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 : 7.308239
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 : 8.577664

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 : 7.574104
C[CH+]Oc1ccccc1.C[CH+:20]OC1=CC=CC=C1.C=COc1ccccc1.[CH2:10]=[CH:11]OC1=CC=CC=C1

OrbPairId : 4043281, Prediction : 12.231721

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : 9.855293
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 11.357850

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1235366, Prediction : 12.039670

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 : 12.054310

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

OrbPairId : 2853323, Prediction : 13.488966
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2853192, Prediction : 12.243562

OPReactantPairId: 3100, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
[H:10][C:11]1(CCCC([CH+:20]1)CC)C.CCC1CCCC([CH+]1)C

OrbPairId : 3420, Prediction : -4.789732
[H:10][C:11]1(CCCC([CH+:20]1)C)CC.CCC1CCCC([CH+]1)C

OrbPairId : 3421, Prediction : -4.884198

Neg data
CCC1CC[CH2:10][CH:11]([CH+:20]1)C.CCC1CCCC([CH+]1)C

OrbPairId : 3589703, Prediction : -4.532787
CC[CH:11]1[CH2:10]CCC([CH+:20]1)C.CCC1CCCC([CH+]1)C

OrbPairId : 3512373, Prediction : -4.546450

OPReactantPairId: 3427, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4030, Prediction : 6.848974
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:11]1=[CH:10]C=CC=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4032, Prediction : 8.232535

Neg data
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1

OrbPairId : 4740551, Prediction : 7.112171

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 : -0.112049

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

OrbPairId : 4396204, Prediction : 1.772916
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4351985, Prediction : 0.044397

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 1525, Prediction : 5.873056

Neg data
[H:20][Br:21].COC[CH:10]=[CH2:11].COCC=C.Br

OrbPairId : 36237, Prediction : 6.984721
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20909, Prediction : 9.811300

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].COC[CH:11]=[CH2:10].COCC=C.[OH3+]

OrbPairId : 2066, Prediction : 8.913168

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

OrbPairId : 945320, Prediction : 12.038407
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 957079, Prediction : 10.088298

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 : 15.256727

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

OrbPairId : 3513971, Prediction : 16.166295

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3671, Prediction : -0.067484

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

OrbPairId : 3962729, Prediction : -0.067479

OPReactantPairId: 1631, ReactionConditionsId: 2

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 : 3711, Prediction : 8.538771

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

OrbPairId : 251384, Prediction : 9.216609

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3475, Prediction : 15.421672

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3467758, Prediction : 19.051044

OPReactantPairId: 2173, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C(=CC=C[N-:10]1)C)N.CC1=CC=C[N-]C1N

OrbPairId : 2218, Prediction : -10.469273

Neg data
C[C:10]1=[CH:11]C=C[N-][CH:20]1[NH2:21].CC1=CC=C[N-]C1N

OrbPairId : 1195984, Prediction : -9.706600

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 1484, Prediction : 29.615984

Neg data
[H:20][CH:21]([CH+:22]C)Br.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 25950, Prediction : 30.249372

OPReactantPairId: 3796, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CC[NH2+]C(C)(C)[O-:10].CC[NH2+]C(C)(C)[O-].CO

OrbPairId : 4437, Prediction : -3.528292

Neg data
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-:10].CO.CO

OrbPairId : 5503915, Prediction : 1.586592
[H:20][NH+:21](CC)C(C)(C)[O-].CC[NH2+]C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5529197, Prediction : -2.956088

OPReactantPairId: 3329, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2+:21]O.CC(NO)[OH:10].CC(NO)O.[NH3+]O

OrbPairId : 3913, Prediction : 0.714900

Neg data
[H:20][NH2+:21]O.CC([NH:10]O)O.CC(NO)O.[NH3+]O

OrbPairId : 4056643, Prediction : 2.095906

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 : 1.357752

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

OrbPairId : 590640, Prediction : 4.125755

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2937, Prediction : 10.937558

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

OrbPairId : 2970859, Prediction : 13.785151
CC(C)[CH:20](CC=C(C)C)[Br:21].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2970819, Prediction : 12.668279

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : -4.649874

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

OrbPairId : 2525954, Prediction : 4.125755

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 28, 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 : -25.684316

Neg data
[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4409757, Prediction : -17.830181
[H:20][CH:21](CC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4409641, Prediction : -25.361575
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:20](=[O:21])O)CN

OrbPairId : 4409126, Prediction : -11.777274
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:20](=[O:21])O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4409012, Prediction : -12.423302
[H:21][CH:20](CCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4408228, Prediction : -22.708163
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)[CH2:20][NH2:21]

OrbPairId : 4407968, Prediction : -23.880812
[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 : 1.226294
[H:20][O:21]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4404382, Prediction : -6.414958
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404281, Prediction : -14.955827
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404168, Prediction : -13.262044
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4403964, Prediction : -13.227075
[H:20][CH:21](CC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4403842, Prediction : -23.670652
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 : -16.401471
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4399070, Prediction : -16.526788
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 4398721, Prediction : -16.893573
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 4382250, Prediction : -23.514420
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4328339, Prediction : -22.136899
[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 : -10.896589
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4323112, Prediction : -22.721393
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322879, Prediction : -22.962974
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 4322646, Prediction : -22.945490
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263839, Prediction : -12.764976
[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263573, Prediction : -24.630437
[H:20][CH:21](CCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263348, Prediction : -24.705485
[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 4263124, Prediction : -24.693440
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(C[C:20](=[O:21])O)CN

