Misranked Orb Pair Display

OPReactantPairId: 2421, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 1645, Prediction : 22.366401

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2477674, Prediction : 23.885528

OPReactantPairId: 3485, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 3249, Prediction : 23.954595

Neg data

[H:20][CH2:21]C(=O)C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 6578447, Prediction : 24.209829

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 6578213, Prediction : 26.412997

OPReactantPairId: 2486, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

Cc1c[cH:10][c:11](cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1719, Prediction : 17.900908

Neg data

Cc1ccc(cc1)[OH:10].Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3257593, Prediction : 20.214841

OPReactantPairId: 3112, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CCO[C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 2640, Prediction : 44.722252

Neg data

CCO[C:20]([O-:10])([O:21]CC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5345871, Prediction : 45.365065

CC[O:21][C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5345548, Prediction : 45.371768

OPReactantPairId: 2922, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC=CC1CCCC(C1[NH:10]C)C.CC=CC1CCCC(C1NC)C.[CH3:20][I:21].CI

OrbPairId : 2200, Prediction : 27.882674

Neg data

C[CH:10]=[CH:11]C1CCCC(C1NC)C.CC=CC1CCCC(C1NC)C.[CH3:20][I:21].CI

OrbPairId : 4143396, Prediction : 28.499830

OPReactantPairId: 2824, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C(C(C)Br)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2095, Prediction : 28.689910

Neg data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C([CH:20](C)[Br:21])[O-].BrBr.BrBr

OrbPairId : 3958776, Prediction : 31.046531

C[CH:10]=[C:11]([CH:20](C)[Br:21])[O-:12].CC=C(C(C)Br)[O-].BrBr.BrBr

OrbPairId : 3958698, Prediction : 29.000726

OPReactantPairId: 2005, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C:11]1(CCC[CH+:20]1)[CH3:10].CC1(CCC[CH+]1)C

OrbPairId : 1182, Prediction : 19.965028

Neg data

CC1(C[CH2:11][CH2:10][CH+:20]1)C.CC1(CCC[CH+]1)C

OrbPairId : 1376126, Prediction : 20.030291

OPReactantPairId: 2529, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data

C=C(CC[CH2:20][Br:21])[O-:10].C=C(CCCBr)[O-]

OrbPairId : 2483, Prediction : 14.759514

Neg data

[H:20][CH:21](CC[C:11](=[CH2:10])[O-:12])Br.C=C(CCCBr)[O-]

OrbPairId : 2913659, Prediction : 15.097967

[H:20][CH:21](CC(=C)[O-])[CH2:22][Br:23].[CH2:10]=[C:11](CCCBr)[O-:12]

OrbPairId : 2913121, Prediction : 22.726188

[H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[CH2:22][Br:23].C=C(CCCBr)[O-]

OrbPairId : 2913076, Prediction : 19.397950

[CH2:10]=[C:11](CCCBr)[O-:12].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2913036, Prediction : 31.467391

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-:12].C=C(CCCBr)[O-]

OrbPairId : 2912992, Prediction : 30.789624

[H:23][CH:22](CC(=C)[O-])[CH:21]([H:20])Br.[CH2:10]=[C:11](CCCBr)[O-:12]

OrbPairId : 2912881, Prediction : 15.171929

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

OrbPairId : 2911147, Prediction : 15.911668

C=C(CCCBr)[O-:10].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2911048, Prediction : 14.989989

[CH2:10]=[C:11](CCCBr)[O-].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2881423, Prediction : 24.370778

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-].C=C(CCCBr)[O-]

OrbPairId : 2881391, Prediction : 21.812659

OPReactantPairId: 3122, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC(=O)[O:21][C:20](C)([O-:10])Oc1ccccc1.CC(=O)OC(C)([O-])Oc1ccccc1

OrbPairId : 2650, Prediction : 39.010003

Neg data

CC(=O)O[C:20](C)([O-:10])[O:21]c1ccccc1.CC(=O)OC(C)([O-])Oc1ccccc1

OrbPairId : 4994277, Prediction : 39.227049

OPReactantPairId: 2201, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 1407, Prediction : 32.201845

Neg data

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697626, Prediction : 32.565227

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693098, Prediction : 33.886169

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2675188, Prediction : 33.510934

OPReactantPairId: 1394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 523, Prediction : 29.610752

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 8901970, Prediction : 29.824286

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2965, Prediction : 14.397026

