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 : 10.723435
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 : 11.335338

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 : 11.915341

OPReactantPairId: 2079, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C1CCCCC1CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 3760, Prediction : 15.365081

Neg data
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1536728, Prediction : 15.489799

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 : 12.310663

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 : 12.484487

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1566, Prediction : 4.195023

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

OrbPairId : 349461, Prediction : 4.343536
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 349158, Prediction : 4.855918

OPReactantPairId: 2741, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 2847, Prediction : 9.141644

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 3536219, Prediction : 9.262859

OPReactantPairId: 3379, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCOC1=CC=CC=C1.C=CCCCOC1=CC=CC=C1.F

OrbPairId : 3971, Prediction : 3.941147

Neg data
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4461528, Prediction : 6.456645

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 9.423360

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 : 9.593046
CC(C)[CH:20](CC(C(C)C)Br)[Br:21].CC(C)C(CC(C(C)C)Br)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1390814, Prediction : 9.819985

OPReactantPairId: 1961, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3633, Prediction : 6.425785

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1333176, Prediction : 7.055661

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3371, Prediction : 12.099222

Neg data
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3476871, Prediction : 12.108248

OPReactantPairId: 1934, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3631, Prediction : 6.320146

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

OrbPairId : 762195, Prediction : 7.855174
c1ccc(c(c1)O)Br.[CH:10]1=[CH:11]C(=C(C=C1)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 742180, Prediction : 6.973075

OPReactantPairId: 2674, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3472, Prediction : 10.292157

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

OrbPairId : 2523715, Prediction : 10.682848

OPReactantPairId: 1580, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3718, Prediction : 11.366691
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 3717, Prediction : 10.784644

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 86679, Prediction : 11.200374

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4182, Prediction : 2.652105

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

OrbPairId : 5049868, Prediction : 4.852074
[H:20][O:21]C(C)CC#N.CC[O-:10].CC[O-].CC(CC#N)O

OrbPairId : 5048876, Prediction : 10.470557

OPReactantPairId: 3054, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3194, Prediction : 13.396963

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

OrbPairId : 3355888, Prediction : 13.509151
CC[C:20](C)(C)[N+:21](C)(C)C.CCC(C)(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3355829, Prediction : 14.685162

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 : -0.700459

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

OrbPairId : 1232224, Prediction : 13.066996

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 6, Link

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

OrbPairId : 3915, Prediction : 2.455045

Neg data
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4139137, Prediction : 11.531341
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4139098, Prediction : 2.874626
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4136125, Prediction : 15.322107
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4136090, Prediction : 4.925749
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4135881, Prediction : 3.516324
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4126301, Prediction : 3.346569

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 3, Link

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

OrbPairId : 1687, Prediction : 10.553120
[H:20][CH:21]([C+:22](C)C)O.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 1686, Prediction : 10.595510

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

OrbPairId : 156911, Prediction : 10.990261
[H:20][CH2:21][C+:22](C)CO.CC(=C)C[OH:10].CC(=C)CO.C[C+](C)CO

OrbPairId : 189605, Prediction : 10.895809
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148397, Prediction : 11.276285

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2095, Prediction : 7.506096

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

OrbPairId : 1062180, Prediction : 10.130910

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 2834, Prediction : -5.181244

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

OrbPairId : 2751203, Prediction : -3.435379
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697116, Prediction : -4.265724

OPReactantPairId: 3146, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3516, Prediction : 20.177408

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

OrbPairId : 3597627, Prediction : 20.670000

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 : 8.639164

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

OrbPairId : 382254, Prediction : 10.372094
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 358436, Prediction : 10.237585

OPReactantPairId: 1631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1632, Prediction : 10.802156

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

OrbPairId : 254977, Prediction : 11.267937

OPReactantPairId: 1921, ReactionConditionsId: 1

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 : 1947, Prediction : 7.742109

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

OrbPairId : 1161577, Prediction : 7.997423
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038368, Prediction : 7.861344

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 : 8.549269

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 : 10.416513

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 8.608254

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

OrbPairId : 1655017, Prediction : 12.149010
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654617, Prediction : 15.578734
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1654545, Prediction : 14.271432

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 : 14.594039

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

OrbPairId : 1911322, Prediction : 15.865632

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2304, Prediction : 4.140884

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

OrbPairId : 1536063, Prediction : 7.202047

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 : 2.726025
[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 : 2.574469

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 : 2.936411

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1890, Prediction : 23.472682

Neg data
CCC(C)(C(C)Br)[OH+:21][CH3:20].CCC(C)(C(C)Br)[OH+]C.[Br-:10].[Br-]

OrbPairId : 703978, Prediction : 23.633097

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 : 12.363559

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

OrbPairId : 237130, Prediction : 13.880630

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 : 12.166086

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

OrbPairId : 2939207, Prediction : 22.193403
[H:20][CH:21](C)[CH:22]([N+](=O)[O-])[Br:23].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2939091, Prediction : 13.253633

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 3917, Prediction : 8.931210

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 401629, Prediction : 10.340342