OrbPairId : 4269051, Prediction : -24.740380
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3533485, Prediction : -14.410740
[H:20][O:21]C(=O)CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 3498970, Prediction : -21.181993

OPReactantPairId: 1884, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2562, Prediction : 0.169677

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

OrbPairId : 595465, Prediction : 3.083678

OPReactantPairId: 2817, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2927, Prediction : 17.786693

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3024165, Prediction : 18.414399

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 : 8.710349

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

OrbPairId : 250554, Prediction : 9.398246

OPReactantPairId: 2723, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2826, Prediction : -6.133679

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

OrbPairId : 2531520, Prediction : 3.083678

OPReactantPairId: 2312, ReactionConditionsId: 1

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 : 2373, Prediction : 15.395937

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

OrbPairId : 3507404, Prediction : 16.288305

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 : 8.857882

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

OrbPairId : 61157, Prediction : 9.812104

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 37, Link

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

OrbPairId : 3155, Prediction : -25.669412

Neg data
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)C[C:20](=[O:21])O

OrbPairId : 4607558, Prediction : -22.322959
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599334, Prediction : -11.116641
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4599194, Prediction : -22.909029
[H:20][NH:21]CCCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4599053, Prediction : -22.909029
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598928, Prediction : -23.059932
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598666, Prediction : -23.165589
[H:20][CH:21](CCC(=O)O)CN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598384, Prediction : -25.220854
[H:20][CH:21](CCN)CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 4598111, Prediction : -23.038472
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4530950, Prediction : -24.924933
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4523124, Prediction : -12.984034
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4522843, Prediction : -24.817664
[H:20][NH:21]CCCC[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4522711, Prediction : -24.817664
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4522577, Prediction : -24.802019
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4522274, Prediction : -24.910273
[H:20][CH:21](CCN)CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 4521701, Prediction : -24.780706
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 4361506, Prediction : -23.692952
[H:20][O:21]C(=O)CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4361378, Prediction : -23.692952
[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4396336, Prediction : -18.033308
[H:20][CH:21](CCC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4396196, Prediction : -25.192299
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:20](=[O:21])O

OrbPairId : 4395692, Prediction : -11.945985
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:20](=[O:21])O.C(CCN)CC(=O)O

OrbPairId : 4395568, Prediction : -10.731752
[H:21][CH:20](CCCC(=O)O)[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4394790, Prediction : -22.767355
C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(C[CH2:20][NH2:21])CC(=O)O

OrbPairId : 4394533, Prediction : -23.959097
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388946, Prediction : 1.032662
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388813, Prediction : 1.032662
[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388677, Prediction : -15.130128
[H:20][CH:21](CCCC(=O)O)N.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388557, Prediction : -13.333305
[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388328, Prediction : -13.432659
[H:20][CH:21](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4388201, Prediction : -21.382973
[H:20][CH:21](CCC(=O)O)CN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4388077, Prediction : -15.728999
[H:20][CH:21](CCN)CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4387823, Prediction : -13.315875
[H:20][CH:21](CC[NH2:10])CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4387696, Prediction : -23.752408
C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382884, Prediction : -16.356609
[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382734, Prediction : -16.482477
[H:20][CH:21]1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4382354, Prediction : -16.849362
[H:20][O:21]C(=O)CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3557632, Prediction : -21.410410
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 3597484, Prediction : -14.626790

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 : 23.559956

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 : 4722255, Prediction : 25.757838

OPReactantPairId: 2423, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2497, Prediction : 7.705994

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

OrbPairId : 1767461, Prediction : 7.800917

OPReactantPairId: 2394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 3389, Prediction : -1.336434

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1813698, Prediction : 0.438284

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 : 26.778407

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

OrbPairId : 62155, Prediction : 29.219051

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 2466, Prediction : -2.660295

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1812271, Prediction : -0.754567

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12].C1CCC(=CC1)O.C1=CC=[NH+]C=C1

OrbPairId : 4412, Prediction : -17.783606

Neg data
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CCC(=CC1)[OH:10]

OrbPairId : 5779671, Prediction : -13.170941
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : -10.832640
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:10](=[CH:11]C1)O

OrbPairId : 5729018, Prediction : -16.899972

OPReactantPairId: 3022, ReactionConditionsId: 3

NumPos: 1, numNeg: 8, Link

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

OrbPairId : 3156, Prediction : -25.483533

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

OrbPairId : 3988950, Prediction : -20.778390
C[C:20](=[O:10])[OH:21].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3963691, Prediction : -25.247848
C[C:11](=[O:10])O.C[C:20](=[O:21])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3957046, Prediction : -23.377101
[H:20][O:21]C(=O)C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3956234, Prediction : -11.780029
[H:20][O:21]C(=O)C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987880, Prediction : -9.921935
[H:20][CH2:21]C(=O)O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3987773, Prediction : -23.797237
[H:20][O:21]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3463010, Prediction : -13.710899
[H:20][O:21]C(=O)C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 3438502, Prediction : -20.442980

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 : 10.123710

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

OrbPairId : 240858, Prediction : 11.098042

OPReactantPairId: 2215, ReactionConditionsId: 3

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 : 2266, Prediction : 23.306663

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 : 4661237, Prediction : 25.724456

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : 9.880991
CC(=C)CC[OH:10].CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 1690, Prediction : 8.536847

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

OrbPairId : 177959, Prediction : 8.590862