Neg data

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

OrbPairId : 5367406, Prediction : 16.339197

C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366856, Prediction : 18.084139

C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 5363509, Prediction : 16.046869

OPReactantPairId: 2118, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 1311, Prediction : 27.736608

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 1309, Prediction : 27.722831

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 3194967, Prediction : 27.867526

OPReactantPairId: 1900, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1067, Prediction : 28.775128

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1037676, Prediction : 31.268118

OPReactantPairId: 3246, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 2978, Prediction : 31.022671

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5918927, Prediction : 32.191436

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5637175, Prediction : 32.519068

OPReactantPairId: 3370, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3124, Prediction : 23.330926

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-][N+](=O)[O-:10].[CH2-][N+](=O)[O-]

OrbPairId : 6144317, Prediction : 23.394576

[H:20][CH2:21]C(=O)C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6137550, Prediction : 23.332684

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6137270, Prediction : 25.656665

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 757, Prediction : 27.549860

Neg data

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

OrbPairId : 445321, Prediction : 27.598838

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

OrbPairId : 445249, Prediction : 29.754142

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

OrbPairId : 445175, Prediction : 37.859667

CC[CH+:20]OC.CC[CH+]OC.COC[CH:10]=[CH2:11].COCC=C

OrbPairId : 367740, Prediction : 32.604307

CC[CH+:20]OC.CC[CH+]OC.COC[CH:11]=[CH2:10].COCC=C

OrbPairId : 376763, Prediction : 34.159624

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

OrbPairId : 338172, Prediction : 34.111837

OPReactantPairId: 2292, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 1501, Prediction : 24.589309

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 2029223, Prediction : 25.383260

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 873, Prediction : 31.538669

Neg data

[H:20][O+:21]=C(C=C)N(CC)CC.CCN(CC)C(=[OH+])C=C.[OH2:10].O

OrbPairId : 677053, Prediction : 33.292601

CCN(CC)[C:22](=[OH+:23])[CH:21]=[CH2:20].CCN(CC)C(=[OH+])C=C.[OH2:10].O

OrbPairId : 676460, Prediction : 34.834250

OPReactantPairId: 3037, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CC(C)[C+:20](C)CC=NC.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2542, Prediction : 34.929311

[H:20][CH:21](C=NC)[C+:22](C)C(C)C.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2540, Prediction : 31.233053

Neg data

[H:20][C:21](C)(C)[C+:22](C)CC=NC.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4596027, Prediction : 34.700308

OPReactantPairId: 2503, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)C)N=Nc2ccccc2.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1740, Prediction : 35.888618

Neg data

CC1=CC([C+:20](C=C1)N)N=Nc2ccccc2.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 2736846, Prediction : 37.164041

OPReactantPairId: 2930, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CC=CC1CCCC(C1[N:10](C)C)C.CC=CC1CCCC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 2207, Prediction : 24.092872

Neg data

C[CH:11]=[CH:10]C1CCCC(C1N(C)C)C.CC=CC1CCCC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 4195294, Prediction : 25.591076

C[CH:10]=[CH:11]C1CCCC(C1N(C)C)C.CC=CC1CCCC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 4181930, Prediction : 28.499410

OPReactantPairId: 3614, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O.[OH-:10].[OH-]

OrbPairId : 3392, Prediction : 34.682259

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)Cl)O.[OH-:10].[OH-]

OrbPairId : 7048855, Prediction : 36.598849

OPReactantPairId: 2529, ReactionConditionsId: 3

NumPos: 1, numNeg: 8

Pos data

C=C(CC[CH2:20][Br:21])[O-:10].C=C(CCCBr)[O-]

OrbPairId : 1768, Prediction : 13.477153

Neg data

[H:20][CH:21](CC(=C)[O-])[CH2:22][Br:23].[CH2:10]=[C:11](CCCBr)[O-:12]

OrbPairId : 2920301, Prediction : 20.350354

[H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[CH2:22][Br:23].C=C(CCCBr)[O-]

OrbPairId : 2920257, Prediction : 17.010165

[CH2:10]=[C:11](CCCBr)[O-:12].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2920218, Prediction : 29.955741

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-:12].C=C(CCCBr)[O-]

OrbPairId : 2920181, Prediction : 29.250863

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

OrbPairId : 2918187, Prediction : 14.483113

C=C(CCCBr)[O-:10].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2918118, Prediction : 13.710165

[CH2:10]=[C:11](CCCBr)[O-].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2887347, Prediction : 21.430559

