OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=COC1=CC=CC=C1

OrbPairId : 3923, Prediction : -7.139241
C[CH+:20]OC1=CC=CC=C1.C[CH+]OC1=CC=CC=C1.C=CO[C:11]1=[CH:10]C=CC=C1.C=COC1=CC=CC=C1

OrbPairId : 3924, Prediction : -6.849647

Neg data
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4141904, Prediction : -5.750101

OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2558, Prediction : -15.503380

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1988105, Prediction : -10.519278
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988072, Prediction : -14.097389

OPReactantPairId: 2893, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3017, Prediction : 2.356306

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

OrbPairId : 3133202, Prediction : 2.693964

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 : 4.070584

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 : 6.360589

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2231, Prediction : -7.916699

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

OrbPairId : 1390951, Prediction : -7.371373

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 : -4.282047

Neg data
[H:20][C:21](CC)([N+:22](=[O:23])[O-])Br.[H:10][O-:11].CCC([N+](=O)[O-])Br.[OH-]

OrbPairId : 2939687, Prediction : -3.914944
[H:20][C:21](CC)([N+:22](=[O:23])[O-])Br.CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2939207, Prediction : 7.181152

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 : -4.754726

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

OrbPairId : 50926, Prediction : -4.375753

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : -16.165576

Neg data
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4099506, Prediction : -15.637165

OPReactantPairId: 3253, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3690, Prediction : -11.747262
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3689, Prediction : -11.930964

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

OrbPairId : 3871034, Prediction : -11.548458

OPReactantPairId: 1921, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, 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 : -10.790325

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1120483, Prediction : -10.498225
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038871, Prediction : -10.724298

OPReactantPairId: 3088, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3343, Prediction : -11.154333

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

OrbPairId : 3468354, Prediction : -11.065041

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 : -5.658907

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 : -5.409128

OPReactantPairId: 3020, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[N:10](C)C1=CC=CC=C1.CN(C)C1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3154, Prediction : -13.305251

Neg data
CN(C)c1ccccc1.C[N:12](C)[C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3357765, Prediction : -9.312786

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1909, Prediction : -14.732437

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

OrbPairId : 587759, Prediction : -10.437637

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 : -7.393742

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

OrbPairId : 945698, Prediction : -6.854308

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2694, Prediction : -7.780860

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

OrbPairId : 2276954, Prediction : -7.559043

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C1[CH:20]([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 1636, Prediction : -1.722162

Neg data
[CH2:20]1C([OH+:21]1)CCO.C1C([OH+]1)CCO.C1C(O1)CC[OH:10].C1C(O1)CCO

OrbPairId : 416762, Prediction : -1.391886
[CH2:20]1C([OH+:21]1)CC[OH:10].C1C([OH+]1)CCO.C1C(O1)CCO.C1C(O1)CCO

OrbPairId : 228649, Prediction : -0.167501

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1512, Prediction : -10.882046

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

OrbPairId : 49910, Prediction : -10.151105

OPReactantPairId: 2172, ReactionConditionsId: 6

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2216, Prediction : -21.433910

Neg data
[CH:20]1=[CH:21][CH:22]([N-][CH:11]=[CH:10]1)[NH2:23].C1=CC([N-]C=C1)N

OrbPairId : 1259059, Prediction : -20.177760
C1=CC([N-:12][CH:11]=[CH:10]1)N.C1=C[CH:20]([N-]C=C1)[NH2:21]

OrbPairId : 1242554, Prediction : -20.735611
[H:20][NH:21]C1C=C[CH:10]=[CH:11][N-:12]1.C1=CC([N-]C=C1)N

OrbPairId : 1240075, Prediction : -20.037306

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 : -1.588586

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

OrbPairId : 1911322, Prediction : -1.042895

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2493, Prediction : -5.724177

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

OrbPairId : 1850216, Prediction : -2.155211

OPReactantPairId: 1684, ReactionConditionsId: 2

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 : 3983, Prediction : -10.167827

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

OrbPairId : 360690, Prediction : -8.827876
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 344358, Prediction : -8.623049

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1543, Prediction : -15.510896

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

OrbPairId : 210244, Prediction : -14.117325

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : -5.427457

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

OrbPairId : 236752, Prediction : -4.104825

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1470, Prediction : 4.880287

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

OrbPairId : 58762, Prediction : 6.498824

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 : -1.234260

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

OrbPairId : 906894, Prediction : -0.545302

OPReactantPairId: 3239, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3668, Prediction : -11.534161
C=C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3667, Prediction : -11.994797

Neg data
C=Cc1ccccc1.[CH2:10]=[CH:11]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3832903, Prediction : -10.206947

OPReactantPairId: 2399, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2471, Prediction : 0.391284

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

OrbPairId : 3098287, Prediction : 0.581389

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 : 0.501942

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

OrbPairId : 4454109, Prediction : 3.069051
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 8.254024

OPReactantPairId: 3715, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4347, Prediction : -3.906090

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

OrbPairId : 5325924, Prediction : -2.155818

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 : -16.535551

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 : -15.864192

OPReactantPairId: 3008, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3142, Prediction : -3.707157

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

OrbPairId : 3264812, Prediction : -3.424548

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 : -12.929398

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

OrbPairId : 4104629, Prediction : -10.038037

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 : -6.639696

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 : -6.443368

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 : -17.343806

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

OrbPairId : 226009, Prediction : -16.454303

OPReactantPairId: 3044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3184, Prediction : -4.702550
[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3181, Prediction : -6.004403

Neg data
CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 3410733, Prediction : 0.509663

OPReactantPairId: 3623, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4242, Prediction : -10.690115

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

OrbPairId : 5124548, Prediction : -2.117361

OPReactantPairId: 2913, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3038, Prediction : -5.302988

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

OrbPairId : 3447025, Prediction : -3.333485