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 : 11.368111

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

OrbPairId : 3977268, Prediction : 12.926264

OPReactantPairId: 3263, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

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

OrbPairId : 2999, Prediction : -1.306898

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

OrbPairId : 5890975, Prediction : 1.348551
[H:20][F:21].C=CCCCOc1c[cH:11][cH:10]cc1.C=CCCCOc1ccccc1.F

OrbPairId : 5790837, Prediction : 0.846146
[H:20][F:21].C=CCCCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCOc1ccccc1.F

OrbPairId : 5801200, Prediction : 1.625100
[H:20][F:21].C=CCCCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCOc1ccccc1.F

OrbPairId : 5697756, Prediction : 2.502356
[H:20][F:21].C=CCCCO[c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5686639, Prediction : 2.890768
C=CCCC[O:12][c:11]1[cH:10]cccc1.[CH2:20]=[CH:21]CCCOc1ccccc1.F.F

OrbPairId : 5610637, Prediction : -1.293210
[CH2:20]=[CH:21]CCC[O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F.F

OrbPairId : 5610551, Prediction : 0.612261
[H:20][F:21].C=CCCC[O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5622153, Prediction : 8.463520
[H:20][F:21].C=CCC[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCCCOc1ccccc1.F

OrbPairId : 5588943, Prediction : -0.865689

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 : 11.879567
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2684, Prediction : 12.829596

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 : 11.921216
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 8919228, Prediction : 13.216452

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 : 7.369317

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

OrbPairId : 3666609, Prediction : 12.615568
C([C:20](=[OH+:21])O)Br.C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 3666510, Prediction : 14.139521
[CH2:20](C(=[OH+])O)[Br:21].C(C(=[OH+])O)Br.[OH2:10].O

OrbPairId : 3666092, Prediction : 12.879234

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 : 17.750550

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

OrbPairId : 3724375, Prediction : 24.916864

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 : 18.901595

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

OrbPairId : 7831, Prediction : 19.336540

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 : 6.104396

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

OrbPairId : 3690070, Prediction : 11.007614
[H:20][CH:21](C)[C:22](=[OH+:23])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690044, Prediction : 9.280394
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690016, Prediction : 19.643940
CCC(=[OH+])[CH2:20][Br:21].CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3690205, Prediction : 10.211802

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 : 15.515576

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

OrbPairId : 467413, Prediction : 19.744267
[H:20][OH+:21][CH2:22][CH2:23]C=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 466710, Prediction : 16.354308

OPReactantPairId: 1532, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 677, Prediction : 13.629965

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

OrbPairId : 113339, Prediction : 13.977997

OPReactantPairId: 2719, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 8.891583

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

OrbPairId : 3633561, Prediction : 9.302246
C[C:11](=[CH2:10])[O-:12].CC(=C)[O-].[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 3632920, Prediction : 10.470555

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 : 7.057321

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

OrbPairId : 658727, Prediction : 7.660318
[H:20][CH:21](CCCO)[CH:22]=[OH+:23].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 658125, Prediction : 7.691792
C(CCO)C[CH:20]=[OH+:21].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 658041, Prediction : 16.280172
C(CC[OH:10])C[CH:20]=[OH+:21].C(CCO)CC=[OH+].O.O

OrbPairId : 550449, Prediction : 10.077342

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 : 19.339911

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

OrbPairId : 361032, Prediction : 19.365779

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 : 12.183677

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

OrbPairId : 2139945, Prediction : 12.770749

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 : 3.239288

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 : 6.634773

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 : 17.935250

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

OrbPairId : 77049, Prediction : 18.264983
[H:20][CH:21](C)[C+:22](C)CC.CC[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 76976, Prediction : 21.229191

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 : 9.636153

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 : 17.050280
[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 : 11.658045
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 : 11.962723
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 : 9.713647
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 : 10.543374

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 : 7.195531

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 : 7.222023
CCOC(=O)C(C)[C:20](=[OH+:21])O.CCOC(=O)C(C)C(=[OH+])O.[OH2:10].O

OrbPairId : 5454770, Prediction : 14.212441

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 : 12.736032

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

OrbPairId : 8843847, Prediction : 14.910495
[H:20][O:21][C:22](=[NH2+:23])C.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 8843675, Prediction : 16.048610

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 : 8.817457

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 : 12.911941
[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 : 12.185609
[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 : 12.476245

OPReactantPairId: 3245, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

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

OrbPairId : 2977, Prediction : -1.303974

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

OrbPairId : 5895542, Prediction : 1.193103
[H:20][F:21].C=CCCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCCc1ccccc1.F

OrbPairId : 5796074, Prediction : 1.489603
[H:20][F:21].C=CCCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCCc1ccccc1.F

OrbPairId : 5680273, Prediction : 3.153290
[H:20][F:21].C=CCCCCc1c[cH:11][cH:10]cc1.C=CCCCCc1ccccc1.F

OrbPairId : 5784330, Prediction : 0.966458
[H:20][F:21].C=CCCCC[c:11]1[cH:10]cccc1.C=CCCCCc1ccccc1.F

OrbPairId : 5668232, Prediction : 2.788727

OPReactantPairId: 3597, ReactionConditionsId: 1

NumPos: 1, numNeg: 14

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

OrbPairId : 3374, Prediction : 5.339125

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

OrbPairId : 7031894, Prediction : 9.568457
CC([CH2:20][N+:21](=O)[O-])[O-].CC(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 7031330, Prediction : 12.524865
[H:20][CH:21]([CH:22]([CH3:23])[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7021439, Prediction : 8.448137
[CH3:21][CH:20](C[N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021294, Prediction : 7.092213
[H:20][CH:21](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7023325, Prediction : 11.644971
[H:20][CH:21](C(C)[O-:10])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7023279, Prediction : 7.563477
[H:21][CH:20](C(C)[O-])[N+](=O)[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7022419, Prediction : 7.342808
[H:20][C:21](C)([CH2:22][N+:23](=O)[O-])[O-].CC(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 7022324, Prediction : 7.439072
CC(C[N+](=O)[O-])[O-:10].CC([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 7022214, Prediction : 8.433463
CC([CH2:20][N+:21](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7022179, Prediction : 6.393740
C[CH:21]([CH2:20][N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021983, Prediction : 5.350807
[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 : 9.698146
[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 : 5.933118
[H:21][C:20](C)(C[N+](=O)[O-])[O-:10].CC(C[N+](=O)[O-])[O-].O.O

OrbPairId : 7021711, Prediction : 7.986359

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 : 18.630772

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

OrbPairId : 861498, Prediction : 21.035159
C1CCO[C:20](C1)([OH2+:21])[OH:10].C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 808380, Prediction : 27.678818
C1CC[O:10][C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 722646, Prediction : 23.881294

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 : 17.473324

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

OrbPairId : 1124178, Prediction : 23.801486
CC[NH:10][C:20](C)([OH2+:21])O.CCNC(C)([OH2+])O.O.O

OrbPairId : 1065002, Prediction : 22.255385

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 : 19.521078

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 : 30.179220
CC(=O)[O:21][C:20](C=C)([OH2+])[OH:10].CC(=O)OC(C=C)([OH2+])O.O.O

OrbPairId : 1665673, Prediction : 21.013693

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 : 6.488924

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

OrbPairId : 3959396, Prediction : 11.447355
[H:20][CH2:21][C:22](=[OH+:23])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959343, Prediction : 9.118854
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959289, Prediction : 20.222101
CC(=[OH+])[CH2:20][Br:21].CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3959654, Prediction : 10.840721

OPReactantPairId: 1792, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 951, Prediction : 6.637160

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

OrbPairId : 718949, Prediction : 7.067614
CCOC(=O)C[C:20](=[OH+:21])O.CCOC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 718370, Prediction : 14.105206

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 : 15.864492

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 : 16.298348

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 : 6.043429
[H:10][C:11]1(CCCC([CH+:20]1)C)CC.CCC1CCCC([CH+]1)C

OrbPairId : 2466, Prediction : 5.111752

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

OrbPairId : 4548471, Prediction : 5.428027
C[CH2:11][CH:10]1CCCC([CH+]1)C.CCC1CCCC([CH+:20]1)C

OrbPairId : 4396827, Prediction : 5.155161
C[CH2:10][CH:11]1CCCC([CH+:20]1)C.CCC1CCCC([CH+]1)C

OrbPairId : 4379537, Prediction : 7.009298
[CH3:11][CH2:10]C1CCCC([CH+]1)C.CCC1CCCC([CH+:20]1)C

OrbPairId : 4371512, Prediction : 5.249802

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 : 20.921595

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 : 24.574528

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 : 22.432380

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

OrbPairId : 2408464, Prediction : 22.730663

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 : 18.245738

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 : 21.365256

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 : 18.107726

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

OrbPairId : 1355066, Prediction : 21.162358
CC[N:10](CC)[C:20](C)([OH2+:21])O.CCN(CC)C(C)([OH2+])O.O.O

OrbPairId : 1245847, Prediction : 19.919830

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 : 25.970398

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 : 26.207649

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 : 6.494374

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

OrbPairId : 1316076, Prediction : 9.018948
[H:20][O:21]CCC=[OH+].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296608, Prediction : 6.867302
[H:20][CH:21](CO)[CH:22]=[OH+:23].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296392, Prediction : 12.205661
C(CO)[CH:20]=[OH+:21].C(CO)C=[OH+].[OH2:10].O

