836188

Neg data
[H:20][Br:21].COC=Cc1ccc[cH:11][cH:10]1.COC=Cc1ccccc1.Br

OrbPairId : 519915, Prediction : 21.204634
[H:20][Br:21].COC=Cc1c[cH:13][cH:12][cH:11][cH:10]1.COC=Cc1ccccc1.Br

OrbPairId : 416846, Prediction : 20.975884
[H:20][Br:21].COC=Cc1c[cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 405151, Prediction : 22.209460
[H:20][Br:21].COC=C[c:13]1[cH:12][cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 306452, Prediction : 23.718863
[H:20][Br:21].COC=C[c:11]1[cH:10]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 295227, Prediction : 22.723931
[H:20][Br:21].CO[CH:10]=[CH:11][c:12]1[cH:13]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 272569, Prediction : 23.331110
[H:20][Br:21].CO[CH:10]=[CH:11]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 136134, Prediction : 26.452169
[H:20][Br:21].CO[CH:13]=[CH:12][c:11]1[cH:10]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 171192, Prediction : 22.650637
[H:20][Br:21].C[O:10]C=Cc1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 99222, Prediction : 22.498889
[H:20][Br:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 111948, Prediction : 25.156226

OPReactantPairId: 1374, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]1(C[OH+:21]1)C.CCC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 503, Prediction : 27.324586

Neg data
[H:20][O+:21]1CC1(C)CC.CCC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 7608, Prediction : 28.262222

OPReactantPairId: 1687, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 840, Prediction : 15.389446

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

OrbPairId : 511905, Prediction : 18.093852

OPReactantPairId: 1502, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[C:20]1(C([Br+:21]1)C)C.CCC1(C([Br+]1)C)C.[Br-:10].[Br-]

OrbPairId : 640, Prediction : 16.333907

Neg data
[H:20][C:21]1([C:22]([Br+:23]1)(C)CC)C.CCC1(C([Br+]1)C)C.[Br-:10].[Br-]

OrbPairId : 15058, Prediction : 17.760343
[H:20][CH:21](C)[C:22]1(C([Br+:23]1)C)C.CCC1(C([Br+]1)C)C.[Br-:10].[Br-]

OrbPairId : 14956, Prediction : 18.126914

OPReactantPairId: 3047, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2557, Prediction : 20.682771

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

OrbPairId : 4590480, Prediction : 21.755785

OPReactantPairId: 1760, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 917, Prediction : 12.217189

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

OrbPairId : 913271, Prediction : 14.443274
[H:20][O:21]CCCCC(=[OH+])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 913058, Prediction : 14.166599
C(CCO)C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 911979, Prediction : 23.880273
C(CC[OH:10])C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.O.O

OrbPairId : 736771, Prediction : 17.760404

OPReactantPairId: 3659, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].CC1C(=O)CCC2(C1(CCCC2)[O-:10])C.CC1C(=O)CCC2(C1(CCCC2)[O-])C.O

OrbPairId : 3443, Prediction : 16.574978

Neg data
CC1[C:20](=[O:21])CCC2(C1(CCCC2)[O-:10])C.CC1C(=O)CCC2(C1(CCCC2)[O-])C.O.O

OrbPairId : 7639589, Prediction : 16.764731

OPReactantPairId: 3516, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3278, Prediction : 13.761139

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

OrbPairId : 6807386, Prediction : 15.509910

OPReactantPairId: 2035, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH+:21]C12CCCCC1CCCN2.C1CCC2(C(C1)CCCN2)[OH2+].[OH2:10].O

OrbPairId : 1217, Prediction : 24.889273

Neg data
C1CC[C:20]2(C(C1)CCC[NH:10]2)[OH2+:21].C1CCC2(C(C1)CCCN2)[OH2+].O.O

OrbPairId : 1973153, Prediction : 28.503348

OPReactantPairId: 1642, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 794, Prediction : 18.039497
c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 796, Prediction : 19.194922

Neg data
c1ccc2[cH:10][c:11](ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1018784, Prediction : 18.120327
[cH:12]1[cH:11][cH:10]c2cc(ccc2[cH:13]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 422254, Prediction : 18.203658

OPReactantPairId: 1477, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
c1ccc(cc1)[CH:20]2C[Br+:21]2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 611, Prediction : 16.148462

Neg data
[H:20][CH:21]1C([Br+]1)c2ccccc2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 1002357, Prediction : 19.438714
c1ccc(cc1)C2[CH2:21][Br+:20]2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 994234, Prediction : 17.463410
c1ccc(cc1)[CH:21]2C[Br+:20]2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 993741, Prediction : 18.642935
[H:20][CH:21]1[CH:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 992234, Prediction : 20.000211
[cH:10]1[cH:11][cH:12][c:13](cc1)C2[CH2:20][Br+:21]2.c1ccc(cc1)C2C[Br+]2.[Br-].[Br-]

OrbPairId : 340035, Prediction : 17.983628
c1c[cH:10][c:11](cc1)C2[CH2:20][Br+:21]2.c1ccc(cc1)C2C[Br+]2.[Br-].[Br-]

OrbPairId : 320277, Prediction : 17.371259
c1c[cH:13][c:12]([cH:11][cH:10]1)C2C[Br+]2.c1ccc(cc1)C2[CH2:20][Br+:21]2.[Br-].[Br-]

OrbPairId : 301119, Prediction : 17.907247

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COc1ccccc1.C=CCOc1ccccc1.F

OrbPairId : 2989, Prediction : 6.103544

Neg data
[H:20][F:21].C=CCOc1ccc[cH:11][cH:10]1.C=CCOc1ccccc1.F

OrbPairId : 5667053, Prediction : 9.833622
[H:20][F:21].C=CCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCOc1ccccc1.F

OrbPairId : 5602917, Prediction : 10.314438
[H:20][F:21].C=CCOc1c[cH:11][cH:10]cc1.C=CCOc1ccccc1.F

OrbPairId : 5595801, Prediction : 9.388497
[H:20][F:21].C=CCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCOc1ccccc1.F

OrbPairId : 5532134, Prediction : 11.582490
[H:20][F:21].C=CCO[c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5525156, Prediction : 11.832243
[H:20][F:21].C=CC[O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5482822, Prediction : 17.641907
[H:20][F:21].C=C[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5462373, Prediction : 6.426447

OPReactantPairId: 1835, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1.[OH2:10].O

OrbPairId : 998, Prediction : 33.325494

Neg data
[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC(C)[CH+]c1ccccc1.[OH2:10].O

OrbPairId : 1532339, Prediction : 34.362951

OPReactantPairId: 1749, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][OH+:21]C1(CCCCO1)O.C1CCOC(C1)([OH2+])O.[OH2:10].O

OrbPairId : 907, Prediction : 28.055307

Neg data
C1CCO[C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.[OH2:10].O

OrbPairId : 859979, Prediction : 30.391164
C1CCO[C:20](C1)([OH2+:21])[OH:10].C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 807068, Prediction : 37.537203
C1CC[O:10][C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 720965, Prediction : 33.494654

OPReactantPairId: 1878, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
C[C:20]1=[CH:3][Br+:21]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1045, Prediction : 17.954911

Neg data
[H:20][C:21]1=C([Br+]1)C.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964731, Prediction : 20.758805
C[C:21]1=C[Br+:20]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964558, Prediction : 20.948029
CC1=[CH:21][Br+:20]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964489, Prediction : 20.451485
C[C:21]1=[CH:20][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964435, Prediction : 25.822143
C[C:20]1=[CH:21][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964310, Prediction : 24.343843
[H:20][C:21]1=[C:22]([Br+:23]1)C.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964256, Prediction : 20.362065

OPReactantPairId: 1627, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 780, Prediction : 24.049249

Neg data
C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 640779, Prediction : 26.607747

OPReactantPairId: 3274, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
[H:20][O+:21]=C(C(C(=O)OCC)NC(=O)C)O.CCOC(=O)C(C(=[OH+])O)NC(=O)C.[OH2:10].O

