OPReactantPairId: 3015, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3149, Prediction : -4.982521

Neg data
C[CH2:20][N+:21](C)(C)CC.CC[N+](C)(C)CC.[OH-:10].[OH-]

OrbPairId : 3277060, Prediction : -1.943303
[H:20][CH:21](C)[N+](C)(C)CC.CC[N+](C)(C)CC.[OH-:10].[OH-]

OrbPairId : 3276705, Prediction : -4.705054

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 : 2.142096

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 : 3.880814

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 : -6.495100

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

OrbPairId : 1317139, Prediction : -4.671204
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1346616, Prediction : -6.192901

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1525, Prediction : -14.177159

Neg data
[H:20][Br:21].COC[CH:10]=[CH2:11].COCC=C.Br

OrbPairId : 36292, Prediction : -13.391141
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20645, Prediction : -10.866431

OPReactantPairId: 2032, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3870, Prediction : -1.260013

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

OrbPairId : 938594, Prediction : 0.268182

OPReactantPairId: 1753, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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 : 1767, Prediction : 7.267621

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

OrbPairId : 257360, Prediction : 7.354736

OPReactantPairId: 2170, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C=CC(=C[N-:10]1)C)N.CC1=C[N-]C(C=C1)N

OrbPairId : 2215, Prediction : -19.418698

Neg data
CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1232224, Prediction : -5.344743

OPReactantPairId: 1941, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C=C2C=CC=CC2=C1Br.COC1=CC=C2C=CC=CC2=C1Br.[Br:20][Br:21].BrBr

OrbPairId : 3658, Prediction : -9.070089

Neg data
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1282859, Prediction : -8.141573

OPReactantPairId: 1724, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 3647, Prediction : -8.963381

Neg data
c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 529406, Prediction : -8.927165
c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 305555, Prediction : -8.191481
c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 244878, Prediction : -8.496162

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 : -16.212874

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

OrbPairId : 5635403, Prediction : -9.378925
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5571229, Prediction : -11.658044

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : -6.944397

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

OrbPairId : 2839362, Prediction : -4.956734

OPReactantPairId: 3544, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4153, Prediction : -0.538862

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

OrbPairId : 4900601, Prediction : 3.954215
CC=O.CC=O.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4900563, Prediction : 8.485172
CC=O.CC=O.[CH2-:10][N+](=O)[O-].[CH2-:20][N+:21](=O)[O-]

OrbPairId : 4900397, Prediction : 0.268459

OPReactantPairId: 1922, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1([CH:22]=[CH:23][C+:24](C2=CC=CC=C21)OC)Br.CO[C+]1C=CC(C2=CC=CC=C21)Br.[Br-:10].[Br-]

OrbPairId : 1948, Prediction : 6.557177

Neg data
CO[C+]1C=CC(c2c1cccc2)Br.CO[C+:20]1C=CC(C2=CC=CC=C21)Br.[Br-:10].[Br-]

OrbPairId : 1959763, Prediction : 6.887001

OPReactantPairId: 2817, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2927, Prediction : -2.574951

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3352365, Prediction : -1.488212

OPReactantPairId: 2674, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2771, Prediction : -6.982538

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

OrbPairId : 2523068, Prediction : -6.895360

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : -19.059755

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2681514, Prediction : -12.109892

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : -4.367748

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5237744, Prediction : -2.583659

OPReactantPairId: 1550, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(C)(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)(C)C1=CC=CC=C1

OrbPairId : 1546, Prediction : -6.117367

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

OrbPairId : 289024, Prediction : -5.310108

OPReactantPairId: 2469, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].[CH2:10]=[CH:11]CO.C=CCO.[OH3+]

OrbPairId : 2547, Prediction : -7.428237

Neg data
[H:20][OH2+:21].C=CC[OH:10].C=CCO.[OH3+]

OrbPairId : 1902859, Prediction : -5.424012
[H:20][OH2+:21].[CH2:11]=[CH:10]CO.C=CCO.[OH3+]

OrbPairId : 1891166, Prediction : -6.700123

OPReactantPairId: 1538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCCBr.C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 1534, Prediction : 5.737592

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

OrbPairId : 6167, Prediction : 10.789992

OPReactantPairId: 3429, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4031, Prediction : -0.393960

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

OrbPairId : 4454109, Prediction : 3.954215
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 8.485172
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-:20][N+:21](=O)[O-]

OrbPairId : 4453908, Prediction : 0.268459

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 : -4.822160

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4594596, Prediction : -4.650766
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4652958, Prediction : -4.147690
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4531277, Prediction : -3.838626

OPReactantPairId: 3095, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3403, Prediction : -11.790306

Neg data
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3608029, Prediction : -9.479668
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3625054, Prediction : -8.438940
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 3616589, Prediction : -9.497739

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.F

OrbPairId : 3997, Prediction : -17.787678

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

OrbPairId : 4354858, Prediction : -16.858488

OPReactantPairId: 3144, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3514, Prediction : 0.978738

Neg data
[H-].[H-:10].[H:20][CH:21](CO)[CH2:22][Br:23].C(CO)CBr

OrbPairId : 3597974, Prediction : 1.276706

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)N.C1=CC(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 1773, Prediction : -10.831853

Neg data
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 303414, Prediction : -8.748632

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 : -1.292200

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

OrbPairId : 908008, Prediction : -0.233072

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2760, Prediction : -20.736883

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

OrbPairId : 2482200, Prediction : -19.250050

OPReactantPairId: 1896, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1922, Prediction : -5.008583

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

OrbPairId : 646078, Prediction : -4.866375

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -20.802470

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 166711, Prediction : -12.397675

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][CH:21](C)[C:22](CC)(C(C)C)[N+:23](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3104, Prediction : -4.668023

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

OrbPairId : 3200251, Prediction : -4.435319
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200136, Prediction : -2.413067

OPReactantPairId: 2996, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3130, Prediction : 1.416961

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

OrbPairId : 3399455, Prediction : 1.485446