OrbPairId : 1296359, Prediction : 15.936412

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)Br)Br.C1=C[C+](C(C=C1Br)Br)N.[Br-:10].[Br-]

OrbPairId : 659, Prediction : 21.995187

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

OrbPairId : 37624, Prediction : 22.361226

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 : 7.161250

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

OrbPairId : 5353663, Prediction : 9.115461

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1071, Prediction : 6.430014

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

OrbPairId : 1048670, Prediction : 16.225249

OPReactantPairId: 1383, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 512, Prediction : 20.308535

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

OrbPairId : 30759, Prediction : 22.300764
[H:20][CH2:21][CH+:22]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 30691, Prediction : 20.863442

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 : 10.320122

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 : 11.224341

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 : 3.805287

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 : 7.156394

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 : 20.553913

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 : 24.675911

OPReactantPairId: 1672, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2780, Prediction : 18.614372

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

OrbPairId : 532255, Prediction : 18.891785

OPReactantPairId: 1856, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1022, Prediction : 12.766044

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

OrbPairId : 8853840, Prediction : 14.512935
[H:20][O:21][C:22](=[NH2+:23])CC.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 8853648, Prediction : 15.599592
[H:20][CH:21](C)[C:22](=[NH2+:23])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 8853625, Prediction : 12.947846

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 : 18.230286

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

OrbPairId : 397470, Prediction : 21.407400

OPReactantPairId: 1380, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 509, Prediction : 11.071935

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

OrbPairId : 5880, Prediction : 11.623979

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 : 16.081441

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 : 22.410640
c1ccc2c(c1)C(C=C[C+:20]2Br)Br.c1ccc2c(c1)C(C=C[C+]2Br)Br.[Br-:10].[Br-]

OrbPairId : 859789, Prediction : 20.988993

OPReactantPairId: 3558, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3327, Prediction : 6.582558

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 : 7.141825

OPReactantPairId: 2700, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].CC[O-].c1cc[c:20]([c:21](c1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F

OrbPairId : 1955, Prediction : 6.625184

Neg data
CC[O-:10].CC[O-].[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])F.c1ccc(c(c1)[N+](=O)[O-])F

OrbPairId : 3551105, Prediction : 7.469736

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 : 11.106904

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 : 11.622279

OPReactantPairId: 2017, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1193, Prediction : 18.378627

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

OrbPairId : 1429311, Prediction : 24.356440
CC[O:10][C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.O.O

OrbPairId : 1349360, Prediction : 20.608180
CCO[C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 1314588, Prediction : 18.583008

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 : 16.697308

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

OrbPairId : 1402971, Prediction : 17.035752

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 : 17.634099

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

OrbPairId : 4981, Prediction : 21.251314
[H:20][CH2:21][C+:22](CC)C(C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 4954, Prediction : 18.292412
[H:20][C:21](C)(CC)[C+:22](C)CC.CCC(C)[C+](C)CC.[Br-:10].[Br-]

OrbPairId : 4922, Prediction : 25.003672

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 : 5.066073

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

OrbPairId : 1183475, Prediction : 5.699924
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 1183401, Prediction : 6.436012
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 1183331, Prediction : 16.540864

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 : 11.878699

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

OrbPairId : 1037676, Prediction : 14.351350

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 : 18.251708

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 : 21.365256

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 : 6.527113

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

OrbPairId : 4168278, Prediction : 6.626296

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 : 5.009144

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

OrbPairId : 623653, Prediction : 5.659512
C[C:20](=[OH+:21])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 623596, Prediction : 16.788122

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 : 6.843937

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

OrbPairId : 479257, Prediction : 7.452271
C[C:20](=[OH+:21])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 478664, Prediction : 16.024665
C[C:20](=[OH+:21])[OH:10].CC(=[OH+])O.O.O

OrbPairId : 470663, Prediction : 9.896206

OPReactantPairId: 2730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2280, Prediction : 18.324886

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

OrbPairId : 3670477, Prediction : 18.508965

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 : 17.829688

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

OrbPairId : 1135105, Prediction : 24.062179
CC[NH:10][C:20](C)([OH2+:21])O.CCNC(C)([OH2+])O.O.O

OrbPairId : 1069668, Prediction : 22.615261

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 : 7.622299

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

OrbPairId : 7529070, Prediction : 7.721386

OPReactantPairId: 2020, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2849, Prediction : 7.048238

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

OrbPairId : 1376801, Prediction : 10.063354
[H:20][O:21]C(=[OH+])CC(=O)C.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1325532, Prediction : 7.654961
CC(=O)C[C:20](=[OH+:21])O.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1325045, Prediction : 15.849857

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 : 17.818842

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

OrbPairId : 953967, Prediction : 24.785765
CC[C:20]([NH2:10])([OH2+:21])O.CCC(N)([OH2+])O.O.O

OrbPairId : 932627, Prediction : 23.318902

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 : 16.931573

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

OrbPairId : 1532164, Prediction : 16.961428

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 : 15.412779

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

OrbPairId : 1335706, Prediction : 16.653851

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 : 17.763344

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 : 17.988280
[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 : 18.557640

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 : 6.987074

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

OrbPairId : 8896396, Prediction : 7.699256
C(CCO)C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 8896246, Prediction : 15.782686
C(CC[OH:10])C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.O.O

OrbPairId : 8861979, Prediction : 9.728665

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 : 17.966207

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 : 24.124081
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 : 22.717835

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 : 6.899090

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

OrbPairId : 943155, Prediction : 10.057286
[H:20][O:21]C(=[OH+])CC.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 897516, Prediction : 7.504267
CC[C:20](=[OH+:21])O.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 896707, Prediction : 15.786405

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 : 6.479873

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

OrbPairId : 913271, Prediction : 6.922350
[H:20][O:21]CCCCC(=[OH+])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 913058, Prediction : 7.019557
C(CCO)C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.[OH2:10].O

OrbPairId : 911979, Prediction : 15.465896
C(CC[OH:10])C[C:20](=[OH+:21])O.C(CCO)CC(=[OH+])O.O.O

OrbPairId : 736771, Prediction : 9.417086

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 : 17.065015

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

OrbPairId : 1974035, Prediction : 21.355256

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 : 5.537264

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

OrbPairId : 624503, Prediction : 6.300916
C[C:20](=[OH+:21])C.CC(=[OH+])C.[OH2:10].O

OrbPairId : 624441, Prediction : 17.096144

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 : 24.968485

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 : 25.248569

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 : 15.634715

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

OrbPairId : 1434428, Prediction : 19.063796

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 : 18.754694

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

OrbPairId : 5735896, Prediction : 20.308692
CCO[C:20](CNC(=O)C)([OH2+:21])[OH:10].CCOC(CNC(=O)C)([OH2+])O.O.O

OrbPairId : 5687227, Prediction : 26.516686
CC[O:10][C:20](CNC(=O)C)([OH2+:21])O.CCOC(CNC(=O)C)([OH2+])O.O.O

OrbPairId : 5520501, Prediction : 23.262533

OPReactantPairId: 1904, ReactionConditionsId: 8

NumPos: 2, numNeg: 1

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

OrbPairId : 1993, Prediction : 15.928453
[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 1990, Prediction : 5.065282

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

OrbPairId : 1060996, Prediction : 6.006857

OPReactantPairId: 1777, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 936, Prediction : 18.439876

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

OrbPairId : 681694, Prediction : 18.655438

OPReactantPairId: 3311, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

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

OrbPairId : 3053, Prediction : -1.304377

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

OrbPairId : 6136682, Prediction : 1.193103
[H:20][F:21].C=CCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCCc1ccccc1.F

OrbPairId : 6045214, Prediction : 1.489603
[H:20][F:21].C=CCCCc1c[cH:11][cH:10]cc1.C=CCCCc1ccccc1.F

OrbPairId : 6034748, Prediction : 0.966458
[H:20][F:21].C=CCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCCc1ccccc1.F

OrbPairId : 5947215, Prediction : 3.153317
[H:20][F:21].C=CCCC[c:11]1[cH:10]cccc1.C=CCCCc1ccccc1.F

OrbPairId : 5937822, Prediction : 2.788764

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 : 18.522431

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

OrbPairId : 3653788, Prediction : 22.605989

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 : 10.552087

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

OrbPairId : 2475532, Prediction : 11.949998
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2475491, Prediction : 13.131307
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)Cl.CC(=O)Cl

OrbPairId : 2475044, Prediction : 10.918971

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 : 8.127434

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 : 10.899152

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 : 18.042800

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 : 26.980539
[H:20][CH2:21][C+:22](C)C1CCCCC1(C)C.C[C+](C)C1CCCCC1(C)C.[Br-:10].[Br-]

OrbPairId : 473989, Prediction : 18.325688

OPReactantPairId: 2076, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

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 : 5.480534

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 : 7.952709
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 : 11.805971
[cH:12]1[cH:13]cc([cH:10][cH:11]1)C(c2ccccc2)(C3CC[C:20](=[OH+:21])CC3)O.c1ccc(cc1)C(c2ccccc2)(C3CCC(=[OH+])CC3)O.O.O

OrbPairId : 4298286, Prediction : 6.335457
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 : 10.154143
[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 : 5.976131
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 : 16.391649

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 : 21.193950

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

OrbPairId : 2457274, Prediction : 21.504859

OPReactantPairId: 3674, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3461, Prediction : 7.072861

