OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : -15.385595

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].CC[OH:10].CCO

OrbPairId : 428814, Prediction : -10.701241

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2689, Prediction : 2.911873

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2281593, Prediction : 3.385241

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3906, Prediction : -11.800370

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

OrbPairId : 4122252, Prediction : -2.134831
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119318, Prediction : 2.107689
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119272, Prediction : -9.377218
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119033, Prediction : -10.092911
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4105737, Prediction : -11.592977

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 : -10.054227

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

OrbPairId : 33775, Prediction : -7.426547

OPReactantPairId: 3055, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3195, Prediction : 0.154168

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

OrbPairId : 3393147, Prediction : 2.574246

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 1.410928

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 2997615, Prediction : 1.919323

OPReactantPairId: 2724, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li]C=[CH:10][Li:11].[Li]C=C[Li].C1[CH2:20][O:21]1.C1CO1

OrbPairId : 2828, Prediction : 6.658423

Neg data
[Li:21][CH:20]=[CH:10][Li:11].[Li]C=C[Li].C1CO1.C1CO1

OrbPairId : 2682552, Prediction : 9.932661

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 : -4.508944

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 : -3.189035

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 : -4.308590

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

OrbPairId : 1902859, Prediction : -2.585724
[H:20][OH2+:21].[CH2:11]=[CH:10]CO.C=CCO.[OH3+]

OrbPairId : 1891166, Prediction : -3.617590

OPReactantPairId: 1735, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1748, Prediction : -7.515139

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 442732, Prediction : -7.210668

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 : -3.301383
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 : -4.365478

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 : -3.783985

OPReactantPairId: 1941, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, 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 : -5.846611

Neg data
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1349634, Prediction : -5.711536
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1282859, Prediction : -5.112143

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2986, Prediction : 2.188090
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 4.304185
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2981, Prediction : 5.027430

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

OrbPairId : 828153, Prediction : 2.528655

OPReactantPairId: 3379, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3971, Prediction : -12.256998

Neg data
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCCOc1ccccc1.[FH:10]

OrbPairId : 4880808, Prediction : -12.241415
[H:20][F:21].C=CCCCOc1ccccc1.C=CCCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4461528, Prediction : -8.829395

OPReactantPairId: 3235, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : -11.084658

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3809209, Prediction : -8.623892

OPReactantPairId: 3399, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCCC1=CC=CC=C1.C=CCCCCC1=CC=CC=C1.F

OrbPairId : 3991, Prediction : -12.206965

Neg data
[H:20][F:21].C=CCCCCc1ccccc1.C=CCCCCc1ccccc1.[FH:10]

OrbPairId : 4986360, Prediction : -12.198920

OPReactantPairId: 2358, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(=O)O[C:20](=[O:21])CCCC[O-:10].CC(=O)OC(=O)CCCC[O-]

OrbPairId : 2426, Prediction : -0.853943

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

OrbPairId : 1757836, Prediction : -0.697092

OPReactantPairId: 1963, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 3728, Prediction : -2.988036

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 874950, Prediction : -2.033653

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 2.709408
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : 2.751557

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1644334, Prediction : 2.970694

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[Br:20][Br:21].BrBr

OrbPairId : 3637, Prediction : -7.695684

Neg data
c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 639966, Prediction : -5.249108

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 : -4.337074

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 : -3.542598

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
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 : 1670, Prediction : -4.287585
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 : 1671, Prediction : -2.598263

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

OrbPairId : 856478, Prediction : -4.276017
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822788, Prediction : -3.318458

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : -2.840399

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

OrbPairId : 63215, Prediction : -0.266017

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 0.448653

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

OrbPairId : 1760659, Prediction : 1.603449

OPReactantPairId: 3015, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : 0.097861

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

OrbPairId : 3277060, Prediction : 2.136175

OPReactantPairId: 1786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1803, Prediction : -7.570126

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 724713, Prediction : -7.446666

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 : -0.812162

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 : -0.600635

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 : 4.654261

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

OrbPairId : 4454109, Prediction : 6.229654
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 10.220315

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2114, Prediction : -2.360266

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1426426, Prediction : -1.061409

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 : -3.287952
[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 : -4.012783

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 : -3.397607

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3997, Prediction : -14.028393

Neg data
[H:20][F:21].C#Cc1ccccc1.C#Cc1ccccc1.[FH:10]

OrbPairId : 4402943, Prediction : -12.205685
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4354858, Prediction : -13.558939

OPReactantPairId: 3578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4193, Prediction : 1.003317

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

OrbPairId : 5013302, Prediction : 1.366206