OrbPairId : 3010, Prediction : 13.416701

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

OrbPairId : 5923602, Prediction : 22.232950
CCOC(=O)C([C:20](=[OH+:21])O)[NH:10]C(=O)C.CCOC(=O)C(C(=[OH+])O)NC(=O)C.O.O

OrbPairId : 5792155, Prediction : 15.317910

OPReactantPairId: 1676, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 829, Prediction : 12.015428

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

OrbPairId : 478746, Prediction : 14.228400
C[C:20](=[OH+:21])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 478137, Prediction : 24.229471
C[C:20](=[OH+:21])[OH:10].CC(=[OH+])O.O.O

OrbPairId : 469792, Prediction : 17.590376

OPReactantPairId: 1924, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2822, Prediction : 26.807833

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

OrbPairId : 1130691, Prediction : 33.679277
C[C:20]([NH2:10])([OH2+:21])O.CC(N)([OH2+])O.O.O

OrbPairId : 1115661, Prediction : 31.681563

OPReactantPairId: 3523, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3288, Prediction : 13.572683

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

OrbPairId : 7155665, Prediction : 14.131778

OPReactantPairId: 3436, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC[O-:10].CC[O-].CC(=O)C(CCCCBr)C(=O)C

OrbPairId : 3197, Prediction : 21.493799

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

OrbPairId : 6369896, Prediction : 22.297382

OPReactantPairId: 2045, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1228, Prediction : 25.121775

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

OrbPairId : 1465648, Prediction : 27.786293

OPReactantPairId: 2002, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1179, Prediction : 19.224908

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

OrbPairId : 1295981, Prediction : 20.358029

OPReactantPairId: 2553, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data
[H:20][NH+:21](CC)C(C)([O-])OCC.CC[NH2+]C(C)([O-])OCC.[OH2:10].O

OrbPairId : 1794, Prediction : 14.594541

Neg data
CC[NH2+:21][C:20](C)([O-])OCC.CC[NH2+]C(C)([O-])OCC.[OH2:10].O

OrbPairId : 3150046, Prediction : 14.687635
CC[NH2+][C:20](C)([O-:10])[O:21]CC.CC[NH2+]C(C)([O-])OCC.O.O

OrbPairId : 3058556, Prediction : 17.671607
CC[NH2+:21][C:20](C)([O-:10])OCC.CC[NH2+]C(C)([O-])OCC.O.O

OrbPairId : 3057832, Prediction : 21.600681

OPReactantPairId: 1838, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 1001, Prediction : 16.878966

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 948690, Prediction : 17.588020

OPReactantPairId: 1883, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)NCCC)O.CCCNC(=O)c1ccccc1C(=[OH+])O.[OH2:10].O

OrbPairId : 2924, Prediction : 16.298715

Neg data
CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.[OH2:10].O

OrbPairId : 2930558, Prediction : 25.940787
CCC[NH:10]C(=O)c1ccccc1C(=[OH+])O.CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.O.O

OrbPairId : 1331634, Prediction : 20.433198
CCC[NH:10]C(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.O.O

OrbPairId : 1331496, Prediction : 25.672790

OPReactantPairId: 2231, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1436, Prediction : 26.344051

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

OrbPairId : 1895615, Prediction : 26.385572
C[C:20](C)([OH2+:21])OCCO.CC(C)([OH2+])OCCO.[OH2:10].O

OrbPairId : 1817266, Prediction : 30.132956

OPReactantPairId: 3574, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3348, Prediction : 14.862130

Neg data
[H:20][CH:21]1CC(C[C:22]1=[O:23])(C)[O-:10].CC1(CCC(=O)C1)[O-].O.O

OrbPairId : 7009524, Prediction : 15.844951
CC1(CC[C:20](=[O:21])C1)[O-:10].CC1(CCC(=O)C1)[O-].O.O

OrbPairId : 7009411, Prediction : 17.208216

OPReactantPairId: 1885, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCCN[C:20](=[OH+:21])c1ccccc1C(=O)O.CCCNC(=[OH+])c1ccccc1C(=O)O.[OH2:10].O

OrbPairId : 1052, Prediction : 23.460375

Neg data
CCC[NH:10][C:20](=[OH+:21])c1ccccc1C(=O)O.CCCNC(=[OH+])c1ccccc1C(=O)O.O.O

OrbPairId : 8912968, Prediction : 26.161811

OPReactantPairId: 2592, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1838, Prediction : 21.008550

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

OrbPairId : 3314477, Prediction : 21.668496

OPReactantPairId: 2456, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 1686, Prediction : 25.464786

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

OrbPairId : 2633537, Prediction : 26.140937
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2633232, Prediction : 27.134442

OPReactantPairId: 3579, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](CCCCBr)(C(=O)C)[C:22](=[O:23])C.CC(=O)C(CCCCBr)C(=O)C.[OH-:10].[OH-]

OrbPairId : 3353, Prediction : 30.093963

Neg data
CC(=O)C(CCC[CH2:20][Br:21])C(=O)C.CC(=O)C(CCCCBr)C(=O)C.[OH-:10].[OH-]

OrbPairId : 6922495, Prediction : 30.219257

OPReactantPairId: 2387, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][NH+:21](C)C(C)([O-])Cl.CC([NH2+]C)([O-])Cl.[OH2:10].O

OrbPairId : 1608, Prediction : 13.912621

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

OrbPairId : 2366556, Prediction : 17.329959

OPReactantPairId: 1683, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 836, Prediction : 12.396701

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

OrbPairId : 653168, Prediction : 14.113219
[H:20][CH:21](CCCO)[CH:22]=[OH+:23].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 652592, Prediction : 12.454180
C(CCO)C[CH:20]=[OH+:21].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 652515, Prediction : 24.573407
C(CC[OH:10])C[CH:20]=[OH+:21].C(CCO)CC=[OH+].O.O

OrbPairId : 547868, Prediction : 18.329974

OPReactantPairId: 1523, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][C:21]1(C=C[C+:24]([C:23](=[CH:22]1)Br)N)Br.C1=C[C+](C(=CC1Br)Br)N.[Br-:10].[Br-]

OrbPairId : 666, Prediction : 30.446256

Neg data
[H:20][NH:21][C+:22]1C=CC(C=C1Br)Br.C1=C[C+](C(=CC1Br)Br)N.[Br-:10].[Br-]

OrbPairId : 391936, Prediction : 32.308961
C1=C[C+:20](C(=CC1Br)Br)N.C1=C[C+](C(=CC1Br)Br)N.[Br-:10].[Br-]

OrbPairId : 391599, Prediction : 30.668386
C1=C[C+:20](C(=CC1Br)Br)[NH2:10].C1=C[C+](C(=CC1Br)Br)N.[Br-].[Br-]

OrbPairId : 343421, Prediction : 31.595024

OPReactantPairId: 2661, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)C(=O)CC[CH:20]=[O:21].c1ccc(cc1)C(=O)CCC=O

OrbPairId : 1912, Prediction : 31.496603

Neg data
[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3416295, Prediction : 32.686214
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3396853, Prediction : 33.531327

OPReactantPairId: 2748, ReactionConditionsId: 8

NumPos: 1, numNeg: 4

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

OrbPairId : 2011, Prediction : 11.836669

Neg data
[H:20][CH2:21][C:22](=[OH+:23])C(C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657928, Prediction : 15.592926
[H:20][C:21](C)([C:22](=[OH+:23])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657888, Prediction : 16.247720
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657856, Prediction : 28.842818
C[CH:20](C(=[OH+])C)[Br:21].CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657627, Prediction : 15.429484

OPReactantPairId: 3642, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH:21].[CH3:4][C:11](=[CH:10]CC1CCCCC1=O)[O-:12].CC(=CCC1CCCCC1=O)[O-].O

OrbPairId : 3425, Prediction : 10.015318

Neg data
C[C:11](=[CH:10]CC1CCCC[C:20]1=[O:21])[O-:12].CC(=CCC1CCCCC1=O)[O-].O.O

OrbPairId : 7520743, Prediction : 13.742790

OPReactantPairId: 2041, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
[H:20][O+:21]=C1CCCCC1CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 2848, Prediction : 11.506667