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

OrbPairId : 7406434, Prediction : 7.313705

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 : 19.501021

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

OrbPairId : 7269098, Prediction : 19.841555

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 : 18.456974

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

OrbPairId : 1237440, Prediction : 21.439542
CC[N:10](CC)[C:20](C)([OH2+:21])O.CCN(CC)C(C)([OH2+])O.O.O

OrbPairId : 1197467, Prediction : 20.274364

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 : 15.363374

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

OrbPairId : 578644, Prediction : 16.691802

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 : 9.134352

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 : 16.736070
[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 : 11.028027
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 : 9.405301

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 : 28.228573
C[C+:20]=O.C[C+]=O.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 2882, Prediction : 21.631885

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

OrbPairId : 5751573, Prediction : 23.525031
C[C+:20]=O.C[C+]=O.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 5614651, Prediction : 22.215805
C[C+:20]=O.C[C+]=O.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5451190, Prediction : 23.026073

OPReactantPairId: 3698, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)[NH:10][C:11](=O)[O-:12].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 3489, Prediction : 16.219234

Neg data
[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-:10].CC(C(=O)NC(Cc1ccccc1)C(=O)OCc2ccc(cc2)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8486209, Prediction : 16.388427

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 : 12.225069

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

OrbPairId : 5351143, Prediction : 12.574918

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 : 7.102188

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

OrbPairId : 5271170, Prediction : 15.622866

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 : 18.729864

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

OrbPairId : 562485, Prediction : 26.294067
CC[NH:10][C:20](C=C)([OH2+:21])O.CCNC(C=C)([OH2+])O.O.O

OrbPairId : 455859, Prediction : 22.946127

OPReactantPairId: 3280, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

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

OrbPairId : 3016, Prediction : -1.366416

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

OrbPairId : 5891596, Prediction : 1.348077
[H:20][F:21].C=CCCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCOc1ccccc1.F

OrbPairId : 5819377, Prediction : 1.624632
[H:20][F:21].C=CCCOc1c[cH:11][cH:10]cc1.C=CCCOc1ccccc1.F

OrbPairId : 5811103, Prediction : 0.846145
[H:20][F:21].C=CCCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCOc1ccccc1.F

OrbPairId : 5736133, Prediction : 2.502380
[H:20][F:21].C=CCCO[c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5727400, Prediction : 2.890328
[H:20][F:21].C=CC[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5649093, Prediction : -0.850405
[H:20][F:21].C=CCC[O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F

OrbPairId : 5676155, Prediction : 8.463251
C=CCC[O:12][c:11]1[cH:10]cccc1.[CH2:20]=[CH:21]CCOc1ccccc1.F.F

OrbPairId : 5667147, Prediction : -1.360782
[CH2:20]=[CH:21]CC[O:12][c:11]1[cH:10]cccc1.C=CCCOc1ccccc1.F.F

OrbPairId : 5667066, Prediction : 0.095564

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 : 17.969889

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

OrbPairId : 2758054, Prediction : 23.450064
CCC[NH:10][C:20](c1ccccc1C(=O)O)([OH2+:21])O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 1281414, Prediction : 21.739646

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 : 17.809890

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

OrbPairId : 1544167, Prediction : 24.068082
C[C:20]([NH:10]C)([OH2+:21])O.CC(NC)([OH2+])O.O.O

OrbPairId : 1512845, Prediction : 22.243901

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 : 18.631975

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

OrbPairId : 5343176, Prediction : 20.992888
CC[C:20]([OH2+:21])(O)[O:10]CC.CCC([OH2+])(O)OCC.O.O

OrbPairId : 5294453, Prediction : 24.565653
CC[C:20]([OH2+:21])([OH:10])OCC.CCC([OH2+])(O)OCC.O.O

OrbPairId : 5283232, Prediction : 27.741745

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 : 15.697368

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

OrbPairId : 1823662, Prediction : 18.337637

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 : 18.268869

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 : 21.427875

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 : 12.233676

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

OrbPairId : 559362, Prediction : 12.895015

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 : 17.733991

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

OrbPairId : 1610667, Prediction : 20.032839
CC[O:10][C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].O.O

OrbPairId : 1541429, Prediction : 19.104056

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 : 12.602496

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

OrbPairId : 1454394, Prediction : 13.087735

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 : 9.979389

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

OrbPairId : 3204108, Prediction : 12.389273

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 : 12.524174

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

OrbPairId : 8958183, Prediction : 13.276916

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 : 18.946899

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

OrbPairId : 256438, Prediction : 23.676236
[H:20][CH:21]1CC(C[C+:22]1C)CC.CCC1CC[C+](C1)C.[Br-:10].[Br-]

OrbPairId : 256381, Prediction : 23.035973

OPReactantPairId: 1549, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 694, Prediction : 19.943394

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

OrbPairId : 173886, Prediction : 25.102678

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 : 25.893569

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 : 27.618309

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 : 7.915559

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

OrbPairId : 3633677, Prediction : 9.459756

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 : 17.680496

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 : 20.046489
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 : 19.135743

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 : 14.524889

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

OrbPairId : 94644, Prediction : 19.762760
[H:20][OH+:21][CH2:22][CH2:23]C(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 93816, Prediction : 15.207020

OPReactantPairId: 1808, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 969, Prediction : 6.585507

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

OrbPairId : 877847, Prediction : 6.995669
[H:20][O:21][C:22](=[O:23])CC(=[OH+])O.C(C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 877250, Prediction : 10.450213
C([C:20](=[OH+:21])O)C(=O)O.C(C(=[OH+])O)C(=O)O.[OH2:10].O

OrbPairId : 876332, Prediction : 15.050762
C([C:20](=[OH+:21])O)C(=O)[OH:10].C(C(=[OH+])O)C(=O)O.O.O

OrbPairId : 850636, Prediction : 7.108489

OPReactantPairId: 2871, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2148, Prediction : 5.338841

Neg data
[CH2:20]=[CH:21]CC[O-:10].C=CCC[O-].O.O

OrbPairId : 4036033, Prediction : 6.121047

OPReactantPairId: 3544, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 9.106288

Neg data
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 : 9.232233

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 : 17.462122

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

OrbPairId : 964004, Prediction : 24.532837
CC[C:20]([NH2:10])([OH2+:21])O.CCC(N)([OH2+])O.O.O

OrbPairId : 941096, Prediction : 23.004057

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 : 10.989657

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

OrbPairId : 3306150, Prediction : 12.479075

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 : 16.680455

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

OrbPairId : 1322782, Prediction : 17.002935

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 : 17.252576

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

OrbPairId : 389050, Prediction : 18.148226
[H:20][C:21]1(CCCC([C+:22]1C)(C)C)C.CC1CCCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 388964, Prediction : 25.157680

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 : 6.462375

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

OrbPairId : 1244561, Prediction : 8.445130
[H:20][O:21]C(=[OH+])CCO.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1199258, Prediction : 6.880172
[H:20][O:21]CCC(=[OH+])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1199142, Prediction : 6.957328
[H:20][CH:21](CO)[C:22](=[OH+:23])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1198442, Prediction : 9.343571
C(CO)[C:20](=[OH+:21])O.C(CO)C(=[OH+])O.[OH2:10].O

OrbPairId : 1198371, Prediction : 15.427605

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 : 16.631071

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

OrbPairId : 377901, Prediction : 19.508262

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 : 17.790260

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

OrbPairId : 9033, Prediction : 22.424435

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 : 6.464370

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

OrbPairId : 1442652, Prediction : 6.890592
C(C[C:20](=[OH+:21])O)C#N.C(CC(=[OH+])O)C#N.[OH2:10].O

OrbPairId : 1441614, Prediction : 15.411908

OPReactantPairId: 2152, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1347, Prediction : 10.079645

Neg data
[H:20][NH+:21](CC)CC=C([O-])OC.CC[NH2+]C[CH:10]=[C:11]([O-:12])OC.O.O

OrbPairId : 1773811, Prediction : 10.510783

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 : 16.693425

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

OrbPairId : 1973153, Prediction : 20.868839

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 : 8.894998

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

OrbPairId : 2050602, Prediction : 10.176347

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 : 17.421060

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

OrbPairId : 1109244, Prediction : 23.747913
C[C:20]([NH2:10])([OH2+:21])O.CC(N)([OH2+])O.O.O

OrbPairId : 1102563, Prediction : 22.226929

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 : 6.541450

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

OrbPairId : 1333074, Prediction : 6.955453
CC(=O)C[C:20](=[OH+:21])O.CC(=O)CC(=[OH+])O.[OH2:10].O

OrbPairId : 1332202, Prediction : 15.526863

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 : 15.397771
[H:20][CH2:21][C:22](=[OH+:23])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 1982, Prediction : 1.433769

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

OrbPairId : 480965, Prediction : 6.082096
[H:20][O:21][C:22](=[OH+:23])C.CC(=[OH+])O.[OH2:10].O

OrbPairId : 480509, Prediction : 12.385648

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 : 11.879565
c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2664, Prediction : 12.850102

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

OrbPairId : 1063455, Prediction : 12.151219
[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 : 11.941589

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 : 6.473676

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

OrbPairId : 4268904, Prediction : 6.923847

OPReactantPairId: 1792, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2795, Prediction : 7.141962

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

OrbPairId : 719482, Prediction : 14.434768

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 : 18.274748

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 : 21.427876

OPReactantPairId: 1428, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 557, Prediction : 21.021574

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

OrbPairId : 561927, Prediction : 23.953275

OPReactantPairId: 1926, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1094, Prediction : 7.726226