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-].C=C(CCCBr)[O-]

OrbPairId : 2887302, Prediction : 18.810805

OPReactantPairId: 1610, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC[OH:10].CCO

OrbPairId : 759, Prediction : 29.344212

CC[CH+:20]OC.CC[CH+]OC.CC[OH:10].CCO

OrbPairId : 761, Prediction : 35.126046

Neg data

CC[CH+][O:10]C.CC[CH+:20]OC.CCO.CCO

OrbPairId : 343016, Prediction : 29.754142

CC[CH+:20][O:10]C.CC[CH+]OC.CCO.CCO

OrbPairId : 342984, Prediction : 37.859667

OPReactantPairId: 2561, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2320, Prediction : 25.439693

Neg data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11]N1CCCCC1.C=CN1CCCCC1

OrbPairId : 3074397, Prediction : 25.851795

OPReactantPairId: 1830, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CCO.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 992, Prediction : 18.658196

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[OH:10].CCO.CC=[N+](C)C

OrbPairId : 824843, Prediction : 23.109878

OPReactantPairId: 3177, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 2773, Prediction : 37.169347

Neg data

C[C+:20]=O.C[C+]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5544158, Prediction : 37.765830

C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5268718, Prediction : 38.466071

OPReactantPairId: 2933, ReactionConditionsId: 3

NumPos: 1, numNeg: 49

Pos data

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

OrbPairId : 2210, Prediction : -6.914238

Neg data

[H:10][O:11]C(=O)C.[H:20][O:21][C:22](=[O:23])C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718675, Prediction : -2.851334

[H:20][O:21][C:22](=[O:23])C.C[C:11](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693383, Prediction : -1.810546

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

OrbPairId : 4689359, Prediction : 5.832342

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

OrbPairId : 4689173, Prediction : -6.018506

[H:20][O:21][C:22](=[O:23])C.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688959, Prediction : 11.751754

[H:20][CH2:21][C:22](=[O:23])O.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688919, Prediction : -6.803557

[H:20][O:21][C:22](=O)[CH3:23].CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688854, Prediction : 2.107463

[H:20][O:21][C:22](=[O:10])[CH3:23].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688806, Prediction : -2.285597

C[C:11](=[O:10])O.C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684701, Prediction : -3.604375

[H:20][O:21][C:22](=[O:23])C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684588, Prediction : 6.376735

[H:20][CH2:21][C:22](=[O:23])O.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684552, Prediction : -6.479564

[H:20][O:21][C:22](=O)[CH3:23].C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684449, Prediction : -1.695238

[H:13][CH2:12][C:11](=[O:10])O.[H:20][O:21][C:22](=[O:23])C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4666853, Prediction : -4.803139

C[C:11](=[O:10])[OH:12].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4710063, Prediction : -2.958222

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

OrbPairId : 4705725, Prediction : -2.071375

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

OrbPairId : 4705596, Prediction : 13.852314

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705562, Prediction : -3.979344

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705446, Prediction : 4.615644

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375388, Prediction : -5.908359

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375346, Prediction : 0.792580

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375199, Prediction : 12.689942

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375137, Prediction : -2.391843

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375033, Prediction : 3.212531

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4370280, Prediction : -4.642661

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

OrbPairId : 4366000, Prediction : -0.319319

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365887, Prediction : 14.807027

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365838, Prediction : -2.409534

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365756, Prediction : 5.628298

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357434, Prediction : 10.323620

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357390, Prediction : -1.070158

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357309, Prediction : 2.214038

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4352561, Prediction : -4.857629

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348196, Prediction : -6.169503

[H:21][O:20]C(=O)C.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348108, Prediction : -4.056735

C[C:21](=O)[OH:20].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348050, Prediction : -0.342961

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347899, Prediction : 7.664618

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347833, Prediction : -3.495208

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347732, Prediction : -0.268029

CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4342462, Prediction : -6.804558

C[C:21](=O)[OH:20].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338294, Prediction : -4.459856

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338123, Prediction : 3.367497

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338082, Prediction : -6.887618

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4337986, Prediction : -3.907942

CC(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4333122, Prediction : -5.225672

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

OrbPairId : 4361366, Prediction : -1.951562

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

OrbPairId : 4361322, Prediction : -4.819785

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357696, Prediction : -3.499580

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357604, Prediction : -1.223686

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357574, Prediction : 2.513398

OPReactantPairId: 2189, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

CCOC(=O)C[C:20](=[O:21])C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1392, Prediction : 9.592065

