OPReactantPairId: 3121, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3482, Prediction : 19.867339

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

OrbPairId : 3562196, Prediction : 20.457113

OPReactantPairId: 2402, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2474, Prediction : 14.916974

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

OrbPairId : 1891746, Prediction : 15.036370

OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : 21.190086

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

OrbPairId : 2648964, Prediction : 23.714689

OPReactantPairId: 2918, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3048, Prediction : 20.706775

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3297953, Prediction : 20.985808

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3213, Prediction : 31.858616

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

OrbPairId : 2843088, Prediction : 32.591262

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : 17.583140

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 835608, Prediction : 18.020980

OPReactantPairId: 2221, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.[OH3+]

OrbPairId : 2271, Prediction : 18.567868

Neg data
[H:20][OH2+:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.[OH3+]

OrbPairId : 1317139, Prediction : 21.790349
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1346616, Prediction : 19.682149

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 4407, Prediction : 8.567569

Neg data
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5494901, Prediction : 9.139197

OPReactantPairId: 2674, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3472, Prediction : 19.951240

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

OrbPairId : 2523715, Prediction : 20.544475

OPReactantPairId: 3606, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH:21]C(=O)CCNC(=O)C=C.CC[O-:10].CC[O-].C=CC(=O)NCCC(=O)N

OrbPairId : 4225, Prediction : 14.363873

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

OrbPairId : 5408079, Prediction : 15.030894

OPReactantPairId: 2868, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2991, Prediction : 24.608639

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

OrbPairId : 3007252, Prediction : 27.693430
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3007218, Prediction : 26.166028

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3828, Prediction : 20.418608
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3826, Prediction : 20.149967

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 569392, Prediction : 20.386561

OPReactantPairId: 2022, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3889, Prediction : 17.385678

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

OrbPairId : 945698, Prediction : 19.144811

OPReactantPairId: 2889, ReactionConditionsId: 1

NumPos: 1, numNeg: 6, Link

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

OrbPairId : 3011, Prediction : 18.495045

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

OrbPairId : 3111273, Prediction : 18.701152
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-:10])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3112306, Prediction : 19.223316
C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3112181, Prediction : 20.732204
C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3112126, Prediction : 23.240743
[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050765, Prediction : 23.420795
C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3050698, Prediction : 24.151361

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2304, Prediction : 12.722891

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

OrbPairId : 1536063, Prediction : 16.612254

OPReactantPairId: 2358, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3534, Prediction : 22.687111

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

OrbPairId : 1761423, Prediction : 23.088873

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 2466, Prediction : 9.039446

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1791107, Prediction : 9.328853

OPReactantPairId: 1828, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1848, Prediction : 18.867770

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

OrbPairId : 474266, Prediction : 21.181681
[H:20][CH:21]([CH:22]=[OH+:23])O.C(C=[OH+])O.C(C=O)[OH:10].C(C=O)O

OrbPairId : 480622, Prediction : 20.864626

OPReactantPairId: 3429, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4031, Prediction : 26.980453

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

OrbPairId : 4454109, Prediction : 29.611600
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 33.482634

OPReactantPairId: 3108, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3465, Prediction : 20.108455

Neg data
[H-].[H-:10].[H:20][CH:21](C1=CC=CC=C1)C(=O)CC(=O)NC.CNC(=O)CC(=O)Cc1ccccc1

OrbPairId : 4406078, Prediction : 20.247992

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2114, Prediction : 21.207729

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1426426, Prediction : 21.838711

OPReactantPairId: 1690, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1700, Prediction : 12.830433

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

OrbPairId : 203602, Prediction : 13.130440

OPReactantPairId: 3655, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4277, Prediction : 23.061819

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

OrbPairId : 5282951, Prediction : 23.724597

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3114, Prediction : 24.617260

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

OrbPairId : 3243195, Prediction : 27.462559
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3243126, Prediction : 26.350913