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

OrbPairId : 1094921, Prediction : 15.872400

OPReactantPairId: 1488, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1O)Br)Br.C1=C[C+](C(C=C1Br)Br)O.[Br-:10].[Br-]

OrbPairId : 624, Prediction : 22.364061

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

OrbPairId : 15269, Prediction : 22.991162

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 : 12.399952
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2673, Prediction : 14.919086

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

OrbPairId : 1002843, Prediction : 13.663864
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 516941, Prediction : 12.767063

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 : 2.100318

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

OrbPairId : 6060079, Prediction : 2.106637

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 : 7.040186

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

OrbPairId : 6748155, Prediction : 7.133698

OPReactantPairId: 2730, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1989, Prediction : 17.541962

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

OrbPairId : 3672268, Prediction : 17.849491

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 21.428710

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 : 23.384329
[H:20][C:21]1=CC(C=C[C+:22]1O)Br.C1=C[C+](C=CC1Br)O.[Br-:10].[Br-]

OrbPairId : 15029, Prediction : 22.173861
C1=C[C+:20](C=CC1Br)O.C1=C[C+](C=CC1Br)O.[Br-:10].[Br-]

OrbPairId : 14817, Prediction : 21.514248

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 : 18.364653

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

OrbPairId : 2756566, Prediction : 23.714629
CCC[NH:10][C:20](c1ccccc1C(=O)O)([OH2+:21])O.CCCNC(c1ccccc1C(=O)O)([OH2+])O.O.O

OrbPairId : 1285060, Prediction : 22.074613

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 : 0.745256

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

OrbPairId : 5829923, Prediction : 0.765729
[H:20][F:21].C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1.F

OrbPairId : 5824578, Prediction : 0.952283
[H:20][F:21].C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1.F

OrbPairId : 5775448, Prediction : 2.506405
[H:20][F:21].C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1.F

OrbPairId : 5770089, Prediction : 1.474623

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 : 23.241432

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

OrbPairId : 1720094, Prediction : 26.095855

OPReactantPairId: 2012, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1188, Prediction : 6.469533

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

OrbPairId : 1316962, Prediction : 15.974062

OPReactantPairId: 2037, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1219, Prediction : 11.710553

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

OrbPairId : 1458267, Prediction : 13.956215
[H:20][C:21](=C)[CH:22]=[NH+:23]C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457227, Prediction : 11.868874
C[NH+:21]=[CH:20]C=C.C[NH+]=CC=C.[OH2:10].O

OrbPairId : 1457112, Prediction : 12.903312

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 : 8.976982

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 : 13.488840
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 : 10.663277

OPReactantPairId: 3295, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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 : 6.740208

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 : 7.921776
CCOC(=O)C(C[c:11]1[cH:10]cccc1)([C:20](=[OH+:21])O)NC(=O)C.CCOC(=O)C(Cc1ccccc1)(C(=[OH+])O)NC(=O)C.O.O

OrbPairId : 6417553, Prediction : 7.409024
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 : 14.134780

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 : 7.714026

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

OrbPairId : 1936058, Prediction : 17.598300
CC[C:20](=[OH+:21])[c:11]1[cH:10]cccc1.CCC(=[OH+])c1ccccc1.O.O

OrbPairId : 1507585, Prediction : 9.251690

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 : 18.133660

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

OrbPairId : 57076, Prediction : 19.491755

OPReactantPairId: 3599, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 7.644494

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 : 8.679786

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 : 10.070512

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

OrbPairId : 2718586, Prediction : 10.599190

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 : 18.025935

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

OrbPairId : 1929805, Prediction : 19.496236
C[C:20]([OH2+:21])([OH:10])Cl.CC([OH2+])(O)Cl.O.O

OrbPairId : 1929463, Prediction : 25.111998

OPReactantPairId: 1479, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 613, Prediction : 9.894233

Neg data
[H:20][C:21]1([CH2:22][Br+:23]1)C2(CCCC2)C.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 336267, Prediction : 12.220727
[H:20][CH:21]1[CH:22]([Br+:23]1)C2(CCCC2)C.CC1(CCCC1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 335779, Prediction : 11.990141

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 : 9.206450

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

OrbPairId : 2818459, Prediction : 16.767639
CCC[NH:10]C(=O)c1ccccc1C(=[OH+])O.CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.O.O

OrbPairId : 1309819, Prediction : 10.852222
CCC[NH:10]C(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.O.O

OrbPairId : 1309680, Prediction : 14.970811

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 : 7.084551

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

OrbPairId : 5656252, Prediction : 15.930673

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 : 9.942064

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

OrbPairId : 4132650, Prediction : 12.552511

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 : 9.521261

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

OrbPairId : 2487108, Prediction : 11.285358
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)[O-:10].CC(=O)[O-].CC(=O)Cl

OrbPairId : 2487027, Prediction : 12.050452
C[C:20](=[O:21])[O-:10].CC(=O)[O-].CC(=O)Cl.CC(=O)Cl

OrbPairId : 2486131, Prediction : 10.664868

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 : 15.718145
C[CH+:20]C.C[CH+]C.CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 3080, Prediction : 16.713871

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 6103038, Prediction : 16.520911

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 : -0.240464

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

OrbPairId : 5962072, Prediction : 1.270559
[H:20][F:21].C=CO[c:13]1[cH:12][cH:11][cH:10]cc1.C=COc1ccccc1.F

OrbPairId : 5860376, Prediction : 2.506692
[H:20][F:21].C=CO[c:11]1[cH:10]cccc1.C=COc1ccccc1.F

OrbPairId : 5855162, Prediction : 2.822647
[H:20][F:21].C=COc1c[cH:13][cH:12][cH:11][cH:10]1.C=COc1ccccc1.F

OrbPairId : 5914244, Prediction : 1.548010
[H:20][F:21].C=COc1c[cH:11][cH:10]cc1.C=COc1ccccc1.F

OrbPairId : 5908907, Prediction : 0.844122
[H:20][F:21].C=C[O:12][c:11]1[cH:10]cccc1.C=COc1ccccc1.F

OrbPairId : 5822899, Prediction : 8.447087
[H:20][F:21].[CH2:10]=[CH:11][O:12]c1ccccc1.C=COc1ccccc1.F

OrbPairId : 5817040, Prediction : 7.672160
[H:20][F:21].[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1.F

OrbPairId : 5768909, Prediction : 0.631173

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 : 7.504068

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

OrbPairId : 3468343, Prediction : 9.485150

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 : 21.310894

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 : 22.844180

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 : 19.375422

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

OrbPairId : 676453, Prediction : 23.615784
CC[N:10](CC)[C:20](C=C)([OH2+:21])O.CCN(CC)C(C=C)([OH2+])O.O.O

OrbPairId : 608313, Prediction : 20.630091

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 : 12.904992

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

OrbPairId : 1447466, Prediction : 13.570648

OPReactantPairId: 1915, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1083, Prediction : 12.074492

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

OrbPairId : 1078641, Prediction : 16.362804

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 : 11.585119

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

OrbPairId : 519915, Prediction : 12.358887
[H:20][Br:21].COC=Cc1c[cH:13][cH:12][cH:11][cH:10]1.COC=Cc1ccccc1.Br

OrbPairId : 416846, Prediction : 12.413692
[H:20][Br:21].COC=Cc1c[cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 405151, Prediction : 13.094941
[H:20][Br:21].COC=C[c:13]1[cH:12][cH:11][cH:10]cc1.COC=Cc1ccccc1.Br

OrbPairId : 306452, Prediction : 14.549793
[H:20][Br:21].COC=C[c:11]1[cH:10]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 295227, Prediction : 13.534721
[H:20][Br:21].CO[CH:10]=[CH:11][c:12]1[cH:13]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 272569, Prediction : 14.395855
[H:20][Br:21].CO[CH:10]=[CH:11]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 136134, Prediction : 16.582047
[H:20][Br:21].CO[CH:13]=[CH:12][c:11]1[cH:10]cccc1.COC=Cc1ccccc1.Br

OrbPairId : 171192, Prediction : 13.646021
[H:20][Br:21].C[O:10]C=Cc1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 99222, Prediction : 13.906748
[H:20][Br:21].C[O:12][CH:11]=[CH:10]c1ccccc1.COC=Cc1ccccc1.Br

OrbPairId : 111948, Prediction : 14.962658

OPReactantPairId: 3500, ReactionConditionsId: 1

NumPos: 1, numNeg: 15

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 : 5.017342

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 : 9.148127
CC(C)([CH2:20][N+:21](=O)[O-])[O-].CC(C)(C[N+](=O)[O-])[O-].[OH2:10].O

OrbPairId : 6674611, Prediction : 11.953149
[H:20][CH:21](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6664745, Prediction : 13.120426
[H:20][CH:21](C(C)(C)[O-:10])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6664700, Prediction : 8.935620
[H:20][CH:21](C(C)(C)[O-])[N+:22](=[O:23])[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6664187, Prediction : 5.775344
[H:21][CH:20](C(C)(C)[O-])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-:10].O.O

OrbPairId : 6663823, Prediction : 7.538474
[H:21][CH:20](C(C)(C)[O-:10])[N+](=O)[O-].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6663772, Prediction : 5.064055
CC(C)(C[N+](=O)[O-])[O-:10].CC(C)([CH2:20][N+:21](=O)[O-])[O-].O.O