Neg data

[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1730256, Prediction : 9.970004

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1729230, Prediction : 9.955235

CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1729146, Prediction : 12.659865

OPReactantPairId: 2409, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 1631, Prediction : 31.031315

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2646303, Prediction : 32.806371

OPReactantPairId: 2418, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCOC(=O)CC(=O)C

OrbPairId : 1647, Prediction : 27.031118

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCOC(=O)CC(=O)C

OrbPairId : 1642, Prediction : 26.976063

Neg data

CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C

OrbPairId : 2568288, Prediction : 27.528963

OPReactantPairId: 2557, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C(C)(C)CC[O-:10].CC(=O)C(C)(C)CC[O-]

OrbPairId : 1798, Prediction : 18.563435

Neg data

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

OrbPairId : 3133141, Prediction : 18.722539

OPReactantPairId: 3163, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2747, Prediction : 29.503866

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2746, Prediction : 30.575605

Neg data

CC[O:10]c1ccccc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 5024505, Prediction : 34.542183

OPReactantPairId: 3640, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3423, Prediction : 30.867728

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

OrbPairId : 3422, Prediction : 28.827170

Neg data

[H:20][CH2:21][CH:22](C(C)Br)[Br:23].CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 7090232, Prediction : 29.955310

OPReactantPairId: 2526, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1765, Prediction : 36.199309

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2869444, Prediction : 38.051728

OPReactantPairId: 3171, ReactionConditionsId: 2

NumPos: 3, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br

OrbPairId : 2764, Prediction : 29.805481

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br

OrbPairId : 2762, Prediction : 30.538622

C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br

OrbPairId : 2757, Prediction : 28.200567

Neg data

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br

OrbPairId : 5183786, Prediction : 28.211359

C[CH+:20]C.C[CH+]C.COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br

OrbPairId : 5122489, Prediction : 28.352486

OPReactantPairId: 2114, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

[H:20][C:21](C)(CC)C#N.CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1303, Prediction : 24.134420

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1642727, Prediction : 25.833063

CCC(C)[C:20]#[N:21].CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1642650, Prediction : 25.080774

OPReactantPairId: 3181, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2787, Prediction : 32.259172

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2784, Prediction : 30.893356

Neg data

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 5319062, Prediction : 31.643632

OPReactantPairId: 2648, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 2378, Prediction : 38.664407

Neg data

C[C:20](C#N)([O-:10])[O:21]C.CC(C#N)([O-])OC

OrbPairId : 3365581, Prediction : 42.408229

OPReactantPairId: 2294, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[O-:10].CC[O-].c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 1505, Prediction : 27.253394

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 3310743, Prediction : 29.190790

OPReactantPairId: 2714, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 1970, Prediction : 24.419343

Neg data

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

OrbPairId : 3653292, Prediction : 26.673085

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

OrbPairId : 3653100, Prediction : 25.730816

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

OrbPairId : 3653022, Prediction : 25.529991

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

OrbPairId : 3569942, Prediction : 27.759782

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

OrbPairId : 3569775, Prediction : 31.545878

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

OrbPairId : 3569699, Prediction : 31.288438

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

OrbPairId : 3569268, Prediction : 25.133375

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC(=O)C=C

OrbPairId : 2375, Prediction : 28.165856

Neg data

[H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC(=O)C=C

OrbPairId : 5290489, Prediction : 28.517019

OPReactantPairId: 3014, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2511, Prediction : 27.893877

Neg data

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

OrbPairId : 4581726, Prediction : 29.754142

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

OrbPairId : 4581678, Prediction : 37.859667

[H:10][C:11](C)(COC)Br.CC[CH+:20]OC.CC[CH+]OC.CC(COC)Br

OrbPairId : 4535809, Prediction : 32.760465

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

OrbPairId : 4509764, Prediction : 33.259551

CC[CH+:20]OC.CC[CH+]OC.C[CH:10]([CH2:11]OC)Br.CC(COC)Br

OrbPairId : 4476591, Prediction : 29.308822

OPReactantPairId: 3220, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.[NH2:10]O.NO

OrbPairId : 2949, Prediction : 8.350378

Neg data

C[C:20](=[O:21])C.CC(=O)C.N[OH:10].NO

OrbPairId : 5297456, Prediction : 10.868962

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 1908, Prediction : 22.022457

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 1906, Prediction : 22.016523

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 4798761, Prediction : 22.562547

