OPReactantPairId: 3121, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3482, Prediction : 7.729413

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

OrbPairId : 3562196, Prediction : 8.142232

OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 8.265712

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 162667, Prediction : 10.887139
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 154479, Prediction : 9.993886

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2689, Prediction : 14.290919

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

OrbPairId : 2281593, Prediction : 14.415260

OPReactantPairId: 2621, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data
C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10].CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2715, Prediction : 4.642268

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2560956, Prediction : 8.204843
[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-:10]C)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2560890, Prediction : 8.204843
[H:20][CH2:21][C:22](CCC=C[N-]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 2567732, Prediction : 6.286700
[H:20][CH2:21][C:22](CCC=C[N-:10]C)([NH+:23]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567663, Prediction : 6.286700
C[C:20](CCC=C[N-:10]C)([NH+:21]1CCCC1)O.CC(CCC=C[N-]C)([NH+]1CCCC1)O

OrbPairId : 2567533, Prediction : 6.085883

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1935, Prediction : 7.559881

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

OrbPairId : 683942, Prediction : 10.812756

OPReactantPairId: 3018, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[NH:10]C1=CC=CC=C1.CNC1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3152, Prediction : 1.906614

Neg data
CNc1ccccc1.C[NH:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3350379, Prediction : 6.045297

OPReactantPairId: 1593, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:10][C:11](C)(C=O)[CH+:20]C.C[CH+]C(C)C=O

OrbPairId : 1593, Prediction : 3.459198

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

OrbPairId : 74315, Prediction : 3.498567

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1596, Prediction : 3.353034

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

OrbPairId : 130434, Prediction : 3.942606
CC[CH+:20]C(C)[CH:11]=[O:10].CC[CH+]C(C)C=O

OrbPairId : 113102, Prediction : 3.424349

OPReactantPairId: 2178, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC(=O)C=C(CC1=CC=CC=C1)O.[NH2-:10].[NH2-]

OrbPairId : 2223, Prediction : 15.170438

Neg data
CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O.[NH2-:10].[NH2-]

OrbPairId : 1952059, Prediction : 17.326860

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 : 4.365654

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 : 4.611173

OPReactantPairId: 2044, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2078, Prediction : 5.883472

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

OrbPairId : 950966, Prediction : 8.026790
[H:20][OH2+:21].[CH2:10]=[CH:11]C=O.C=CC=O.[OH3+]

OrbPairId : 948375, Prediction : 7.520591

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1476, Prediction : 21.014199

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

OrbPairId : 89495, Prediction : 22.157389

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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 : 3297, Prediction : -4.572250

Neg data
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2751672, Prediction : -4.289291

OPReactantPairId: 3235, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3654, Prediction : -0.602530

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

OrbPairId : 3809209, Prediction : 2.033807

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3047, Prediction : 9.970224
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3046, Prediction : 10.040077

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3174916, Prediction : 10.454919

OPReactantPairId: 2021, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 3886, Prediction : 9.967732

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

OrbPairId : 938224, Prediction : 10.155143

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2279, Prediction : 13.540523

Neg data
c1ccc(cc1)CC=[OH+].C1=CC=C(C=C1)C[CH:20]=[OH+:21].[OH2:10].O

OrbPairId : 1601546, Prediction : 14.680846

OPReactantPairId: 3408, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1

OrbPairId : 4003, Prediction : 11.146287

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4793920, Prediction : 11.336205

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2732, Prediction : -5.330331

Neg data
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10].[CH2:20]=[CH:21]C(=O)O

OrbPairId : 2568296, Prediction : -5.080979
[H:20][O:21]C(=O)C=C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10]

OrbPairId : 2568210, Prediction : -5.011365
[H:20][O:21]C(=O)C=C.C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2413666, Prediction : -4.602837
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O.C=CC(=O)O

OrbPairId : 2403139, Prediction : -4.398356

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : 7.398953

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 382254, Prediction : 9.701792
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 358436, Prediction : 9.624023

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3637, Prediction : 4.079072

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

OrbPairId : 639966, Prediction : 6.680297

OPReactantPairId: 3546, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4155, Prediction : 7.495337

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

OrbPairId : 4993618, Prediction : 8.033431

OPReactantPairId: 1963, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 3728, Prediction : 8.282436

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 874950, Prediction : 9.753850

OPReactantPairId: 2423, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2497, Prediction : 7.873898

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

OrbPairId : 1852971, Prediction : 8.169324

OPReactantPairId: 2133, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2172, Prediction : 14.677916

Neg data
[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 1128862, Prediction : 14.917840

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : 13.620972

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

OrbPairId : 935014, Prediction : 15.110898

OPReactantPairId: 3299, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3824, Prediction : 9.605586
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3822, Prediction : 9.844942

Neg data
[CH2+]c1ccccc1.[CH2+:20]C1=CC=CC=C1.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 4027687, Prediction : 9.703177

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1728, Prediction : -1.908646

Neg data
CC[NH2:10].CCN.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 226009, Prediction : -0.771746

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2932, Prediction : 11.215559

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

OrbPairId : 2939207, Prediction : 21.287322
[H:20][CH:21](C)[CH:22]([N+](=O)[O-])[Br:23].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2939091, Prediction : 12.358696

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 9.750600

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

OrbPairId : 4540876, Prediction : 9.877861

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 1690, Prediction : 9.356148
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : 11.693296

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

OrbPairId : 240043, Prediction : 9.751600
C[C:11](=[CH2:10])CCO.CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 174602, Prediction : 10.497039

OPReactantPairId: 2735, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 2839, Prediction : 7.860278
CC[CH:20](C(C)C)[Br:21].CCC(C(C)C)Br.CC[O-:10].CC[O-]

OrbPairId : 2838, Prediction : 7.287784

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

OrbPairId : 2793365, Prediction : 7.596218

OPReactantPairId: 1578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[OH+:21].CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 1577, Prediction : 11.755381

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

OrbPairId : 50926, Prediction : 11.766322

OPReactantPairId: 1684, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1694, Prediction : 6.830406

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

OrbPairId : 323714, Prediction : 7.410720
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 307319, Prediction : 7.917862