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 : -214.187363

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 : 2131731, Prediction : -213.261157

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3879, Prediction : -202.633142

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

OrbPairId : 1938122, Prediction : -202.333723

OPReactantPairId: 2221, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, 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 : -233.248031

Neg data
[H:20][OH2+:21].COC=Cc1ccccc1.COC=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1473211, Prediction : -232.906324
[H:20][OH2+:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.[OH3+]

OrbPairId : 1325015, Prediction : -231.231794
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.[OH3+]

OrbPairId : 1377566, Prediction : -232.760760
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1353924, Prediction : -231.667224

OPReactantPairId: 2123, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].CC1=CC=CC=C1I.[NH2-:10].[NH2-]

OrbPairId : 2161, Prediction : -236.364433

Neg data
[H:20][CH2:21]C1=C(C=CC=C1)I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 1280592, Prediction : -233.541243

OPReactantPairId: 2139, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2179, Prediction : -224.059116

Neg data
C[C:20](C)([Br:21])Br.CC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1108698, Prediction : -223.354553

OPReactantPairId: 3252, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3688, Prediction : -238.767446

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4174811, Prediction : -238.651941
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4247162, Prediction : -238.340070
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4101050, Prediction : -238.335566

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 : -231.892764

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

OrbPairId : 1423088, Prediction : -230.387992

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2981, Prediction : -226.872813
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : -227.874905
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2986, Prediction : -202.907959

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

OrbPairId : 840728, Prediction : -202.780644

OPReactantPairId: 3793, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4434, Prediction : -243.158313

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

OrbPairId : 5487092, Prediction : -233.914060
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5449673, Prediction : -236.776199

OPReactantPairId: 2075, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3747, Prediction : -234.026439

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

OrbPairId : 1519707, Prediction : -231.853625

OPReactantPairId: 1739, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3641, Prediction : -231.368071

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 875379, Prediction : -231.286357
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 998636, Prediction : -230.654579
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 743481, Prediction : -230.659083

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3157, Prediction : -248.463851

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCCN

OrbPairId : 4287158, Prediction : -248.216366
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCCN

OrbPairId : 4286910, Prediction : -246.451985
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3537461, Prediction : -244.305244
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCCN

OrbPairId : 3537050, Prediction : -248.079976

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 3137, Prediction : -250.107030

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5741880, Prediction : -248.234311
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : -246.481616
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 4017170, Prediction : -244.291003
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 4016885, Prediction : -249.835575
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 4016128, Prediction : -248.077301

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][Br:21].CO[CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.Br

OrbPairId : 1489, Prediction : -235.424216

Neg data
[H:20][Br:21].COC=Cc1ccccc1.COC=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 286648, Prediction : -234.261124
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.Br

OrbPairId : 137197, Prediction : -233.345784
[H:20][Br:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.Br

OrbPairId : 97132, Prediction : -231.403405
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 170221, Prediction : -234.103666

OPReactantPairId: 3197, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[C-:10]#CCO.[C-]#CCO.[OH3+]

OrbPairId : 3581, Prediction : -215.678525

Neg data
[H:20][OH2+:21].[C-:11]#[C:10]CO.[C-]#CCO.[OH3+]

OrbPairId : 3661753, Prediction : -212.898108

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 : -232.302936

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

OrbPairId : 1889500, Prediction : -231.993587

OPReactantPairId: 2738, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10].CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2843, Prediction : -231.295424

Neg data
[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O.CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 2610121, Prediction : -229.632633

OPReactantPairId: 3799, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 4440, Prediction : -243.194808

Neg data
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 5617020, Prediction : -235.251642
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 5471397, Prediction : -238.167676

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 : -238.415172

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

OrbPairId : 4199097, Prediction : -236.692199

OPReactantPairId: 2358, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2426, Prediction : -231.748161

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

OrbPairId : 1680049, Prediction : -231.449947

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1

OrbPairId : 3986, Prediction : -231.966834

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4394048, Prediction : -231.319039
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4367037, Prediction : -231.875832
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4341448, Prediction : -231.220317

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1646, Prediction : -230.384584

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

OrbPairId : 244628, Prediction : -229.044573

OPReactantPairId: 2956, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3089, Prediction : -227.996713

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

OrbPairId : 3116815, Prediction : -226.974719

OPReactantPairId: 2075, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2112, Prediction : -233.850385

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

OrbPairId : 1485159, Prediction : -231.605970

OPReactantPairId: 1539, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1535, Prediction : -215.698943

Neg data
C[CH:20]=[CH:21][CH2+:22].CC=C[CH2+].[Br-:10].[Br-]

OrbPairId : 5251, Prediction : -214.158914

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : -202.301455

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

OrbPairId : 1940220, Prediction : -201.899406

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 : -231.651197

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

OrbPairId : 1386048, Prediction : -230.094318

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1752, Prediction : -231.420298

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 588504, Prediction : -230.694146
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : -231.337649
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 466417, Prediction : -230.699600

OPReactantPairId: 1980, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC=C[CH2+:20].CC=C[CH2+].[OH2:10].O

OrbPairId : 2009, Prediction : -221.331082

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

OrbPairId : 852956, Prediction : -213.210179