OPReactantPairId: 2409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2442, Prediction : 32.614006

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 8956656, Prediction : 34.885601

OPReactantPairId: 1841, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 3043, Prediction : 28.064615

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1

OrbPairId : 3046, Prediction : 27.574487

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.[CH2:10]=[CH:11]Cc1ccccc1.C=CCc1ccccc1

OrbPairId : 1985577, Prediction : 29.100342

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CCC=C[CH+:20]C.CCC=C[CH+]C.[OH2:10].O

OrbPairId : 1077, Prediction : 41.147200

[H:20][CH2:21][CH+:22]C=CCC.CCC=C[CH+]C.[OH2:10].O

OrbPairId : 1076, Prediction : 34.138487

Neg data

[H:20][C:21](=CCC)[CH+:22]C.CCC=C[CH+]C.[OH2:10].O

OrbPairId : 1198633, Prediction : 36.867385

OPReactantPairId: 3249, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2982, Prediction : 30.417008

C[CH+:20]C.C[CH+]C.C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2983, Prediction : 32.201002

Neg data

C[CH+:20]C.C[CH+]C.Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 5884770, Prediction : 31.690729

C[CH+:20]C.C[CH+]C.Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2

OrbPairId : 5593070, Prediction : 31.269292

OPReactantPairId: 1420, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 2892, Prediction : 30.453042

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 2895, Prediction : 30.235742

Neg data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 313712, Prediction : 35.061353

OPReactantPairId: 3437, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[C:10](CCC[CH2:20][Br:21])C(=O)C)[O-:12].CC(=C(CCCCBr)C(=O)C)[O-]

OrbPairId : 3198, Prediction : 29.466625

Neg data

C[C:11](=[C:10](CCCCBr)C(=O)C)[O-:12].CC(=C(CCC[CH2:20][Br:21])C(=O)C)[O-]

OrbPairId : 6615457, Prediction : 30.220224

OPReactantPairId: 2900, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[CH3:20][I:21].CI.c1ccc(cc1)[NH2:10].c1ccc(cc1)N

OrbPairId : 2177, Prediction : 24.133224

Neg data

[CH3:20][I:21].CI.c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N

OrbPairId : 4293392, Prediction : 25.667281

[CH3:20][I:21].CI.c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N

OrbPairId : 4161773, Prediction : 26.007700

OPReactantPairId: 1627, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 780, Prediction : 29.127602

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 640779, Prediction : 30.041138

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2972, Prediction : 30.070856

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2974, Prediction : 30.994912

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 6041064, Prediction : 30.710552

OPReactantPairId: 2953, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC1CC=CC(C1[N:10](C)C)C.CC1CC=CC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 2231, Prediction : 24.014554

Neg data

CC1C[CH:10]=[CH:11]C(C1N(C)C)C.CC1CC=CC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 4393549, Prediction : 26.488222

OPReactantPairId: 3717, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3518, Prediction : 26.750151

[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3517, Prediction : 27.747719

Neg data

[cH:12]1[cH:13]cc([cH:10][cH:11]1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7390456, Prediction : 26.900419

OPReactantPairId: 3335, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 3083, Prediction : 31.009173

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6411745, Prediction : 32.245757

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6114632, Prediction : 32.465674

OPReactantPairId: 1619, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2739, Prediction : 27.499905

Neg data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 385615, Prediction : 28.022332

OPReactantPairId: 3289, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3025, Prediction : 31.894281

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3028, Prediction : 29.963365

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5764379, Prediction : 32.638766

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5639932, Prediction : 31.075935

OPReactantPairId: 1410, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[NH2:10].CCN.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 540, Prediction : 20.745477

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH2:10].CCN.CC=[N+](C)C

OrbPairId : 39462, Prediction : 24.729850

OPReactantPairId: 2557, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C(C)(C)CC[O-:10].CC(=O)C(C)(C)CC[O-]

OrbPairId : 2504, Prediction : 20.336959

Neg data

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

OrbPairId : 3133666, Prediction : 21.387169

OPReactantPairId: 1619, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 771, Prediction : 26.342245

Neg data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 383941, Prediction : 26.898738

OPReactantPairId: 2294, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[O-:10].CC[O-].c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 2287, Prediction : 28.868863

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 3338296, Prediction : 31.173495

OPReactantPairId: 3363, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20]=[O:21].CC=O.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 3117, Prediction : 24.721733

Neg data

[H:20][CH2:21][CH:22]=[O:23].CC=O.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 6096635, Prediction : 25.415760