OrbPairId : 6663718, Prediction : 8.819016
CC(C)([CH2:20][N+:21](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6663661, Prediction : 6.765369
CC(C)(C[N+](=O)[O-])[O-:10].C[C:21](C)([CH2:20][N+](=O)[O-])[O-].O.O

OrbPairId : 6663500, Prediction : 6.190109
C[C:21](C)([CH2:20][N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6663455, Prediction : 6.313754
[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 : 9.509446
[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 : 5.722605
[CH3:21][C:20](C)(C[N+](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6662421, Prediction : 7.053575
C[C:11](C)([CH2:20][N+:21](=O)[O-])[O-:10].CC(C)(C[N+](=O)[O-])[O-].O.O

OrbPairId : 6660909, Prediction : 5.912211

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 : 18.997939

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

OrbPairId : 7608, Prediction : 19.394172

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 : 6.045780

Neg data
[H:20][C:21]1=C([Br+]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 64634, Prediction : 13.645810
c1ccc(cc1)[C:21]2=C[Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63998, Prediction : 12.734912
c1ccc(cc1)C2=[CH:21][Br+:20]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63898, Prediction : 11.960584
c1ccc(cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63772, Prediction : 16.530922
c1ccc(cc1)[C:20]2=[CH:21][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63550, Prediction : 7.403250
[H:20][C:21]1=[C:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 63450, Prediction : 13.289090
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 : 9.743777
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 : 16.685121

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 : 9.518260

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 : 11.282399
[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 : 11.007642

OPReactantPairId: 3047, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

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

OrbPairId : 2557, Prediction : 10.958110

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

OrbPairId : 4590480, Prediction : 13.083035

OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 826, Prediction : 18.259251

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

OrbPairId : 467501, Prediction : 18.335348

OPReactantPairId: 2800, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

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

OrbPairId : 2066, Prediction : 26.998555

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

OrbPairId : 3903914, Prediction : 27.439552

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 : 7.198863

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

OrbPairId : 6807386, Prediction : 7.298578

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 : 7.141348

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 : 8.442178
CC(C1CCC[C:20]1=[O:21])[O-:10].CC(C1CCCC1=O)[O-].O.O

OrbPairId : 6965198, Prediction : 7.364204

OPReactantPairId: 1686, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]c1ccccc1.CC[CH+]c1ccccc1.CC[OH:10].CCO

OrbPairId : 839, Prediction : 14.752363

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

OrbPairId : 546311, Prediction : 15.314011

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 : 7.675774

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 : 9.604321
C[C:20](=[OH+:21])[c:11]1[cH:10]cccc1.CC(=[OH+])c1ccccc1.O.O

OrbPairId : 1537273, Prediction : 9.311568
C[C:20](=[OH+:21])c1ccccc1.CC(=[OH+])c1ccccc1.[OH2:10].O

OrbPairId : 1350815, Prediction : 17.908007

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 : 11.198932
c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 796, Prediction : 12.176776

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

OrbPairId : 1018784, Prediction : 11.463238
[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 : 11.289158

OPReactantPairId: 3369, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3123, Prediction : 10.251224

Neg data
CC[O-:10].CC[O-].[CH3:20][N+:21](=O)[O-].C[N+](=O)[O-]

OrbPairId : 6126783, Prediction : 11.030859

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 : 9.151495

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

OrbPairId : 1002357, Prediction : 12.426004
c1ccc(cc1)C2[CH2:21][Br+:20]2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 994234, Prediction : 9.959927
c1ccc(cc1)[CH:21]2C[Br+:20]2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 993741, Prediction : 10.846212
[H:20][CH:21]1[CH:22]([Br+:23]1)c2ccccc2.c1ccc(cc1)C2C[Br+]2.[Br-:10].[Br-]

OrbPairId : 992234, Prediction : 12.631336
[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 : 10.218048
c1c[cH:10][c:11](cc1)C2[CH2:20][Br+:21]2.c1ccc(cc1)C2C[Br+]2.[Br-].[Br-]

OrbPairId : 320277, Prediction : 9.590656
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 : 10.301226

OPReactantPairId: 3255, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

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

OrbPairId : 2989, Prediction : -1.650397

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

OrbPairId : 5667053, Prediction : 1.342393
[H:20][F:21].C=CCOc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCOc1ccccc1.F

OrbPairId : 5602917, Prediction : 1.619009
[H:20][F:21].C=CCOc1c[cH:11][cH:10]cc1.C=CCOc1ccccc1.F

OrbPairId : 5595801, Prediction : 0.846124
[H:20][F:21].C=CCO[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCOc1ccccc1.F

OrbPairId : 5532134, Prediction : 2.503133
[H:20][F:21].C=CCO[c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5525156, Prediction : 2.885615
[H:20][F:21].C=CC[O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5482822, Prediction : 8.461743
C=CC[O:12][c:11]1[cH:10]cccc1.[CH2:20]=[CH:21]COc1ccccc1.F.F

OrbPairId : 5475701, Prediction : -1.613770
[CH2:20]=[CH:21]C[O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F.F

OrbPairId : 5475636, Prediction : -0.902268
[H:20][F:21].C=C[CH2:13][O:12][c:11]1[cH:10]cccc1.C=CCOc1ccccc1.F

OrbPairId : 5462373, Prediction : -1.477900

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 : 21.627017

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

OrbPairId : 1532339, Prediction : 24.633006

OPReactantPairId: 1920, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1089, Prediction : 18.013018

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

OrbPairId : 1180796, Prediction : 19.077587

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 : 18.275662

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

OrbPairId : 859979, Prediction : 20.880380
C1CCO[C:20](C1)([OH2+:21])[OH:10].C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 807068, Prediction : 27.393399
C1CC[O:10][C:20](C1)([OH2+:21])O.C1CCOC(C1)([OH2+])O.O.O

OrbPairId : 720965, Prediction : 23.479702

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 : 11.000307

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

OrbPairId : 964731, Prediction : 13.455532
C[C:21]1=C[Br+:20]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964558, Prediction : 12.638991
CC1=[CH:21][Br+:20]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964489, Prediction : 12.249670
C[C:21]1=[CH:20][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964435, Prediction : 16.536229
C[C:20]1=[CH:21][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964310, Prediction : 15.269448
[H:20][C:21]1=[C:22]([Br+:23]1)C.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 964256, Prediction : 12.995932

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 : 15.588729

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 : 17.255573

OPReactantPairId: 3274, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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 : 7.381089

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 : 14.346903

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 : 6.333887

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

OrbPairId : 478746, Prediction : 6.751287
C[C:20](=[OH+:21])O.CC(=[OH+])O.[OH2:10].O

OrbPairId : 478137, Prediction : 15.701132
C[C:20](=[OH+:21])[OH:10].CC(=[OH+])O.O.O

OrbPairId : 469792, Prediction : 9.733882

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 : 17.778399

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

OrbPairId : 1130691, Prediction : 24.003152
C[C:20]([NH2:10])([OH2+:21])O.CC(N)([OH2+])O.O.O

OrbPairId : 1115661, Prediction : 22.544779

OPReactantPairId: 2630, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2292, Prediction : 3.798238

Neg data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 3478596, Prediction : 4.651332

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 : 12.999858

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 : 13.140993

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 : 17.459782

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

OrbPairId : 1465648, Prediction : 19.764562

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 : 12.275787

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

OrbPairId : 1295981, Prediction : 13.312402

OPReactantPairId: 2553, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1794, Prediction : 8.954538

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

OrbPairId : 3058556, Prediction : 9.616723
CC[NH2+:21][C:20](C)([O-:10])OCC.CC[NH2+]C(C)([O-])OCC.O.O

OrbPairId : 3057832, Prediction : 12.613174

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 : 9.582445

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 : 10.499907

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 : 9.706338

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

OrbPairId : 2930558, Prediction : 17.080566
CCC[NH:10]C(=O)c1ccccc1C(=[OH+])O.CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.O.O

OrbPairId : 1331634, Prediction : 11.253306
CCC[NH:10]C(=O)c1ccccc1[C:20](=[OH+:21])O.CCCNC(=O)c1ccccc1C(=[OH+])O.O.O

OrbPairId : 1331496, Prediction : 15.287895

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 : 17.378495

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

OrbPairId : 1895615, Prediction : 18.643614
C[C:20](C)([OH2+:21])OCCO.CC(C)([OH2+])OCCO.[OH2:10].O

OrbPairId : 1817266, Prediction : 19.887024

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 : 6.898496

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 : 7.998450
CC1(CC[C:20](=[O:21])C1)[O-:10].CC1(CCC(=O)C1)[O-].O.O

OrbPairId : 7009411, Prediction : 8.115741

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 : 15.087432

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

OrbPairId : 8912968, Prediction : 16.316599

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 : 12.559684

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

OrbPairId : 3314477, Prediction : 13.329191

OPReactantPairId: 2456, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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

OrbPairId : 1686, Prediction : 15.454139

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

OrbPairId : 2633537, Prediction : 16.525290
[H:20][C:21](=C)[C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2633447, Prediction : 17.121626
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2633232, Prediction : 17.543812

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 : 8.737161

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

OrbPairId : 2366556, Prediction : 10.187097

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 : 6.553454

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

OrbPairId : 653168, Prediction : 6.980100
[H:20][CH:21](CCCO)[CH:22]=[OH+:23].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 652592, Prediction : 7.079201
C(CCO)C[CH:20]=[OH+:21].C(CCO)CC=[OH+].[OH2:10].O