Neg data
[H:20][CH:21]1CCCC([C:22]1=[OH+:23])CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1718627, Prediction : 11.558010
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1718581, Prediction : 24.847854
C1CCC(=[OH+])C(C1)CCC[NH2:10].C1CC[C:20](=[OH+:21])C(C1)CCCN.O.O

OrbPairId : 1642927, Prediction : 15.722810
C1CC[C:20](=[OH+:21])C(C1)CCC[NH2:10].C1CCC(=[OH+])C(C1)CCCN.O.O

OrbPairId : 1642883, Prediction : 21.603254

OPReactantPairId: 2738, ReactionConditionsId: 8

NumPos: 1, numNeg: 3

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

OrbPairId : 1997, Prediction : 13.415880

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

OrbPairId : 3635405, Prediction : 21.749859
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 3635359, Prediction : 22.652484
[CH2:20](C=[OH+])[Br:21].C(C=[OH+])Br.[OH2:10].O

OrbPairId : 3635160, Prediction : 23.264135

OPReactantPairId: 1655, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC1CCC([C+:20]1C)(C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 808, Prediction : 26.262324

Neg data
[H:20][CH2:21][C+:22]1C(CCC1(C)C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 652672, Prediction : 26.852866
[H:20][C:21]1(CCC([C+:22]1C)(C)C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 652576, Prediction : 36.263579

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2805, Prediction : 27.624637

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

OrbPairId : 1930747, Prediction : 29.207680
C[C:20]([OH2+:21])([OH:10])Cl.CC([OH2+])(O)Cl.O.O

OrbPairId : 1930396, Prediction : 35.006771

OPReactantPairId: 1915, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 2816, Prediction : 19.745927

Neg data
[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 1078651, Prediction : 25.571824

OPReactantPairId: 2090, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C=C[C:1]#[N:10].C=CC#N.[OH3+]

OrbPairId : 1278, Prediction : 10.205954

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C#N.C=CC#N.[OH3+]

OrbPairId : 1513635, Prediction : 11.643324
[H:20][OH2+:21].[CH2:10]=[CH:11]C#N.C=CC#N.[OH3+]

OrbPairId : 1512161, Prediction : 11.792969

OPReactantPairId: 1432, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC(C)[C+:20](C)C.CC(C)[C+](C)C.[Br-:10].[Br-]

OrbPairId : 560, Prediction : 26.343259

Neg data
[H:20][CH2:21][C+:22](C)C(C)C.CC(C)[C+](C)C.[Br-:10].[Br-]

OrbPairId : 15085, Prediction : 26.929222
[H:20][C:21](C)(C)[C+:22](C)C.CC(C)[C+](C)C.[Br-:10].[Br-]

OrbPairId : 14984, Prediction : 34.494668

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH2:20]=[CH:21][CH:22]=[OH+:23].C=CC=[OH+].[OH2:10].O

OrbPairId : 1178, Prediction : 21.467742

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

OrbPairId : 1306394, Prediction : 23.225849

OPReactantPairId: 1647, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cc(cc2)C#N)Br.c1cc2c(cc1C#N)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 799, Prediction : 27.803359

Neg data
c1cc2c(cc1C#N)C([CH+:20]C=C2)Br.c1cc2c(cc1C#N)C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 390565, Prediction : 30.701889

OPReactantPairId: 1510, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1ccc(c2)[N+](=O)[O-])Br.c1cc2c(cc1[N+](=O)[O-])C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 650, Prediction : 27.827140

Neg data
c1cc2c(cc1[N+](=O)[O-])C=C[CH+:20]C2Br.c1cc2c(cc1[N+](=O)[O-])C=C[CH+]C2Br.[Br-:10].[Br-]

OrbPairId : 1378911, Prediction : 30.713938

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1088, Prediction : 19.070122

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

OrbPairId : 1122665, Prediction : 21.569605
[H:20][O:21][C:22](=[NH2+:23])C.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1122141, Prediction : 21.994295

OPReactantPairId: 2041, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][O+:21]=C1CCCCC1CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1223, Prediction : 10.794833

Neg data
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 2279036, Prediction : 24.436219
C1CCC(=[OH+])C(C1)CCC[NH2:10].C1CC[C:20](=[OH+:21])C(C1)CCCN.O.O

OrbPairId : 2083094, Prediction : 15.164901
C1CC[C:20](=[OH+:21])C(C1)CCC[NH2:10].C1CCC(=[OH+])C(C1)CCCN.O.O

OrbPairId : 2082977, Prediction : 21.160206

OPReactantPairId: 1494, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([Br+:21]1)(C)C.CC1C([Br+]1)(C)C.[Br-:10].[Br-]

OrbPairId : 631, Prediction : 16.611438

Neg data
[H:20][C:21]1([C:22]([Br+:23]1)(C)C)C.CC1C([Br+]1)(C)C.[Br-:10].[Br-]

OrbPairId : 12179, Prediction : 17.794376

OPReactantPairId: 3496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3260, Prediction : 15.268183

Neg data
CC1(CCC[C:20](=[O:21])C1)[O-:10].CC1(CCCC(=O)C1)[O-].O.O

OrbPairId : 6769842, Prediction : 16.169789

OPReactantPairId: 2191, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].CBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1395, Prediction : 34.264664

Neg data
[CH3:20][Br:21].CBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 1729802, Prediction : 34.346930

OPReactantPairId: 2808, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2077, Prediction : 31.592504

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

OrbPairId : 3904726, Prediction : 32.101752

OPReactantPairId: 2105, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data
c1c[cH:20][n:21]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1294, Prediction : 18.644065

Neg data
[cH:20]1[cH:21][cH:22][n:23]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1719807, Prediction : 18.871437
[cH:22]1[cH:23]cn[cH:20][cH:21]1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1718770, Prediction : 19.180243

OPReactantPairId: 1860, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1026, Prediction : 12.090395

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

OrbPairId : 913776, Prediction : 17.758033
[H:20][O:21]C(=[OH+])CC.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 890891, Prediction : 14.291289
CC[C:20](=[OH+:21])O.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 890486, Prediction : 23.867723

OPReactantPairId: 3080, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)Cl

OrbPairId : 2602, Prediction : 30.540901

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

OrbPairId : 4689399, Prediction : 31.251136

OPReactantPairId: 3191, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

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

OrbPairId : 2864, Prediction : 30.138958

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

OrbPairId : 5383015, Prediction : 30.291907
CCO[C:20](C(=C(C)O)C)([OH2+:21])[OH:10].CCOC(C(=C(C)O)C)([OH2+])O.O.O

OrbPairId : 5334831, Prediction : 40.466338
CCO[C:20]([C:10](=[C:11](C)O)C)([OH2+:21])O.CCOC(C(=C(C)O)C)([OH2+])O.O.O

OrbPairId : 5211176, Prediction : 33.836320
CC[O:10][C:20](C(=C(C)O)C)([OH2+:21])O.CCOC(C(=C(C)O)C)([OH2+])O.O.O

OrbPairId : 5168397, Prediction : 36.181024

OPReactantPairId: 1896, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CC(C)[CH:20]1C[Br+:21]1.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1064, Prediction : 18.203355

Neg data
[H:20][C:21]1([CH2:22][Br+:23]1)C(C)C.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1011309, Prediction : 20.147455
[H:20][CH:21]1[CH:22]([Br+:23]1)C(C)C.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1010699, Prediction : 19.362387
[H:20][C:21](C)(C)[CH:22]1C[Br+:23]1.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1010599, Prediction : 18.843885

OPReactantPairId: 1707, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C([C+:22]1NC(=O)CC)Br)Br)Br.CCC(=O)N[C+]1C(C=C(C=C1Br)Br)Br.[Br-:10].[Br-]

OrbPairId : 861, Prediction : 32.345562

Neg data
[H:20][N:21]([C+:22]1C(C=C(C=C1Br)Br)Br)C(=O)CC.CCC(=O)N[C+]1C(C=C(C=C1Br)Br)Br.[Br-:10].[Br-]

OrbPairId : 562277, Prediction : 33.693906

OPReactantPairId: 1916, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2928, Prediction : 28.485465