OPReactantPairId: 1611, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[NH:10]CC.CCNCC.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 760, Prediction : 22.154848

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH:10]CC.CCNCC.CC=[N+](C)C

OrbPairId : 437047, Prediction : 25.830641

OPReactantPairId: 2836, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21](C)(CC)C#N.CCC(C)C#N.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2107, Prediction : 32.768513

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4132631, Prediction : 34.376465

OPReactantPairId: 3213, ReactionConditionsId: 2

NumPos: 3, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br

OrbPairId : 2944, Prediction : 40.181165

C[C+:20]=O.C[C+]=O.CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br

OrbPairId : 2940, Prediction : 40.750529

C[C+:20]=O.C[C+]=O.CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br

OrbPairId : 2936, Prediction : 34.022540

Neg data

C[C+:20]=O.C[C+]=O.COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br

OrbPairId : 5443800, Prediction : 34.454297

C[C+:20]=O.C[C+]=O.COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br

OrbPairId : 5390005, Prediction : 34.579942

OPReactantPairId: 3635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21](C)(CC)C#N.CCC(C)C#N.[OH-:10].[OH-]

OrbPairId : 3416, Prediction : 27.747903

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.[OH-:10].[OH-]

OrbPairId : 7137726, Prediction : 28.870859

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br

OrbPairId : 2794, Prediction : 29.298940

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br

OrbPairId : 2798, Prediction : 28.861639

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]([cH:11][cH:10]1)[Br:13].c1ccc(cc1)Br

OrbPairId : 8886090, Prediction : 29.655584

OPReactantPairId: 2920, ReactionConditionsId: 3

NumPos: 1, numNeg: 99

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 : 2199, Prediction : -6.689370

Neg data

[H:10][O:11]C(=O)CCCCN.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6293159, Prediction : -2.812727

[H:10][NH:11]CCCCC(=O)O.[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6259545, Prediction : -5.851768

[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6258609, Prediction : -6.438345

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257299, Prediction : -3.504532

[H:10][NH:11]CCC[CH2:23][C:22](=O)[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257205, Prediction : -5.787141

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])[OH:12].C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6186046, Prediction : -3.032854

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

OrbPairId : 6166686, Prediction : -2.177567

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

OrbPairId : 6166321, Prediction : 13.915749

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

OrbPairId : 6166234, Prediction : -2.123170

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

OrbPairId : 6166138, Prediction : -6.184940

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6165915, Prediction : 4.797116

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257996, Prediction : 3.263622

[H:10][NH:11]CCCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257898, Prediction : 0.732298

[H:20][CH:21](CCCN)[C:22](=[O:23])O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257783, Prediction : -4.882830

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6115255, Prediction : -1.751500

[H:20][O:21]C(=[O:10])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6099056, Prediction : 5.908837

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

OrbPairId : 6097899, Prediction : -6.116155

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O

OrbPairId : 6097346, Prediction : 11.826944

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

OrbPairId : 6097225, Prediction : -5.006593

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O

OrbPairId : 6097025, Prediction : 2.296541

[H:20][O:21][C:22](=[O:10])[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6096939, Prediction : -2.093312

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6082300, Prediction : -3.647334

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081905, Prediction : 6.452023

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081801, Prediction : -5.175645

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081527, Prediction : -1.589997

[H:13][CH:12](CCCN)[C:11](=[O:10])O.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6016139, Prediction : -4.893530

[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 : 5934771, Prediction : -1.357103

[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 : 5934687, Prediction : -4.054640

[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 : 5934616, Prediction : 4.356150

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

OrbPairId : 5933978, Prediction : -2.357578

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

OrbPairId : 5933903, Prediction : -3.230799

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5933833, Prediction : 8.081723

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 5933767, Prediction : 5.931473

[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 : 5933561, Prediction : -0.761638

[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 : 5933464, Prediction : -3.816678

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933367, Prediction : 21.429890

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

OrbPairId : 5933272, Prediction : 19.134407

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

OrbPairId : 5933191, Prediction : 6.494484

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

OrbPairId : 5933098, Prediction : 3.704487

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5932868, Prediction : 12.593076

[H:20][O:21][C:22](=O)[CH2:23]CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5932788, Prediction : 9.862959

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)[CH2:20][C:21](=O)O

OrbPairId : 5932093, Prediction : -5.795963

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 5931770, Prediction : -3.263783