OrbPairId : 652515, Prediction : 15.969595
C(CC[OH:10])C[CH:20]=[OH+:21].C(CCO)CC=[OH+].O.O

OrbPairId : 547868, Prediction : 9.772543

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 : 20.546453

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 : 22.872505
C1=C[C+:20](C(=CC1Br)Br)N.C1=C[C+](C(=CC1Br)Br)N.[Br-:10].[Br-]

OrbPairId : 391599, Prediction : 21.262945
C1=C[C+:20](C(=CC1Br)Br)[NH2:10].C1=C[C+](C(=CC1Br)Br)N.[Br-].[Br-]

OrbPairId : 343421, Prediction : 22.052940

OPReactantPairId: 2661, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : 19.675719

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

OrbPairId : 3419656, Prediction : 20.352661
[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 : 21.429014
[Li:11][c:10]1ccccc1.[Li]c1ccccc1.c1ccc(cc1)[C:20](=[O:21])CCC=O.c1ccc(cc1)C(=O)CCC=O

OrbPairId : 3396853, Prediction : 21.162849

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 : 7.332721

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 : 7.708890
CCC(C)(C(C)[C:20](=[O:21])C)[O-:10].CCC(C)(C(C)C(=O)C)[O-].O.O

OrbPairId : 7085078, Prediction : 7.807211

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 : 6.119252

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

OrbPairId : 3657928, Prediction : 8.606956
[H:20][C:21](C)([C:22](=[OH+:23])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657888, Prediction : 10.307782
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657856, Prediction : 19.558881
C[CH:20](C(=[OH+])C)[Br:21].CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3657627, Prediction : 8.362838

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 : 3.734779

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

OrbPairId : 7520743, Prediction : 6.377146

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 : 5.806269

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

OrbPairId : 1718627, Prediction : 6.329613
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1718581, Prediction : 16.239341
C1CCC(=[OH+])C(C1)CCC[NH2:10].C1CC[C:20](=[OH+:21])C(C1)CCCN.O.O

OrbPairId : 1642927, Prediction : 7.868080
C1CC[C:20](=[OH+:21])C(C1)CCC[NH2:10].C1CCC(=[OH+])C(C1)CCCN.O.O

OrbPairId : 1642883, Prediction : 12.125051

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 : 7.334666

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

OrbPairId : 3635405, Prediction : 13.161889
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 3635359, Prediction : 14.608711
[CH2:20](C=[OH+])[Br:21].C(C=[OH+])Br.[OH2:10].O

OrbPairId : 3635160, Prediction : 13.398483

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 : 17.927162

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

OrbPairId : 652672, Prediction : 18.119951
[H:20][C:21]1(CCC([C+:22]1C)(C)C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 652576, Prediction : 25.809244

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 : 18.377229

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

OrbPairId : 1930747, Prediction : 19.980727
C[C:20]([OH2+:21])([OH:10])Cl.CC([OH2+])(O)Cl.O.O

OrbPairId : 1930396, Prediction : 25.412659

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1465, Prediction : 21.237176

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

OrbPairId : 4237318, Prediction : 21.490879

OPReactantPairId: 1915, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2816, Prediction : 12.338746

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

OrbPairId : 1078651, Prediction : 16.727827

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 : 5.274150

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

OrbPairId : 1513635, Prediction : 5.797678
[H:20][OH2+:21].[CH2:10]=[CH:11]C#N.C=CC#N.[OH3+]

OrbPairId : 1512161, Prediction : 5.829508

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 : 17.936008

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

OrbPairId : 15085, Prediction : 18.274820
[H:20][C:21](C)(C)[C+:22](C)C.CC(C)[C+](C)C.[Br-:10].[Br-]

OrbPairId : 14984, Prediction : 24.426075

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 : 12.967932

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

OrbPairId : 1306394, Prediction : 14.988085

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 : 18.230847

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 : 21.407402

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 : 18.245317

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 : 21.416941

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 1088, Prediction : 12.425814

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

OrbPairId : 1122665, Prediction : 14.448607
[H:20][O:21][C:22](=[NH2+:23])C.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1122141, Prediction : 15.543903
[H:20][CH2:21][C:22](=[NH2+:23])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1122073, Prediction : 12.861606

OPReactantPairId: 2041, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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

OrbPairId : 1223, Prediction : 5.282843

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

OrbPairId : 2279156, Prediction : 5.664378
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 2279036, Prediction : 15.936040
C1CCC(=[OH+])C(C1)CCC[NH2:10].C1CC[C:20](=[OH+:21])C(C1)CCCN.O.O

OrbPairId : 2083094, Prediction : 7.464675
C1CC[C:20](=[OH+:21])C(C1)CCC[NH2:10].C1CCC(=[OH+])C(C1)CCCN.O.O

OrbPairId : 2082977, Prediction : 11.810097

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 : 9.850102

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 : 11.317004

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1695, Prediction : 10.117119

Neg data
[H:20][NH+:21](CC)CC=C(NCC)[O-].CC[NH2+]C[CH:10]=[C:11](NCC)[O-:12].O.O

OrbPairId : 2944020, Prediction : 10.184858

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 : 7.159939

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

OrbPairId : 6769842, Prediction : 7.321663

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 : 22.742092

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

OrbPairId : 1729802, Prediction : 24.599329

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 : 19.676494

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 : 21.212083

OPReactantPairId: 3499, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][N+](=O)[O-].C[N+](=O)[O-].[OH-:10].[OH-]

OrbPairId : 3263, Prediction : 17.792005

Neg data
[CH3:20][N+:21](=O)[O-].C[N+](=O)[O-].[OH-:10].[OH-]

OrbPairId : 6616294, Prediction : 18.402166

OPReactantPairId: 1448, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 578, Prediction : 12.544791

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

OrbPairId : 202095, Prediction : 12.889756

OPReactantPairId: 2105, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 1294, Prediction : 10.422394

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

OrbPairId : 1719807, Prediction : 10.981147
[cH:22]1[cH:23]cn[cH:20][cH:21]1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1718770, Prediction : 11.320107

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 : 6.389777

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

OrbPairId : 913776, Prediction : 9.895295
[H:20][O:21]C(=[OH+])CC.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 890891, Prediction : 6.803566
CC[C:20](=[OH+:21])O.CCC(=[OH+])O.[OH2:10].O

OrbPairId : 890486, Prediction : 15.468269

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 : 20.263086

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

OrbPairId : 4689399, Prediction : 21.738272

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 : 18.884563

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 : 19.743625
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 : 27.139189
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 : 23.946729

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 : 19.986967

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 : 20.622237
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 : 29.907840
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 : 24.781904
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 : 26.150944

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 : 10.897325

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 : 12.655608
[H:20][CH:21]1[CH:22]([Br+:23]1)C(C)C.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1010699, Prediction : 12.363940
[H:20][C:21](C)(C)[CH:22]1C[Br+:23]1.CC(C)C1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1010599, Prediction : 11.884786

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 : 21.963147

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 : 24.201158

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 : 18.595081

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

OrbPairId : 1118487, Prediction : 19.861149
C[C:20]([OH2+:21])([OH:10])OC=O.CC([OH2+])(O)OC=O.O.O

OrbPairId : 1117804, Prediction : 28.551057

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 : 10.252437

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 : 12.180181
[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 : 11.987249

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 : 12.972126

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

OrbPairId : 265958, Prediction : 14.686274
C(CBr)[CH:20]=[OH+:21].C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 265884, Prediction : 17.526121

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 : 6.970855

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 : 7.319862
C[C:20](=[O:21])CC(C)(C)[O-:10].CC(=O)CC(C)(C)[O-].O.O

OrbPairId : 6647697, Prediction : 7.888676

OPReactantPairId: 1777, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2791, Prediction : 18.791452

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

OrbPairId : 683030, Prediction : 18.811996

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 : 5.338372

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

OrbPairId : 4010397, Prediction : 7.380408
[H:23][CH:22](CC[O-])[O:21][H:20].C(CO)C[O-:10].O.O

OrbPairId : 4009916, Prediction : 6.190058

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 : 3.866038
[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 : 5.075214

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 : 7.236253
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 : 7.600610

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 : 10.040584

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

OrbPairId : 4015674, Prediction : 10.787618

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 : 6.508982

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

OrbPairId : 661669, Prediction : 15.680968

OPReactantPairId: 2386, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1607, Prediction : 10.172902

Neg data
[H:20][NH+:21](CC)CC=C(N(CC)CC)[O-].CC[NH2+]C[CH:10]=[C:11](N(CC)CC)[O-:12].O.O

OrbPairId : 2499713, Prediction : 10.549105

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 : 7.288178

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

OrbPairId : 7012568, Prediction : 15.685030
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 : 9.480005

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 : 14.025006

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

OrbPairId : 1535005, Prediction : 15.202769

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 : 25.017744

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 : 25.265872

OPReactantPairId: 1436, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 566, Prediction : 17.906368

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

OrbPairId : 242057, Prediction : 18.283155
[H:20][C:21]1(CCCC[C+:22]1C)C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 241976, Prediction : 25.421801
[H:20][CH:21]1CCCC([C+:22]1C)C.CC1CCCC[C+]1C.[Br-:10].[Br-]

