OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2204, Prediction : 15.675388

Neg data
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1134172, Prediction : 16.353628

OPReactantPairId: 2818, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2928, Prediction : 12.185499

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

OrbPairId : 2951598, Prediction : 14.982737
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2951520, Prediction : 13.825849

OPReactantPairId: 3127, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3493, Prediction : 17.570698

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

OrbPairId : 3592792, Prediction : 17.834626

OPReactantPairId: 1695, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH+:21]=[CH:20]C.CC[NH+]=CC.C[OH:10].CO

OrbPairId : 1705, Prediction : 5.060426

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

OrbPairId : 157279, Prediction : 5.095781

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 4011, Prediction : 14.710852
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 4009, Prediction : 13.393460

Neg data
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822339, Prediction : 13.472283

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4026, Prediction : 3.826945

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

OrbPairId : 4434255, Prediction : 5.943905
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4402252, Prediction : 4.370736

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1879, Prediction : 13.439619
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 1876, Prediction : 13.267866

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

OrbPairId : 567922, Prediction : 13.282744

OPReactantPairId: 2909, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3034, Prediction : 12.071006

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3426048, Prediction : 12.268730

OPReactantPairId: 3299, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3824, Prediction : 13.369097
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3822, Prediction : 13.217117

Neg data
[CH2+]c1ccccc1.[CH2+:20]C1=CC=CC=C1.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 4027687, Prediction : 13.217379

OPReactantPairId: 2868, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2991, Prediction : 18.170877

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

OrbPairId : 3007252, Prediction : 19.376347
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3007218, Prediction : 19.256274

OPReactantPairId: 1751, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[C:20]1=[CH:3][Br+:21]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 1764, Prediction : 15.969784

Neg data
C[C:20]1=[CH:21][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 265430, Prediction : 17.048145
C[C:21]1=[CH:20][Br+]1.CC1=C[Br+]1.[Br-:10].[Br-]

OrbPairId : 265242, Prediction : 17.087113

OPReactantPairId: 1719, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1730, Prediction : 15.184346

Neg data
CC[CH+:20]OC.CC[CH+]OC.C[O:10]CC=C.COCC=C

OrbPairId : 211019, Prediction : 15.554500

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 : 3.279992

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

OrbPairId : 5828073, Prediction : 9.095814
[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 5607528, Prediction : 6.857331

OPReactantPairId: 2044, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C=CC=[O:10].C=CC=O.[OH3+]

OrbPairId : 2078, Prediction : 9.792186

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C=O.C=CC=O.[OH3+]

OrbPairId : 950966, Prediction : 11.584752
[H:20][OH2+:21].[CH2:10]=[CH:11]C=O.C=CC=O.[OH3+]

OrbPairId : 948375, Prediction : 10.816726

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 : 3.862915

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

OrbPairId : 587759, Prediction : 7.418575

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 : 25.660970

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

OrbPairId : 703978, Prediction : 26.057603

OPReactantPairId: 2022, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2055, Prediction : 11.137944

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

OrbPairId : 950368, Prediction : 12.100207

OPReactantPairId: 3243, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3674, Prediction : 6.267902

Neg data
CC(C)(C)c1ccccc1.CC(C)(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3961115, Prediction : 6.677714

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 : 6.705838
[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 : 6.319119

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 : 6.772992

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : 22.342948

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 3499349, Prediction : 24.081278

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 : 15.451830

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 : 15.829972

OPReactantPairId: 3221, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data
[H:20][C:21](=[N:22][O:23]C(=O)C)C(CO)O.CC(=O)[O-:10].CC(=O)[O-].CC(=O)ON=CC(CO)O

OrbPairId : 3607, Prediction : -0.692228

Neg data
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 3872990, Prediction : 1.203398
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 3872964, Prediction : 0.966924
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 3866984, Prediction : 0.883791
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 3866883, Prediction : 1.808291
[H:20][O:21]CC(C=NOC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 3866410, Prediction : -0.661591

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 : 6.939172
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 : 6.241190

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

OrbPairId : 3832903, Prediction : 7.904002

OPReactantPairId: 3491, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4100, Prediction : 14.644023
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4097, Prediction : 14.670525

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N

OrbPairId : 4844540, Prediction : 14.821168

OPReactantPairId: 2267, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 3817, Prediction : 14.695046

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

OrbPairId : 1373388, Prediction : 14.971705

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1646, Prediction : 14.770926

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

OrbPairId : 237130, Prediction : 16.253440
CCN.CCN.CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 127492, Prediction : 15.293725

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : 15.578550
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 11.324802

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 5008504, Prediction : 16.013507

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4178, Prediction : 3.168513

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

OrbPairId : 4961487, Prediction : 4.169816
[H:20][O:21]C(C)(C)CC#N.CC[O-:10].CC[O-].CC(C)(CC#N)O

OrbPairId : 4961061, Prediction : 11.193027

OPReactantPairId: 2919, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3049, Prediction : 3.924381

Neg data
Cc1ccncc1.CC1=CC=N[CH:20]=[CH:21]1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3135665, Prediction : 5.255430

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 1.470338

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

OrbPairId : 5263100, Prediction : 1.524776
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5262547, Prediction : 3.349787

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : 11.323017

Neg data
C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4491014, Prediction : 12.708018

OPReactantPairId: 1684, ReactionConditionsId: 1

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 : 1694, Prediction : 10.668395

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

OrbPairId : 323714, Prediction : 11.321739
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 307319, Prediction : 11.147243

OPReactantPairId: 3803, 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 : 4446, Prediction : 6.967225
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 : 4445, Prediction : 6.221718

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

OrbPairId : 5595387, Prediction : 7.062933