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CC[NH2:10])[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 5931694, Prediction : -5.871950

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5931392, Prediction : -4.897261

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5930816, Prediction : -0.986897

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

OrbPairId : 5929471, Prediction : -6.178000

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5928639, Prediction : -3.251189

[H:20][CH:21]([CH2:22][CH2:23]C[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5928546, Prediction : -6.302017

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 : 5923859, Prediction : 2.876903

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5922345, Prediction : -2.929580

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921480, Prediction : -0.415510

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5902461, Prediction : -6.607527

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13](CCN)[CH2:12][C:11](=[O:10])O

OrbPairId : 5965151, Prediction : 2.479352

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13](CCN)[CH2:12][C:11](=[O:10])O

OrbPairId : 5964841, Prediction : -5.031938

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5901646, Prediction : -3.424330

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 5901561, Prediction : -6.229735

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5901134, Prediction : 5.458062

[H:20][O:21][C:22](=[O:23])CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5901032, Prediction : 2.726113

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900940, Prediction : -5.299693

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900599, Prediction : -2.698124

[H:20][O:21][C:22](=O)[CH2:23]CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5900504, Prediction : -5.136174

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854940, Prediction : -6.195961

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854843, Prediction : -3.513994

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854300, Prediction : -6.432085

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4854188, Prediction : 0.491360

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853822, Prediction : 12.522308

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853692, Prediction : -1.842134

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853451, Prediction : 2.578133

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4836930, Prediction : -4.642661

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

OrbPairId : 4810048, Prediction : -1.951562

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

OrbPairId : 4809954, Prediction : -4.819785

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800400, Prediction : -2.344883

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800280, Prediction : -0.892589

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799713, Prediction : -1.683326

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4799595, Prediction : 2.290642

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799370, Prediction : -6.387584

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799233, Prediction : 10.169731

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799105, Prediction : -0.489643

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4798879, Prediction : 2.071390

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4795498, Prediction : -6.263541

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4782888, Prediction : -4.857629

[H:20][CH:21](CCCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772462, Prediction : -4.953396

[H:20][NH:21]CCCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772333, Prediction : -3.594576

[H:21][O:20]C(=O)CCCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771742, Prediction : -4.517666

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4771612, Prediction : -0.563549

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771182, Prediction : 7.511149

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771026, Prediction : -2.715887

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4770757, Prediction : -0.409095

C1CC[CH:11](CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4723287, Prediction : -5.225672

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4826214, Prediction : -3.571904

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

OrbPairId : 4825599, Prediction : -0.649141

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825278, Prediction : 14.634677

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

OrbPairId : 4825147, Prediction : -1.038039

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4824913, Prediction : 5.565878

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4741514, Prediction : -4.664718

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741179, Prediction : 3.218003

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741046, Prediction : -5.966294

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4740797, Prediction : -4.057208

OPReactantPairId: 3261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 2996, Prediction : 31.030937

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 5642408, Prediction : 32.525739

OPReactantPairId: 1741, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CCC=C[CH+:20]C.CCC=C[CH+]C.CC[OH:10].CCO

OrbPairId : 899, Prediction : 30.839862

[H:20][CH2:21][CH+:22]C=CCC.CCC=C[CH+]C.CC[OH:10].CCO

OrbPairId : 897, Prediction : 25.363212

Neg data

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

OrbPairId : 650296, Prediction : 28.282488

OPReactantPairId: 2648, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 1895, Prediction : 36.107792

Neg data

C[C:20](C#N)([O-:10])[O:21]C.CC(C#N)([O-])OC

OrbPairId : 3367805, Prediction : 40.039958

OPReactantPairId: 2421, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2314, Prediction : 24.453511

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2503478, Prediction : 25.273904

OPReactantPairId: 3702, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 3494, Prediction : 28.946549

Neg data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402643, Prediction : 28.999747

OPReactantPairId: 3230, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cc[cH:11][cH:10]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 2960, Prediction : 30.162470

Neg data

C[CH+:20]C.C[CH+]C.CC(=O)c1cc[cH:10][c:11]2c1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 6111926, Prediction : 31.669991

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1[cH:10][cH:11]cc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5742064, Prediction : 31.343698

OPReactantPairId: 3304, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 3047, Prediction : 32.309103

C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 3044, Prediction : 30.103076

Neg data

C[CH+:20]C.C[CH+]C.COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 6270293, Prediction : 31.594892

C[CH+:20]C.C[CH+]C.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 6119506, Prediction : 30.139044