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

OrbPairId : 1118487, Prediction : 29.999470
C[C:20]([OH2+:21])([OH:10])OC=O.CC([OH2+])(O)OC=O.O.O

OrbPairId : 1117804, Prediction : 38.193352

OPReactantPairId: 1625, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC(C)(C)[CH:20]1C[Br+:21]1.CC(C)(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 777, Prediction : 17.644354

Neg data
[H:20][C:21]1([CH2:22][Br+:23]1)C(C)(C)C.CC(C)(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 379549, Prediction : 19.463847
[H:20][CH:21]1[CH:22]([Br+:23]1)C(C)(C)C.CC(C)(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 379372, Prediction : 18.899116

OPReactantPairId: 1592, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 740, Prediction : 19.871385

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

OrbPairId : 265958, Prediction : 21.611111
C(CBr)[CH:20]=[OH+:21].C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 265884, Prediction : 26.410977

OPReactantPairId: 3491, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3255, Prediction : 14.976202

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

OrbPairId : 6647809, Prediction : 15.725242
C[C:20](=[O:21])CC(C)(C)[O-:10].CC(=O)CC(C)(C)[O-].O.O

OrbPairId : 6647697, Prediction : 16.732021

OPReactantPairId: 2866, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2143, Prediction : 10.833769

Neg data
[H:20][O:21]CCC[O-:10].C(CO)C[O-].O.O

OrbPairId : 4010397, Prediction : 15.300996
[H:23][CH:22](CC[O-])[O:21][H:20].C(CO)C[O-:10].O.O

OrbPairId : 4009916, Prediction : 12.206127

OPReactantPairId: 2577, ReactionConditionsId: 3

NumPos: 2, numNeg: 2

Pos data
[H:20][C:21]1(CCC[C:22]1=[O:23])C(=O)C.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 1822, Prediction : 10.811536
[H:20][C:21]1(CCCC1=O)[C:22](=[O:23])C.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 1821, Prediction : 12.335412

Neg data
CC(=O)C1CCC[C:20]1=[O:21].CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 3833532, Prediction : 14.107350
C[C:20](=[O:21])C1CCCC1=O.CC(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12].C1CC=C(C1)[O-]

OrbPairId : 3829094, Prediction : 14.784364

OPReactantPairId: 2851, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([Br+:21]1)(C)C.CC1C([Br+]1)(C)C.[OH2:10].O

OrbPairId : 2126, Prediction : 18.040218

Neg data
C[CH:20]1C([Br+:21]1)(C)C.CC1C([Br+]1)(C)C.[OH2:10].O

OrbPairId : 4015674, Prediction : 18.564121

OPReactantPairId: 1731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 887, Prediction : 12.335452

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

OrbPairId : 661669, Prediction : 24.161229

OPReactantPairId: 3195, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2872, Prediction : 13.049646

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

OrbPairId : 5271170, Prediction : 24.509506

OPReactantPairId: 3306, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 3048, Prediction : 13.310676

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

OrbPairId : 7012568, Prediction : 24.110540
CC(=O)NC(C[c:11]1[cH:10]cccc1)[C:20](=[OH+:21])O.CC(=O)NC(Cc1ccccc1)C(=[OH+])O.O.O

OrbPairId : 6203027, Prediction : 15.098942

OPReactantPairId: 2042, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][N+:21](=CCCO)C.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 1224, Prediction : 21.125381

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

OrbPairId : 1535005, Prediction : 22.000228

OPReactantPairId: 2272, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](c1ccccc1)([O-:10])[O:21]C(=O)C=C(Cc2ccccc2)O.CCOC(c1ccccc1)([O-])OC(=O)C=C(Cc2ccccc2)O

OrbPairId : 1480, Prediction : 38.258674

Neg data
CC[O:21][C:20](c1ccccc1)([O-:10])OC(=O)C=C(Cc2ccccc2)O.CCOC(c1ccccc1)([O-])OC(=O)C=C(Cc2ccccc2)O

OrbPairId : 9036732, Prediction : 38.462059

OPReactantPairId: 1436, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CC1CCCC[C+:20]1C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 566, Prediction : 26.165057

Neg data
[H:20][CH2:21][C+:22]1CCCCC1C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 242057, Prediction : 26.940199
[H:20][C:21]1(CCCC[C+:22]1C)C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 241976, Prediction : 35.659068
[H:20][CH:21]1CCCC([C+:22]1C)C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 241896, Prediction : 31.953472

OPReactantPairId: 2741, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

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

OrbPairId : 2001, Prediction : 24.956433

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

OrbPairId : 3647511, Prediction : 26.404768

OPReactantPairId: 3192, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

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

OrbPairId : 2867, Prediction : 11.650914

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

OrbPairId : 5400864, Prediction : 13.794755
[H:20][CH2:21][C:22](=[OH+:23])C(C)C(O)(O)OCC.CCOC(C(C)C(=[OH+])C)(O)O.[OH2:10].O

OrbPairId : 5399989, Prediction : 12.464414
[H:20][C:21](C)([C:22](=[OH+:23])C)C(O)(O)OCC.CCOC(C(C)C(=[OH+])C)(O)O.[OH2:10].O

OrbPairId : 5399934, Prediction : 23.042242
CCOC(C(C)[C:20](=[OH+:21])C)(O)O.CCOC(C(C)C(=[OH+])C)(O)O.[OH2:10].O

OrbPairId : 5399873, Prediction : 25.578756
CCOC(C(C)[C:20](=[OH+:21])C)([OH:10])O.CCOC(C(C)C(=[OH+])C)(O)O.O.O

OrbPairId : 5330642, Prediction : 16.677115
[H:20][C:21](C)([C:22](=[OH+:23])C)C(O)(O)OCC.CC[O:10]C(C(C)C(=[OH+])C)(O)O.O.O

OrbPairId : 5177535, Prediction : 13.778010
[H:20][C:21](C)([C:22](=[OH+:23])C)C(O)(O)[O:10]CC.CCOC(C(C)C(=[OH+])C)(O)O.O.O

OrbPairId : 5177467, Prediction : 18.717713
CC[O:10]C(C(C)C(=[OH+])C)(O)O.CCOC(C(C)[C:20](=[OH+:21])C)(O)O.O.O

OrbPairId : 5177397, Prediction : 17.739720
CC[O:10]C(C(C)[C:20](=[OH+:21])C)(O)O.CCOC(C(C)C(=[OH+])C)(O)O.O.O

OrbPairId : 5177347, Prediction : 23.656423

OPReactantPairId: 2084, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1272, Prediction : 26.318225

Neg data
CCO[C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].[OH2:10].O

OrbPairId : 1596645, Prediction : 30.126450
CC[O:10][C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].O.O

OrbPairId : 1532697, Prediction : 26.347405

OPReactantPairId: 1817, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][O+:21]=CCc1ccccc1.c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 979, Prediction : 12.451147

Neg data
[H:20][CH:21]([CH:22]=[OH+:23])c1ccccc1.c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 1342436, Prediction : 12.886958
c1ccc(cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 1342325, Prediction : 26.085992
[cH:10]1[cH:11][cH:12][c:13](cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].O.O

OrbPairId : 916142, Prediction : 12.497664
c1c[cH:10][c:11](cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].O.O

OrbPairId : 904602, Prediction : 13.748384

OPReactantPairId: 1709, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1NC(=O)CC)Br.CCC(=O)N[C+]1C=CC=CC1Br.[Br-:10].[Br-]

OrbPairId : 863, Prediction : 33.116160

Neg data
[H:20][N:21]([C+:22]1C=CC=CC1Br)C(=O)CC.CCC(=O)N[C+]1C=CC=CC1Br.[Br-:10].[Br-]

OrbPairId : 1473968, Prediction : 33.613702

OPReactantPairId: 3322, ReactionConditionsId: 2

NumPos: 1, numNeg: 8

Pos data
[H:20][F:21].[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1.F

OrbPairId : 3067, Prediction : 7.565353

Neg data
[H:20][F:21].C=COc1ccc[cH:11][cH:10]1.C=COc1ccccc1.F

OrbPairId : 5962072, Prediction : 9.765441
[H:20][F:21].C=CO[c:13]1[cH:12][cH:11][cH:10]cc1.C=COc1ccccc1.F

