OPReactantPairId: 2212, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2313, Prediction : 13.449674

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

OrbPairId : 1273810, Prediction : 16.239095

OPReactantPairId: 3338, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, 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 : 8.533625
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 : 10.151289

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

OrbPairId : 4057084, Prediction : 9.358658
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4043281, Prediction : 10.667962

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2035, Prediction : 22.267486

Neg data
[H:20][OH+:21][C:22](C)(C)[Br:23].CC(C)([OH2+])Br.[OH2:10].O

OrbPairId : 873447, Prediction : 23.663028

OPReactantPairId: 3337, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]OC1=CC=CC=C1.C=COC1=CC=CC=C1.F

OrbPairId : 3921, Prediction : 2.668050

Neg data
[H:20][F:21].C=COc1ccccc1.C=C[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4150633, Prediction : 3.610125

OPReactantPairId: 3231, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3646, Prediction : 9.655869

Neg data
c1ccc(cc1)C(=O)Oc2ccccc2Br.C1=CC=C(C=C1)C(=O)OC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 5446698, Prediction : 10.465446

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 : 16.955325
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 15.734132
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2986, Prediction : 18.680086

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

OrbPairId : 840728, Prediction : 18.689433

OPReactantPairId: 3389, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(=O)C1=C2C=C[CH:11]=[CH:10]C2=CC=C1.CC(=O)C1=C2C=CC=CC2=CC=C1

OrbPairId : 3980, Prediction : 10.652993

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4840510, Prediction : 10.657595

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : 8.738746

Neg data
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 22530, Prediction : 10.227455

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 : 0.849028

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

OrbPairId : 4452405, Prediction : 3.783883

OPReactantPairId: 3087, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC(C)[CH:20](CC=C(C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3342, Prediction : -11.711922

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

OrbPairId : 3503463, Prediction : -9.881240
CC(C)[CH:20](C[CH:10]=[C:11](C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3503362, Prediction : -9.127502

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : 0.697312

Neg data
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1341021, Prediction : 5.176888

OPReactantPairId: 2868, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2991, Prediction : 18.452314

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

OrbPairId : 2921732, Prediction : 21.829792

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : 0.165973

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4396204, Prediction : 3.759883

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10].CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2540, Prediction : 12.584182

Neg data
[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O.CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2353076, Prediction : 13.948106

OPReactantPairId: 3782, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][O:21]C.CO.[C-:10]#CC[O-].[C-]#CC[O-]

OrbPairId : 4420, Prediction : 22.259279
[H:20][O:21]C.CO.[C-]#CC[O-:10].[C-]#CC[O-]

OrbPairId : 4421, Prediction : 12.630174

Neg data
[H:20][O:21]C.CO.[C-:11]#[C:10]C[O-].[C-]#CC[O-]

OrbPairId : 5417320, Prediction : 13.321376

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 : 11.792209

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

OrbPairId : 637759, Prediction : 12.475959

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 : 25.212653

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

OrbPairId : 6009, Prediction : 32.972276

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][N+:21](=CCCO)C.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 2153, Prediction : 11.552362

Neg data
C[NH+:21]=[CH:20]CCO.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 1144802, Prediction : 12.617235

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 3136, Prediction : -6.132697

Neg data
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404479, Prediction : -0.169219
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4399207, Prediction : -3.368161
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323217, Prediction : -5.267889

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 : -8.862837

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

OrbPairId : 1231550, Prediction : 2.452814

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3114, Prediction : 18.401396

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

OrbPairId : 3166731, Prediction : 21.981626