OrbPairId : 241896, Prediction : 22.357388

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 : 17.312380

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

OrbPairId : 3647511, Prediction : 18.622924

OPReactantPairId: 3192, ReactionConditionsId: 2

NumPos: 1, numNeg: 10

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 : 5.929825

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 : 6.459355
[H:20][C:21](C)(C(=[OH+])C)C(O)(O)OCC.CCOC(C(C)C(=[OH+])C)(O)O.[OH2:10].O

OrbPairId : 5400659, Prediction : 6.017875
[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 : 6.674818
[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 : 15.492823
CCOC(C(C)[C:20](=[OH+:21])C)(O)O.CCOC(C(C)C(=[OH+])C)(O)O.[OH2:10].O

OrbPairId : 5399873, Prediction : 16.570354
CCOC(C(C)[C:20](=[OH+:21])C)([OH:10])O.CCOC(C(C)C(=[OH+])C)(O)O.O.O

OrbPairId : 5330642, Prediction : 8.714456
[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 : 6.562474
[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 : 10.234468
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 : 8.940506
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 : 13.234780

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 : 17.360713

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

OrbPairId : 1596645, Prediction : 19.879584
CC[O:10][C:20](C)(C)[OH2+:21].CCOC(C)(C)[OH2+].O.O

OrbPairId : 1532697, Prediction : 18.632035

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 : 6.582527

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

OrbPairId : 1342436, Prediction : 7.427747
c1ccc(cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 1342325, Prediction : 17.131872
[cH:10]1[cH:11][cH:12][c:13](cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].O.O

OrbPairId : 916142, Prediction : 7.183161
c1c[cH:10][c:11](cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].O.O

OrbPairId : 904602, Prediction : 8.172205

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 : 22.374435

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 : 24.119377

OPReactantPairId: 1504, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 642, Prediction : 4.044484

Neg data
CCC1([CH:20]([Br+:21]1)C)C.CCC1(C([Br+]1)C)C.C[OH:10].CO

OrbPairId : 41382, Prediction : 4.357186

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 : 11.476836

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

OrbPairId : 848845, Prediction : 12.946613

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 : 8.826312

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

OrbPairId : 1439691, Prediction : 14.207897

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 : 5.140849

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

OrbPairId : 2032931, Prediction : 6.908327
[H:20][CH:21](CO)[C:22](=[OH+:23])C.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031159, Prediction : 12.464652
[H:20][CH2:21][C:22](=[OH+:23])CCO.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031082, Prediction : 5.775083
C[C:20](=[OH+:21])CCO.CC(=[OH+])CCO.[OH2:10].O

OrbPairId : 2031001, Prediction : 16.499278
CC(=[OH+])CC[OH:10].C[C:20](=[OH+:21])CCO.O.O

OrbPairId : 2005229, Prediction : 5.748337
C[C:20](=[OH+:21])CC[OH:10].CC(=[OH+])CCO.O.O

OrbPairId : 2005166, Prediction : 9.719068

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 : 21.857050

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 : 24.155184

OPReactantPairId: 1853, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2901, Prediction : 12.444539

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

OrbPairId : 893727, Prediction : 16.764956

OPReactantPairId: 1904, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2813, Prediction : 6.936503

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

OrbPairId : 1050811, Prediction : 16.542156

OPReactantPairId: 1481, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 14.908733

Neg data
[CH3:20][C+:21]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1165875, Prediction : 14.911195
[H:20][CH2:21][C+:22]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1167095, Prediction : 20.126537
C[C+:20]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1167000, Prediction : 19.426360

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 : 4.518727

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 : 4.992646
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 : 6.701716

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 : 20.678756

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

OrbPairId : 182174, Prediction : 23.712974

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 : 18.239471

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

OrbPairId : 1116701, Prediction : 19.319611
C[C:20]([OH2+:21])([OH:10])OC=O.CC([OH2+])(O)OC=O.O.O

OrbPairId : 1115984, Prediction : 28.311623

OPReactantPairId: 2095, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 1283, Prediction : 12.950458

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

OrbPairId : 1577286, Prediction : 13.564887
[CH2:20]=[CH:21][C:22](=[OH+:23])N.C=CC(=[OH+])N.[OH2:10].O

OrbPairId : 1577150, Prediction : 12.976549

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 : 21.607349

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

OrbPairId : 5671, Prediction : 24.257705
[H:20][CH:21]1CC=CC[CH+:22]1.C1C[CH+]CC=C1.[Br-:10].[Br-]

OrbPairId : 5640, Prediction : 23.646985

OPReactantPairId: 1658, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 811, Prediction : 12.231239

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

OrbPairId : 397648, Prediction : 12.701360
[H:20][CH:21]1[CH:22]([Br+:23]1)C.CC1C[Br+]1.[Br-:10].[Br-]

OrbPairId : 397200, Prediction : 12.410748

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 : 18.237416

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

OrbPairId : 1337626, Prediction : 26.779599
CCO[C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.[OH2:10].O

OrbPairId : 1367837, Prediction : 21.183399
CC[O:10][C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.O.O

OrbPairId : 1288768, Prediction : 23.477577

OPReactantPairId: 1519, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C([C+:22]1N)Br)Br)Br.C1=C(C=C([C+](C1Br)N)Br)Br.[Br-:10].[Br-]

OrbPairId : 661, Prediction : 22.101917

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

OrbPairId : 43540, Prediction : 22.370282

OPReactantPairId: 2017, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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

OrbPairId : 2841, Prediction : 18.731719

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

OrbPairId : 1582915, Prediction : 24.662099
CC[O:10][C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.O.O

OrbPairId : 1396383, Prediction : 21.002861
CCO[C:20](CC(=O)C)([OH2+:21])O.CCOC(CC(=O)C)([OH2+])O.[OH2:10].O

OrbPairId : 1321968, Prediction : 18.739360

OPReactantPairId: 3259, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

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 : 14.289304
[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 : 7.284714

Neg data
[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 : 9.854500

OPReactantPairId: 2630, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 1879, Prediction : 2.360646

Neg data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 3486334, Prediction : 3.103904

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 : 18.956163
C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 3044, Prediction : 15.617120

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

OrbPairId : 6270293, Prediction : 17.208210
C[CH+:20]C.C[CH+]C.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 6119506, Prediction : 15.787685
C[CH+:20]C.C[CH+]C.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5947602, Prediction : 16.645093

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 : 12.185242

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

OrbPairId : 1067117, Prediction : 14.756792

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 : 18.593108

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

OrbPairId : 1307503, Prediction : 21.338864
CCO[C:20](C)([OH2+:21])[OH:10].CCOC(C)([OH2+])O.O.O

OrbPairId : 1292686, Prediction : 27.055916
CC[O:10][C:20](C)([OH2+:21])O.CCOC(C)([OH2+])O.O.O

OrbPairId : 1271708, Prediction : 23.832524

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 : 6.866255

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

OrbPairId : 6757928, Prediction : 7.316282

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 : 20.945740

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

OrbPairId : 931295, Prediction : 27.476187

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1O)Br.C1=CC([C+](C=C1)O)Br.[Br-:10].[Br-]

OrbPairId : 628, Prediction : 22.854106

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

OrbPairId : 310608, Prediction : 22.955726

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 : 16.307070

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 : 17.973968

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 : 7.228832

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 : 7.858363
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 : 7.771833

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 : 19.499015

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

OrbPairId : 1774254, Prediction : 21.042849
CCO[C:20](C=C)([OH2+:21])[OH:10].CCOC(C=C)([OH2+])O.O.O

OrbPairId : 1753490, Prediction : 29.113436
CC[O:10][C:20](C=C)([OH2+:21])O.CCOC(C=C)([OH2+])O.O.O

OrbPairId : 1710640, Prediction : 25.206081

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 : 27.945857

Neg data
C[O:10][C:20](c1ccccc1)([OH2+:21])O.COC(c1ccccc1)([OH2+])O

OrbPairId : 648649, Prediction : 28.245668

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 : 16.315484

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

OrbPairId : 1513061, Prediction : 20.585195

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 : 11.916749

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

OrbPairId : 3289963, Prediction : 13.759185

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 : -1.296437

Neg data
[H:20][F:21].C=CCc1ccc[cH:11][cH:10]1.C=CCc1ccccc1.F

OrbPairId : 5873175, Prediction : 1.154008
[H:20][F:21].C=CCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCc1ccccc1.F

OrbPairId : 5816801, Prediction : 1.451128
[H:20][F:21].C=CCc1c[cH:11][cH:10]cc1.C=CCc1ccccc1.F

OrbPairId : 5810673, Prediction : 0.964845
[H:20][F:21].C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1.F

OrbPairId : 5753306, Prediction : 3.156660
[H:20][F:21].C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1.F

OrbPairId : 5747088, Prediction : 2.759279

OPReactantPairId: 2867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2144, Prediction : 14.271547

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

OrbPairId : 4001289, Prediction : 14.498671

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 : 18.778399

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

OrbPairId : 625820, Prediction : 19.308234

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 : 13.074534

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

OrbPairId : 946916, Prediction : 14.974212
[H:20][O:21][C:22](=[NH2+:23])CC.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 946371, Prediction : 16.103766

OPReactantPairId: 1433, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]c1ccccc1.CC[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 562, Prediction : 21.273994

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

OrbPairId : 14525, Prediction : 24.211477

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 : 10.745632

Neg data
[H:20][C:21]1([CH:22]([Br+:23]1)C)CC.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121817, Prediction : 12.214898
[H:20][C:21]1([CH:22]([Br+:23]1)CC)C.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121190, Prediction : 12.212627
[H:20][CH:21](C)[CH:22]1C([Br+:23]1)C.CCC1C([Br+]1)C.[Br-:10].[Br-]