OrbPairId : 5860376, Prediction : 11.586886
[H:20][F:21].C=CO[c:11]1[cH:10]cccc1.C=COc1ccccc1.F

OrbPairId : 5855162, Prediction : 11.777056
[H:20][F:21].C=COc1c[cH:13][cH:12][cH:11][cH:10]1.C=COc1ccccc1.F

OrbPairId : 5914244, Prediction : 10.246891
[H:20][F:21].C=COc1c[cH:11][cH:10]cc1.C=COc1ccccc1.F

OrbPairId : 5908907, Prediction : 9.386481
[H:20][F:21].C=C[O:12][c:11]1[cH:10]cccc1.C=COc1ccccc1.F

OrbPairId : 5822899, Prediction : 17.659486
[H:20][F:21].[CH2:10]=[CH:11][O:12]c1ccccc1.C=COc1ccccc1.F

OrbPairId : 5817040, Prediction : 16.630094
[H:20][F:21].[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1.F

OrbPairId : 5768909, Prediction : 8.812158

OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 959, Prediction : 18.917842

Neg data
[H:20][OH2+:21].CO[CH:10]=[CH:11]c1ccccc1.COC=Cc1ccccc1.[OH3+]

OrbPairId : 848845, Prediction : 20.723794

OPReactantPairId: 1873, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[OH:10].CO.c1ccc(cc1)[C:20](=[OH+:21])N.c1ccc(cc1)C(=[OH+])N

OrbPairId : 1039, Prediction : 16.468611

Neg data
CO.CO.c1ccc(cc1)[C:20](=[OH+:21])[NH2:10].c1ccc(cc1)C(=[OH+])N

OrbPairId : 1439691, Prediction : 22.923711

OPReactantPairId: 2267, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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

OrbPairId : 1474, Prediction : 10.587138

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

OrbPairId : 2032931, Prediction : 14.054027
[H:20][CH:21](CO)[C:22](=[OH+:23])C.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031159, Prediction : 19.297955
[H:20][CH2:21][C:22](=[OH+:23])CCO.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031082, Prediction : 11.280438
C[C:20](=[OH+:21])CCO.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031001, Prediction : 25.524925
CC(=[OH+])CC[OH:10].C[C:20](=[OH+:21])CCO.O.O

OrbPairId : 2005229, Prediction : 13.149016
C[C:20](=[OH+:21])CC[OH:10].CC(=[OH+])CCO.O.O

OrbPairId : 2005166, Prediction : 18.911586

OPReactantPairId: 1703, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1NC(=O)CC)Br)Br.CCC(=O)N[C+]1C=CC(=CC1Br)Br.[Br-:10].[Br-]

OrbPairId : 857, Prediction : 32.216235

Neg data
[H:20][N:21]([C+:22]1C=CC(=CC1Br)Br)C(=O)CC.CCC(=O)N[C+]1C=CC(=CC1Br)Br.[Br-:10].[Br-]

OrbPairId : 1457674, Prediction : 33.650643

OPReactantPairId: 1853, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 2901, Prediction : 19.860229

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 893727, Prediction : 25.623517

OPReactantPairId: 1904, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2813, Prediction : 12.907365

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

OrbPairId : 1050811, Prediction : 25.382003

OPReactantPairId: 1481, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][C:21]1([CH:22]=[CH:23][C+:24](c2c1cccc2)C)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 616, Prediction : 23.322322

Neg data
[H:20][CH2:21][C+:22]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1167095, Prediction : 29.185593
C[C+:20]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1167000, Prediction : 29.788816

OPReactantPairId: 3539, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CCO[C:11](=[CH:10]CC(C(=O)OCC)C(=O)OCC)[O-:12].CCOC(=CCC(C(=O)OCC)C(=O)OCC)[O-].O

OrbPairId : 3306, Prediction : 11.086201

Neg data
[H:20][C:21](C[CH:10]=[C:11]([O-:12])OCC)([C:22](=[O:23])OCC)C(=O)OCC.CCOC(=CCC(C(=O)OCC)C(=O)OCC)[O-].O.O

OrbPairId : 7616835, Prediction : 14.007709
CCO[C:11](=[CH:10]CC([C:20](=[O:21])OCC)C(=O)OCC)[O-:12].CCOC(=CCC(C(=O)OCC)C(=O)OCC)[O-].O.O

OrbPairId : 7616704, Prediction : 13.926520

OPReactantPairId: 1554, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 700, Prediction : 29.975077

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

OrbPairId : 182174, Prediction : 33.559059

OPReactantPairId: 1916, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1084, Prediction : 28.012604

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

OrbPairId : 1116701, Prediction : 29.364144
C[C:20]([OH2+:21])([OH:10])OC=O.CC([OH2+])(O)OC=O.O.O

OrbPairId : 1115984, Prediction : 37.920096

OPReactantPairId: 2095, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1283, Prediction : 20.768178

Neg data
[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N.[OH2:10].O

OrbPairId : 1577150, Prediction : 21.489913

OPReactantPairId: 1406, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
C1C[CH+:20]CC=C1.C1C[CH+]CC=C1.[Br-:10].[Br-]

OrbPairId : 535, Prediction : 30.753454

Neg data
[H:20][CH:21]1C=CCC[CH+:22]1.C1C[CH+]CC=C1.[Br-:10].[Br-]

OrbPairId : 5671, Prediction : 34.341600
[H:20][CH:21]1CC=CC[CH+:22]1.C1C[CH+]CC=C1.[Br-:10].[Br-]

OrbPairId : 5640, Prediction : 34.036550

OPReactantPairId: 1658, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH:20]1C[Br+:21]1.CC1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 811, Prediction : 19.647631

Neg data
[H:20][C:21]1([CH2:22][Br+:23]1)C.CC1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 397648, Prediction : 20.239294

OPReactantPairId: 1996, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1172, Prediction : 28.009326

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

OrbPairId : 1337626, Prediction : 37.183676
CCO[C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.[OH2:10].O

OrbPairId : 1367837, Prediction : 30.795635
CC[O:10][C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.O.O

OrbPairId : 1288768, Prediction : 33.708583

OPReactantPairId: 2017, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2841, Prediction : 28.647602

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

OrbPairId : 1582915, Prediction : 34.767232
CC[O:10][C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.O.O

OrbPairId : 1396383, Prediction : 30.948260

OPReactantPairId: 3259, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data
CCO[C:20](=[OH+:21])C(C(=O)OCC)NC(=O)C.CCOC(=[OH+])C(C(=O)OCC)NC(=O)C.[OH2:10].O

OrbPairId : 2997, Prediction : 22.143683
[H:20][O+:21]=C(C(C(=O)OCC)NC(=O)C)OCC.CCOC(=[OH+])C(C(=O)OCC)NC(=O)C.[OH2:10].O

OrbPairId : 2993, Prediction : 13.280425

Neg data
CCO[C:20](=[OH+:21])C(C(=O)OCC)[NH:10]C(=O)C.CCOC(=[OH+])C(C(=O)OCC)NC(=O)C.O.O

OrbPairId : 5852863, Prediction : 14.946483
[H:20][C:21]([C:22](=[OH+:23])OCC)(C(=O)OCC)NC(=O)C.CCOC(=[OH+])C(C(=O)OCC)NC(=O)C.[OH2:10].O

OrbPairId : 5397246, Prediction : 17.843808

OPReactantPairId: 2166, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1366, Prediction : 15.816294

Neg data
CC[NH2+:21][C:20](C=C)([O-:10])OC(=O)C.CC[NH2+]C(C=C)([O-])OC(=O)C.O.O

OrbPairId : 1836425, Prediction : 15.982404

OPReactantPairId: 1900, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2856, Prediction : 19.198740

Neg data
[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1067117, Prediction : 22.052508

OPReactantPairId: 1996, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2799, Prediction : 28.482282

Neg data
CCO[C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.[OH2:10].O

OrbPairId : 1307503, Prediction : 30.974081
CCO[C:20](C)([OH2+:21])[OH:10].CCOC(C)([OH2+])O.O.O

