OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1519, Prediction : -42.623182

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

OrbPairId : 64606, Prediction : -42.072724

OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : -36.518601

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 : 165311, Prediction : -34.048260

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 : -34.510369

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

OrbPairId : 2447223, Prediction : -32.342579

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : -39.148196

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

OrbPairId : 2049842, Prediction : -38.558771

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 : -19.762185

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 : 3742513, Prediction : -8.574114

OPReactantPairId: 2313, ReactionConditionsId: 3

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 : 2372, Prediction : -19.925547

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 : 3746694, Prediction : -8.232632

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 : -44.825059

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 : 851891, Prediction : -42.498742

OPReactantPairId: 1496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 1490, Prediction : -50.481977

Neg data
[H:10][CH2:11][CH+:20]C(C)(C)C.C[CH+]C(C)(C)C

OrbPairId : 36584, Prediction : -47.700362

OPReactantPairId: 3245, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3677, Prediction : -47.372872
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3678, Prediction : -47.944585

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3845202, Prediction : -47.847379

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3655, Prediction : -37.024546

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1157025, Prediction : -36.733696
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1081446, Prediction : -36.854253
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1003393, Prediction : -36.845887

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : -39.734571
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : -37.877668

Neg data
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 157032, Prediction : -37.929371

OPReactantPairId: 3251, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3687, Prediction : -46.777805

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3970038, Prediction : -46.573069

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4437, Prediction : -49.175472

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

OrbPairId : 5503915, Prediction : -43.513341
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5529197, Prediction : -47.512438

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 2, Link

Pos data
[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 : -27.732460
[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 : -28.261020

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 : 3317818, Prediction : -27.806855
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317690, Prediction : -26.822484

OPReactantPairId: 2269, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3818, Prediction : -37.397552

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

OrbPairId : 1423088, Prediction : -36.959503

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 : -36.242260

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

OrbPairId : 4834915, Prediction : -36.066662

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 2, Link

Pos data
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : -24.294846
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : -24.760860

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1724074, Prediction : -24.200249
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1723969, Prediction : -23.511636

OPReactantPairId: 3786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4425, Prediction : -37.707329

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

OrbPairId : 5467023, Prediction : -36.752814

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1947, Prediction : -36.893828

Neg data
COc1cccc2c1cccc2.COC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1147867, Prediction : -36.562797
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1071985, Prediction : -36.721790
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 994169, Prediction : -36.676159

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2359, Prediction : -31.878147

Neg data
CCC(=[OH+])c1ccccc1.CC[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2749501, Prediction : -31.410364

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3438, Prediction : -20.856005

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

OrbPairId : 4722255, Prediction : -8.902043

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1993, Prediction : -31.754870

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

OrbPairId : 934315, Prediction : -31.537253

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : -45.339126

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4199097, Prediction : -42.401959

OPReactantPairId: 3228, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)C(=O)O[C:13]2=[CH:12][CH:11]=[CH:10]C=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3642, Prediction : -37.562138
C1=CC=C(C=C1)C(=O)O[C:11]2=[CH:10]C=CC=C2.C1=CC=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3643, Prediction : -37.503396

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2.[CH:10]1=[CH:11]C=C(C=C1)C(=O)OC2=CC=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 3795388, Prediction : -37.432573

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3900, Prediction : -46.754767

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

OrbPairId : 4011979, Prediction : -44.642103

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : -31.943812

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

OrbPairId : 927319, Prediction : -31.738433

OPReactantPairId: 2431, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])C1=C(C=CC=C1)Cl.CC(=O)C1=C(C=CC=C1)Cl.[CH2:10]=[C:11](C1=C(C=CC=C1)Cl)[O-:12].C=C(C1=C(C=CC=C1)Cl)[O-]

OrbPairId : 2505, Prediction : -13.786464

Neg data
[H:20][CH2:21][C:22](=[O:23])C1=C(C=CC=C1)Cl.CC(=O)c1ccccc1Cl.C=C(c1ccccc1Cl)[O-].[CH2:10]=[C:11](C1=C(C=CC=C1)Cl)[O-:12]

OrbPairId : 3606827, Prediction : -10.748119

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2326, Prediction : -37.305015

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

OrbPairId : 1386048, Prediction : -36.840202

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2266, Prediction : -21.004932

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

OrbPairId : 4661237, Prediction : -8.585894