OrbPairId : 121116, Prediction : 11.623322

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 : 16.233938

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

OrbPairId : 2646370, Prediction : 17.891789
[H:20][C:21](=C)[C:22]#[N:23].C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2646191, Prediction : 18.405016
[CH2:21]=[CH:20]C#N.C=CC#N.[C-:10]#N.[C-]#N

OrbPairId : 2645761, Prediction : 18.433698

OPReactantPairId: 1926, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2942, Prediction : 8.214737

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

OrbPairId : 1097056, Prediction : 16.187302

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 : 18.266923

Neg data
[H:20][CH:21]1CCC[C+:22]1C(C)C.CC(C)[C+]1CCCC1.[Br-:10].[Br-]

OrbPairId : 207896, Prediction : 22.914789
[H:20][C:21](C)(C)[C+:22]1CCCC1.CC(C)[C+]1CCCC1.[Br-:10].[Br-]

OrbPairId : 207813, Prediction : 24.260279

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 : 20.880229

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 : 24.495626

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 : 11.597826

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

OrbPairId : 1537429, Prediction : 17.887493
C=C[C:20]#[NH+:21].C=CC#[NH+].[OH2:10].O

OrbPairId : 1537084, Prediction : 13.638634

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 : 19.293734

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

OrbPairId : 525657, Prediction : 27.648876
C=C[C:20]([OH2+])([OH:10])[Cl:21].C=CC([OH2+])(O)Cl.O.O

OrbPairId : 526032, Prediction : 22.095774

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 : 11.198934
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 652, Prediction : 12.156379

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 : 11.268913
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 403549, Prediction : 12.537925

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 : 17.453032

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

OrbPairId : 1503005, Prediction : 23.807213
C[C:20]([NH:10]C)([OH2+:21])O.CC(NC)([OH2+])O.O.O

OrbPairId : 1488566, Prediction : 21.885241

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 : 7.631202
[CH2:20]=[CH:21][C:22](=[OH+:23])O.C=CC(=[OH+])O.[OH2:10].O

OrbPairId : 1142, Prediction : 12.990062

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

OrbPairId : 464652, Prediction : 8.151820
C=C[C:20](=[OH+:21])O.C=CC(=[OH+])O.[OH2:10].O

OrbPairId : 463855, Prediction : 14.417033

OPReactantPairId: 2674, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 8.948213

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 : 11.216761

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 3381, Prediction : 6.026337

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

OrbPairId : 7026695, Prediction : 6.192804

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 : 18.408483

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

OrbPairId : 1057170, Prediction : 19.421326
CCO[C:20](CC(=O)O)([OH2+:21])[OH:10].CCOC(CC(=O)O)([OH2+])O.O.O

OrbPairId : 995539, Prediction : 25.208428
CC[O:10][C:20](CC(=O)O)([OH2+:21])O.CCOC(CC(=O)O)([OH2+])O.O.O

OrbPairId : 790717, Prediction : 21.694676

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 : 17.863364

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

OrbPairId : 5667721, Prediction : 24.070567
C[C:20]([NH:10]CC(=O)O)([OH2+:21])O.CC(NCC(=O)O)([OH2+])O.O.O

OrbPairId : 5570834, Prediction : 22.028084

OPReactantPairId: 1853, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1019, Prediction : 12.180137

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

OrbPairId : 875858, Prediction : 16.400593

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 : 14.160816
[H:20][O+:21]=C(C(C)C(=O)OCC)OCC.CCOC(=[OH+])C(C)C(=O)OCC.[OH2:10].O

OrbPairId : 2906, Prediction : 7.098686

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 : 11.211191

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 : 10.362019

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

OrbPairId : 4036971, Prediction : 12.524033

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 : 12.977928

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

OrbPairId : 4009326, Prediction : 13.369039

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 : 15.209310

Neg data
C=C[CH:20]=[OH+:21].C=CC=[OH+].[Br-:10].[Br-]

OrbPairId : 246558, Prediction : 17.517549

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 : 7.448013

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

OrbPairId : 1159012, Prediction : 11.623979
[CH2:10]=[CH:11]CBr.C=C[CH2:20][Br:21].[OH3+].[OH3+]

OrbPairId : 1155200, Prediction : 7.790589

OPReactantPairId: 3393, ReactionConditionsId: 1

NumPos: 1, numNeg: 9

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 : 9.388098

Neg data
[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6500941, Prediction : 10.636683
[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 : 10.250432
[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 : 14.330020
[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 : 10.935342
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 : 9.969079
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 : 10.321600
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 : 9.739830
[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 : 13.380764
[H:20][CH:21]=CC(=O)N.C=CC(=O)N.C=CC(=O)NCCC(=N)[O-:10].C=CC(=O)NCCC(=N)[O-]

OrbPairId : 6492095, Prediction : 9.666625

OPReactantPairId: 1546, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 692, Prediction : 18.263592

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

OrbPairId : 194390, Prediction : 21.215946

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 : 18.325445

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

OrbPairId : 1551633, Prediction : 27.279139
CCO[C:20](CCC#N)([OH2+:21])O.CCOC(CCC#N)([OH2+])O.[OH2:10].O

OrbPairId : 1612375, Prediction : 20.573643
CC[O:10][C:20](CCC#N)([OH2+:21])O.CCOC(CCC#N)([OH2+])O.O.O

OrbPairId : 1369577, Prediction : 24.021064

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 : 3.186448

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 : 3.527820
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 : 7.962812

OPReactantPairId: 2205, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1409, Prediction : 11.309401

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 : 11.538581

OPReactantPairId: 3653, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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 : 7.654642

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 : 9.040811
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 : 8.058471
[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 : 7.878066

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 : 18.678017

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

OrbPairId : 1561012, Prediction : 26.262112
C=C[C:20]([NH2:10])([OH2+:21])O.C=CC(N)([OH2+])O.O.O

OrbPairId : 1551819, Prediction : 22.982192

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 : 12.913123

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

OrbPairId : 1920755, Prediction : 15.598807

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 : 19.602478

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

OrbPairId : 603880, Prediction : 28.382194

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 : 18.273020

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 : 19.871347
C[C:20]([OH2+:21])([OH:10])OC(=O)C=C.CC([OH2+])(O)OC(=O)C=C.O.O

OrbPairId : 1652092, Prediction : 27.610177

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 : 17.351137
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3491, Prediction : 20.528121

Neg data
COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7715128, Prediction : 19.289444
COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7651731, Prediction : 17.639516
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7551495, Prediction : 18.360878

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 : 12.120832

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

OrbPairId : 3318227, Prediction : 12.887765

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 : 11.744602
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 685, Prediction : 14.227937

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

OrbPairId : 988245, Prediction : 12.990274
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 510746, Prediction : 12.093493

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 : -1.309112

Neg data
[H:20][F:21].C=CCCc1ccc[cH:11][cH:10]1.C=CCCc1ccccc1.F

OrbPairId : 6071984, Prediction : 1.193079
[H:20][F:21].C=CCCc1c[cH:13][cH:12][cH:11][cH:10]1.C=CCCc1ccccc1.F

OrbPairId : 6000381, Prediction : 1.489579
[H:20][F:21].C=CCCc1c[cH:11][cH:10]cc1.C=CCCc1ccccc1.F

OrbPairId : 5991974, Prediction : 0.966443
[H:20][F:21].C=CCC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCCc1ccccc1.F

OrbPairId : 5922738, Prediction : 3.154124
[H:20][F:21].C=CCC[c:11]1[cH:10]cccc1.C=CCCc1ccccc1.F

OrbPairId : 5914738, Prediction : 2.789882

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 : 18.236823

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 : 21.416952

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 : 22.172473
C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 2909, Prediction : 23.095135

Neg data
C[C+:20]=O.C[C+]=O.CC(=O)[c:11]1ccc2ccccc2[cH:10]1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 5491502, Prediction : 22.945969

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 : 25.920014

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 : 26.190833

OPReactantPairId: 2569, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][NH2:21].c1cc([c-:10]nc1)N.c1cc([c-]nc1)N.N

OrbPairId : 1813, Prediction : 2.678105

Neg data
[H:20][NH2:21].c1[cH:10][c:11]([c-:12]nc1)N.c1cc([c-]nc1)N.N

OrbPairId : 3137288, Prediction : 2.721801

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 : 21.022093

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 : 22.764211

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

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 : -0.430327

Neg data
[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 : 1.809069
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 : 3.114330
[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 : 1.795485
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 : 4.810653
[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 : 1.033071
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 : 3.611265
[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 : 1.038100
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 : 1.450010

OPReactantPairId: 1920, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2935, Prediction : 18.205956

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

OrbPairId : 1180553, Prediction : 19.334051

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 : 7.316554

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

OrbPairId : 511905, Prediction : 9.937551

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 : 17.751169

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

OrbPairId : 1898239, Prediction : 19.114184
C[C:20](C)([OH2+:21])OCCO.CC(C)([OH2+])OCCO.[OH2:10].O

OrbPairId : 1818283, Prediction : 20.040146

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 : 16.549538

Neg data
[H:20][CH2:21][C+:22]1C=Cc2ccccc2C1Br.C[C+]1C=Cc2ccccc2C1Br.[Br-:10].[Br-]

OrbPairId : 1511740, Prediction : 19.569319