OrbPairId : 1292686, Prediction : 37.497957
CC[O:10][C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.O.O

OrbPairId : 1271708, Prediction : 34.133082

OPReactantPairId: 3526, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3291, Prediction : 13.217912

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

OrbPairId : 6757928, Prediction : 15.465681

OPReactantPairId: 1573, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 721, Prediction : 31.700140

Neg data
[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 931295, Prediction : 38.019536

OPReactantPairId: 1627, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 2853, Prediction : 24.975156

Neg data
C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 642283, Prediction : 27.538078

OPReactantPairId: 3686, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CC(=O)C(c1ccccc1)C(C)(Cc2ccccc2)[O-:10].CC(=O)C(c1ccccc1)C(C)(Cc2ccccc2)[O-].O

OrbPairId : 3475, Prediction : 15.400542

Neg data
[H:20][CH2:21][C:22](=[O:23])C(c1ccccc1)C(C)(Cc2ccccc2)[O-:10].CC(=O)C(c1ccccc1)C(C)(Cc2ccccc2)[O-].O.O

OrbPairId : 8192990, Prediction : 16.563843
C[C:20](=[O:21])C(c1ccccc1)C(C)(Cc2ccccc2)[O-:10].CC(=O)C(c1ccccc1)C(C)(Cc2ccccc2)[O-].O.O

OrbPairId : 8192951, Prediction : 17.018981

OPReactantPairId: 2177, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1379, Prediction : 29.498743

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

OrbPairId : 1774254, Prediction : 30.578363
CCO[C:20](C=C)([OH2+:21])[OH:10].CCOC(C=C)([OH2+])O.O.O

OrbPairId : 1753490, Prediction : 39.546285
CC[O:10][C:20](C=C)([OH2+:21])O.CCOC(C=C)([OH2+])O.O.O

OrbPairId : 1710640, Prediction : 35.050322

OPReactantPairId: 1746, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CO[C:20](c1ccccc1)([OH2+:21])[OH:10].COC(c1ccccc1)([OH2+])O

OrbPairId : 904, Prediction : 39.082833

Neg data
C[O:10][C:20](c1ccccc1)([OH2+:21])O.COC(c1ccccc1)([OH2+])O

OrbPairId : 648649, Prediction : 39.333420

OPReactantPairId: 2089, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 1277, Prediction : 26.003640

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

OrbPairId : 1513061, Prediction : 30.053358

OPReactantPairId: 2605, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].CBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2509, Prediction : 21.802411

Neg data
[CH3:20][Br:21].CBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3289963, Prediction : 22.593135

OPReactantPairId: 3300, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data
[H:20][F:21].[CH2:10]=[CH:11]Cc1ccccc1.C=CCc1ccccc1.F

OrbPairId : 3039, Prediction : 6.488031

Neg data
[H:20][F:21].C=CCc1ccc[cH:11][cH:10]1.C=CCc1ccccc1.F

OrbPairId : 5873175, Prediction : 9.624148
[H:20][F:21].C=CCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCc1ccccc1.F

OrbPairId : 5816801, Prediction : 10.172481
[H:20][F:21].C=CCc1c[cH:11][cH:10]cc1.C=CCc1ccccc1.F

OrbPairId : 5810673, Prediction : 9.512264
[H:20][F:21].C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1.F

OrbPairId : 5753306, Prediction : 12.360369
[H:20][F:21].C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1.F

OrbPairId : 5747088, Prediction : 11.614169

OPReactantPairId: 1700, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([OH+:21]1)(C)C.CC1C([OH+]1)(C)C.[Br-:10].[Br-]

OrbPairId : 854, Prediction : 27.044579

Neg data
[H:20][O+:21]1C(C1(C)C)C.CC1C([OH+]1)(C)C.[Br-:10].[Br-]

OrbPairId : 625820, Prediction : 28.192059

OPReactantPairId: 1856, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2907, Prediction : 19.903356

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

OrbPairId : 946916, Prediction : 22.308461
[H:20][O:21][C:22](=[NH2+:23])CC.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 946371, Prediction : 22.774702

OPReactantPairId: 1433, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]c1ccccc1.CC[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 562, Prediction : 32.085838

Neg data
[H:20][CH:21](C)[CH+:22]c1ccccc1.CC[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 14525, Prediction : 34.066468

OPReactantPairId: 1535, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
CC[CH:20]1C([Br+:21]1)C.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 680, Prediction : 17.652779

Neg data
[H:20][C:21]1([CH:22]([Br+:23]1)C)CC.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121817, Prediction : 19.274597
[H:20][C:21]1([CH:22]([Br+:23]1)CC)C.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121190, Prediction : 19.294996
[H:20][CH:21](C)[CH:22]1C([Br+:23]1)C.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121116, Prediction : 18.842624

OPReactantPairId: 2456, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2411, Prediction : 26.578314

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

OrbPairId : 2646370, Prediction : 28.029991
[H:20][C:21](=C)[C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2646191, Prediction : 26.932445
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2645761, Prediction : 28.370823

OPReactantPairId: 1926, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2942, Prediction : 14.455350

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

OrbPairId : 1097056, Prediction : 24.875294

OPReactantPairId: 1437, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC(C)[C+:20]1CCCC1.CC(C)[C+]1CCCC1.[Br-:10].[Br-]

OrbPairId : 567, Prediction : 26.680029

Neg data
[H:20][CH:21]1CCC[C+:22]1C(C)C.CC(C)[C+]1CCCC1.[Br-:10].[Br-]

OrbPairId : 207896, Prediction : 32.743961
[H:20][C:21](C)(C)[C+:22]1CCCC1.CC(C)[C+]1CCCC1.[Br-:10].[Br-]

OrbPairId : 207813, Prediction : 34.292762

OPReactantPairId: 2455, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1685, Prediction : 30.859369

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

OrbPairId : 3117945, Prediction : 34.625413

OPReactantPairId: 2092, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+].[OH2:10].O

OrbPairId : 1280, Prediction : 20.471855

Neg data
[H:20][N+:21]#CC=C.C=CC#[NH+].[OH2:10].O

OrbPairId : 1537429, Prediction : 26.871973
C=C[C:20]#[NH+:21].C=CC#[NH+].[OH2:10].O

OrbPairId : 1537084, Prediction : 21.162698

OPReactantPairId: 1696, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 848, Prediction : 28.683764

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

OrbPairId : 525657, Prediction : 37.321825
C=C[C:20]([OH2+])([OH:10])[Cl:21].C=CC([OH2+])(O)Cl.O.O

OrbPairId : 526032, Prediction : 31.317627

OPReactantPairId: 1511, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 651, Prediction : 18.039499
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 652, Prediction : 19.168877

Neg data
CC(=O)c1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 908162, Prediction : 18.178061
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 403549, Prediction : 19.789144

OPReactantPairId: 2069, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1254, Prediction : 26.383959

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

OrbPairId : 1503005, Prediction : 33.423494
C[C:20]([NH:10]C)([OH2+:21])O.CC(NC)([OH2+])O.O.O

OrbPairId : 1488566, Prediction : 30.439334

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

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

OrbPairId : 817, Prediction : 13.550812
[CH2:20]=[CH:21][C:22](=[OH+:23])O.C=CC(=[OH+])O.[OH2:10].O

OrbPairId : 1142, Prediction : 21.506303

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

OrbPairId : 464652, Prediction : 15.901794
C=C[C:20](=[OH+:21])O.C=CC(=[OH+])O.[OH2:10].O

OrbPairId : 463855, Prediction : 22.426909

OPReactantPairId: 2674, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1929, Prediction : 14.223508

Neg data
CC(=O)OC(=O)CC[C:20]([NH2+]C)([O-:10])[Cl:21].CC(=O)OC(=O)CCC([NH2+]C)([O-])Cl.O.O

OrbPairId : 3544119, Prediction : 18.741810
CC(=O)OC(=O)CC[C:20]([NH2+:21]C)([O-:10])Cl.CC(=O)OC(=O)CCC([NH2+]C)([O-])Cl.O.O

OrbPairId : 3543902, Prediction : 14.461497

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 3381, Prediction : 11.830853

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

OrbPairId : 7026776, Prediction : 13.097969
C[C:20](=[O:21])CC[O-:10].CC(=O)CC[O-].O.O

OrbPairId : 7026695, Prediction : 14.040248

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 957, Prediction : 28.213539

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

OrbPairId : 1057170, Prediction : 28.634676
CCO[C:20](CC(=O)O)([OH2+:21])[OH:10].CCOC(CC(=O)O)([OH2+])O.O.O

OrbPairId : 995539, Prediction : 35.318291
CC[O:10][C:20](CC(=O)O)([OH2+:21])O.CCOC(CC(=O)O)([OH2+])O.O.O

OrbPairId : 790717, Prediction : 31.602276

OPReactantPairId: 3288, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 3024, Prediction : 26.912068

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

OrbPairId : 5667721, Prediction : 33.761642
C[C:20]([NH:10]CC(=O)O)([OH2+:21])O.CC(NCC(=O)O)([OH2+])O.O.O

OrbPairId : 5570834, Prediction : 30.856294

OPReactantPairId: 1853, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 1019, Prediction : 19.503270

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 875858, Prediction : 25.134003

OPReactantPairId: 3205, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
CCO[C:20](=[OH+:21])C(C)C(=O)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 2912, Prediction : 22.030038
[H:20][O+:21]=C(C(C)C(=O)OCC)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 2906, Prediction : 13.037010

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

OrbPairId : 5535512, Prediction : 19.193212

OPReactantPairId: 2848, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)(C)[CH:20]1C[Br+:21]1.CC(C)(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 2123, Prediction : 18.830216

Neg data
CC(C)(C)C1[CH2:20][Br+:21]1.CC(C)(C)C1C[Br+]1.[OH2:10].O

OrbPairId : 4036971, Prediction : 20.779845

OPReactantPairId: 3332, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 3079, Prediction : 24.315254
C[CH+:20]C.C[CH+]C.CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 3080, Prediction : 25.491261

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 6103038, Prediction : 25.433350

OPReactantPairId: 1585, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH2:20]=[CH:21][CH:22]=[OH+:23].C=CC=[OH+].[Br-:10].[Br-]

OrbPairId : 733, Prediction : 23.880256

Neg data
C=C[CH:20]=[OH+:21].C=CC=[OH+].[Br-:10].[Br-]

OrbPairId : 246558, Prediction : 26.565104

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1208, Prediction : 13.718381

Neg data
C[C:20](=[OH+:21])[c:13]1[cH:12][cH:11][cH:10]cc1.CC(=[OH+])c1ccccc1.O.O

OrbPairId : 1547581, Prediction : 15.299315
C[C:20](=[OH+:21])[c:11]1[cH:10]cccc1.CC(=[OH+])c1ccccc1.O.O

OrbPairId : 1537273, Prediction : 15.166074
C[C:20](=[OH+:21])c1ccccc1.CC(=[OH+])c1ccccc1.[OH2:10].O

OrbPairId : 1350815, Prediction : 26.781609

OPReactantPairId: 3393, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 3150, Prediction : 16.602613

Neg data
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6500772, Prediction : 18.562396
[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491582, Prediction : 21.946595
[CH2:20]=[CH:21][C:22](=[O:23])N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6491419, Prediction : 19.069777
C=CC(=O)N.C=CC(=O)N.C=CC(=O)NCC[C:20](=[NH:21])[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6489285, Prediction : 17.973270
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6484912, Prediction : 18.791960
C=CC(=O)N.C=CC(=O)N.[CH2:20]=[CH:21][C:22](=[O:23])NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6494138, Prediction : 18.311865
[H:20][NH:21]C(=O)C=C.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6492245, Prediction : 22.122175

OPReactantPairId: 1546, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[C+:20](C)C.CC[C+](C)C.[Br-:10].[Br-]

OrbPairId : 692, Prediction : 26.734287

Neg data
[H:20][CH2:21][C+:22](C)CC.CC[C+](C)C.[Br-:10].[Br-]

OrbPairId : 194458, Prediction : 26.910224
[H:20][CH:21](C)[C+:22](C)C.CC[C+](C)C.[Br-:10].[Br-]

OrbPairId : 194390, Prediction : 30.559244

OPReactantPairId: 2011, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data
[H:20][OH+:21]C(CCC#N)(O)OCC.CCOC(CCC#N)([OH2+])O.[OH2:10].O

OrbPairId : 1187, Prediction : 28.117280

Neg data
CCO[C:20](CCC#N)([OH2+:21])[OH:10].CCOC(CCC#N)([OH2+])O.O.O

OrbPairId : 1551633, Prediction : 37.723269
CCO[C:20](CCC#N)([OH2+:21])O.CCOC(CCC#N)([OH2+])O.[OH2:10].O

OrbPairId : 1612375, Prediction : 30.156851
CC[O:10][C:20](CCC#N)([OH2+:21])O.CCOC(CCC#N)([OH2+])O.O.O

OrbPairId : 1369577, Prediction : 34.292149

OPReactantPairId: 3651, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][OH:21].CC1(C(=O)CCC1=O)C[CH:10]=[C:11]([CH2:4]CCc2cccc(c2)OC)[O-:12].CC1(C(=O)CCC1=O)CC=C(CCCc2cccc(c2)OC)[O-].O

OrbPairId : 3435, Prediction : 9.247135

Neg data
CC1(C(=O)CCC1=O)C[CH:10]=[C:11](CCCc2cccc(c2)OC)[O-:12].CC1([C:20](=[O:21])CCC1=O)CC=C(CCCc2cccc(c2)OC)[O-].O.O

OrbPairId : 8216039, Prediction : 9.489411
CC1([C:20](=[O:21])CCC1=O)C[CH:10]=[C:11](CCCc2cccc(c2)OC)[O-:12].CC1(C(=O)CCC1=O)CC=C(CCCc2cccc(c2)OC)[O-].O.O

OrbPairId : 8216014, Prediction : 15.962644

OPReactantPairId: 2205, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][N+:21](=C(C)CC(=O)OCC)C.CCOC(=O)CC(=[NH+]C)C.[OH2:10].O

OrbPairId : 1409, Prediction : 17.073980

Neg data
[H:20][CH2:21][C:22](=[NH+:23]C)CC(=O)OCC.CCOC(=O)CC(=[NH+]C)C.[OH2:10].O

OrbPairId : 1761108, Prediction : 17.726994
[H:20][CH:21]([C:22](=[NH+:23]C)C)C(=O)OCC.CCOC(=O)CC(=[NH+]C)C.[OH2:10].O

OrbPairId : 1761009, Prediction : 17.515275

OPReactantPairId: 3653, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
[H:20][OH:21].CC12CCC(=O)C(C1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CC12CCC(=O)C(C1(CCC2=O)[O-])CCc3cccc(c3)OC.O

OrbPairId : 3437, Prediction : 16.072495

Neg data
[H:20][CH:21]1CC2(C(C(=O)CCC2([C:22]1=[O:23])C)CCc3cccc(c3)OC)[O-:10].CC12CCC(=O)C(C1(CCC2=O)[O-])CCc3cccc(c3)OC.O.O

OrbPairId : 7955411, Prediction : 17.488411
CC12CCC(=O)C(C1(CC[C:20]2=[O:21])[O-:10])CCc3cccc(c3)OC.CC12CCC(=O)C(C1(CCC2=O)[O-])CCc3cccc(c3)OC.O.O

OrbPairId : 7955357, Prediction : 17.239150
[H:20][CH:21]1CC2(C(=O)CCC2(C([C:22]1=[O:23])CCc3cccc(c3)OC)[O-:10])C.CC12CCC(=O)C(C1(CCC2=O)[O-])CCc3cccc(c3)OC.O.O

OrbPairId : 7953665, Prediction : 16.113498
CC12CC[C:20](=[O:21])C(C1(CCC2=O)[O-:10])CCc3cccc(c3)OC.CC12CCC(=O)C(C1(CCC2=O)[O-])CCc3cccc(c3)OC.O.O

OrbPairId : 7953610, Prediction : 16.425729

OPReactantPairId: 2098, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1286, Prediction : 27.843891

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

OrbPairId : 1561012, Prediction : 36.010413
C=C[C:20]([NH2:10])([OH2+:21])O.C=CC(N)([OH2+])O.O.O

OrbPairId : 1551819, Prediction : 32.136446

OPReactantPairId: 2264, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:22](=[OH+:23])[CH:21]=[CH2:20].CC(=[OH+])C=C.[OH2:10].O

OrbPairId : 1471, Prediction : 21.416082

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

OrbPairId : 1920755, Prediction : 24.296590

OPReactantPairId: 1701, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC(C)[CH+:20]OC.CC(C)[CH+]OC.[Br-:10].[Br-]

OrbPairId : 855, Prediction : 27.745088

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

OrbPairId : 603880, Prediction : 39.229549

OPReactantPairId: 2130, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1322, Prediction : 28.056090

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

OrbPairId : 1652995, Prediction : 29.672041
C[C:20]([OH2+:21])([OH:10])OC(=O)C=C.CC([OH2+])(O)OC(=O)C=C.O.O

OrbPairId : 1652092, Prediction : 36.663486

OPReactantPairId: 2898, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2175, Prediction : 12.211042

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

OrbPairId : 4161565, Prediction : 12.462158

OPReactantPairId: 3699, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3490, Prediction : 26.810241
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3491, Prediction : 30.816446

Neg data
COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7715128, Prediction : 28.868952
COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7651731, Prediction : 26.928273
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7551495, Prediction : 27.675513

OPReactantPairId: 2592, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2571, Prediction : 20.360388

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

OrbPairId : 3318227, Prediction : 21.026293

OPReactantPairId: 1539, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 684, Prediction : 18.983264
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 685, Prediction : 21.955055

Neg data
COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 988245, Prediction : 20.347246
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 510746, Prediction : 19.062907

OPReactantPairId: 3321, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCc1ccccc1.C=CCCc1ccccc1.F

OrbPairId : 3066, Prediction : 6.446886

Neg data
[H:20][F:21].C=CCCc1ccc[cH:11][cH:10]1.C=CCCc1ccccc1.F

OrbPairId : 6071984, Prediction : 9.675920
[H:20][F:21].C=CCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCc1ccccc1.F

OrbPairId : 6000381, Prediction : 10.222591
[H:20][F:21].C=CCCc1c[cH:11][cH:10]cc1.C=CCCc1ccccc1.F

OrbPairId : 5991974, Prediction : 9.514015
[H:20][F:21].C=CCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCc1ccccc1.F

OrbPairId : 5922738, Prediction : 12.357512
[H:20][F:21].C=CCC[c:11]1[cH:10]cccc1.C=CCCc1ccccc1.F

OrbPairId : 5914738, Prediction : 11.654979

OPReactantPairId: 1509, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cc(cc2)[N+](=O)[O-])Br.c1cc2c(cc1[N+](=O)[O-])C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 649, Prediction : 27.822849

Neg data
c1cc2c(cc1[N+](=O)[O-])C([CH+:20]C=C2)Br.c1cc2c(cc1[N+](=O)[O-])C([CH+]C=C2)Br.[Br-:10].[Br-]

OrbPairId : 1391309, Prediction : 30.713953

OPReactantPairId: 3203, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data
C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 2903, Prediction : 32.716640
C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 2909, Prediction : 33.797579

Neg data
C[C+:20]=O.C[C+]=O.CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 5491502, Prediction : 33.777848

OPReactantPairId: 2357, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](c1ccccc1)([O-:10])[O:21]C(=O)CC(=O)Cc2ccccc2.CCOC(c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2

OrbPairId : 2260, Prediction : 39.415599

Neg data
CC[O:21][C:20](c1ccccc1)([O-:10])OC(=O)CC(=O)Cc2ccccc2.CCOC(c1ccccc1)([O-])OC(=O)CC(=O)Cc2ccccc2

OrbPairId : 9036693, Prediction : 39.656326

OPReactantPairId: 1515, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(C=C[C+:24]([CH:23]=[CH:22]1)N)Br.C1=C[C+](C=CC1Br)N.[Br-:10].[Br-]

OrbPairId : 657, Prediction : 31.236858

Neg data
[H:20][NH:21][C+:22]1C=CC(C=C1)Br.C1=C[C+](C=CC1Br)N.[Br-:10].[Br-]

OrbPairId : 38932, Prediction : 32.192118

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data
[H:20][OH:21].CCOC(=O)C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O

OrbPairId : 3454, Prediction : 5.018295

Neg data
CCO[C:20](=[O:21])C(C1CCCC(=C1)[O-])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.[OH2:10].O

OrbPairId : 7821206, Prediction : 5.337456
[H:20][CH2:21][C:22](=[O:23])C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)OCC.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7735098, Prediction : 5.179394
[H:20][C:21](C1CCC[C:11](=[CH:10]1)[O-:12])([C:22](=[O:23])C)C(=O)OCC.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7735029, Prediction : 9.925265
CCOC(=O)C(C1CCC[C:11](=[CH:10]1)[O-:12])[C:20](=[O:21])C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7734957, Prediction : 9.418010
[H:20][C:21](C1CCC[C:11](=[CH:10]1)[O-:12])(C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7731271, Prediction : 9.862925
CCO[C:20](=[O:21])C(C1CCC[C:11](=[CH:10]1)[O-:12])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7731197, Prediction : 12.093397
[H:20][C:21](C1CCCC(=C1)[O-:10])(C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7725627, Prediction : 7.827724
CCO[C:20](=[O:21])C(C1CCCC(=C1)[O-:10])C(=O)C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7725571, Prediction : 10.546872
[H:20][C:21](C1CCCC(=C1)[O-:10])([C:22](=[O:23])C)C(=O)OCC.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7729271, Prediction : 7.912621
CCOC(=O)C(C1CCCC(=C1)[O-:10])[C:20](=[O:21])C.CCOC(=O)C(C1CCCC(=C1)[O-])C(=O)C.O.O

OrbPairId : 7729212, Prediction : 7.458888

OPReactantPairId: 1959, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1131, Prediction : 13.932051

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

OrbPairId : 1159012, Prediction : 18.493848
[CH2:10]=[CH:11]CBr.C=C[CH2:20][Br:21].[OH3+].[OH3+]

OrbPairId : 1155200, Prediction : 15.792154

OPReactantPairId: 1522, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data
c1ccc(cc1)[C:20]2=[CH:3][Br+:21]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 664, Prediction : 11.483212

Neg data
[H:20][C:21]1=C([Br+]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 64634, Prediction : 21.033394
c1ccc(cc1)[C:21]2=C[Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63998, Prediction : 21.125335
c1ccc(cc1)C2=[CH:21][Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63898, Prediction : 20.109496
c1ccc(cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63772, Prediction : 25.871890
c1ccc(cc1)[C:20]2=[CH:21][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63550, Prediction : 13.037091
[H:20][C:21]1=[C:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63450, Prediction : 20.645663
c1cc[c:22]([cH:23]c1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 61627, Prediction : 16.812553
c1c[cH:23][c:22](cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 61434, Prediction : 25.105680

OPReactantPairId: 2231, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

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

OrbPairId : 2833, Prediction : 26.855858

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

OrbPairId : 1898239, Prediction : 27.009449
C[C:20](C)([OH2+:21])OCCO.CC(C)([OH2+])OCCO.[OH2:10].O

OrbPairId : 1818283, Prediction : 30.304967

OPReactantPairId: 1600, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([c:5]2cccc[c:6]2C=C[C+:22]1C)Br.C[C+]1C=Cc2ccccc2C1Br.[Br-:10].[Br-]

OrbPairId : 749, Prediction : 25.561422

Neg data
[H:20][CH2:21][C+:22]1C=Cc2ccccc2C1Br.C[C+]1C=Cc2ccccc2C1Br.[Br-:10].[Br-]

OrbPairId : 1511740, Prediction : 28.440189