C[CH+:20]C.C[CH+]C.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5947602, Prediction : 30.918860

OPReactantPairId: 2622, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1870, Prediction : 27.618337

Neg data

CC[CH2:20][Br:21].CCCBr.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 3316501, Prediction : 30.005987

OPReactantPairId: 1900, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2856, Prediction : 29.414810

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1067117, Prediction : 31.878418

OPReactantPairId: 2655, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2307, Prediction : 24.633822

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2306, Prediction : 24.624504

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 3973999, Prediction : 25.031595

OPReactantPairId: 2099, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1288, Prediction : 20.039993

Neg data

C1CCC2(C1)C[CH2:11][CH2:10][CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1626799, Prediction : 20.093191

C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1597753, Prediction : 21.954097

OPReactantPairId: 1573, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 721, Prediction : 36.585109

Neg data

[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 931295, Prediction : 39.066923

OPReactantPairId: 1627, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 2853, Prediction : 30.243847

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 642283, Prediction : 31.191150

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br

OrbPairId : 900, Prediction : 28.183234

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br

OrbPairId : 902, Prediction : 27.711573

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]([cH:11][cH:10]1)[Br:13].c1ccc(cc1)Br

OrbPairId : 815398, Prediction : 28.560370

OPReactantPairId: 2699, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : 1954, Prediction : 27.053943

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 : 4042792, Prediction : 27.135492

OPReactantPairId: 3680, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]C.CO.C(CC[O-:10])CC(=O)O.C(CC[O-])CC(=O)O

OrbPairId : 3467, Prediction : 27.216059

Neg data

[H:20][O:21][C:22](=[O:23])CCCC[O-:10].CO.CO.C(CC[O-])CC(=O)O

OrbPairId : 7303211, Prediction : 27.391131

OPReactantPairId: 1453, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 584, Prediction : 28.514294

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[C-:10]#N.[C-]#N

OrbPairId : 9364, Prediction : 29.109501

OPReactantPairId: 2843, ReactionConditionsId: 7

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2118, Prediction : 35.476279

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2117, Prediction : 35.468876

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 5549722, Prediction : 35.817899

OPReactantPairId: 2474, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1706, Prediction : 24.391003

Neg data

CC(=O)C.CC(=O)C.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 2738908, Prediction : 25.935233

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 2735645, Prediction : 25.209133

OPReactantPairId: 2924, ReactionConditionsId: 3

NumPos: 1, numNeg: 100

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 : 2202, Prediction : -6.700468

Neg data

[H:10][NH:11]CCCC(=O)O.[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6048079, Prediction : -5.834637

[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN

OrbPairId : 6046021, Prediction : -6.417203

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045502, Prediction : 3.280232

[H:10][NH:11]CCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6045407, Prediction : 0.499236

[H:20][CH:21](CCN)[C:22](=[O:23])O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045307, Prediction : -4.860002

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6044956, Prediction : -3.488208

[H:10][NH:11]CC[CH2:23][C:22](=O)[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6044819, Prediction : -5.989969

[H:10][O:11]C(=O)CCCN.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6016118, Prediction : -2.786192

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

OrbPairId : 5974668, Prediction : -2.334715

[H:21][O:20]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5974593, Prediction : -4.548062

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5974526, Prediction : 8.102339

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5974461, Prediction : 5.362389

[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 : 5974254, Prediction : -0.727983

[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 : 5974172, Prediction : -4.128838

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974082, Prediction : 21.446936

[H:20][O:21][C:22](=[O:23])CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973993, Prediction : 18.581239

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

OrbPairId : 5973901, Prediction : 6.530095

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

OrbPairId : 5973810, Prediction : 3.174839

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973522, Prediction : 12.607168

[H:20][O:21][C:22](=O)[CH2:23]CC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973436, Prediction : 9.490070

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C([CH2:20][C:21](=O)O)CN

OrbPairId : 5972723, Prediction : -5.618406

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 5972416, Prediction : -3.294488

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5972340, Prediction : -6.455497

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

OrbPairId : 5972087, Prediction : -6.120015

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5971778, Prediction : -2.411170

[H:20][CH:21]([CH2:22][CH2:23][NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5971693, Prediction : -5.253626

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 : 5966935, Prediction : 2.858048

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5965527, Prediction : -2.944533

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964726, Prediction : -0.430431

[H:11][NH:10]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5960923, Prediction : -6.680446

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5950505, Prediction : -6.586511

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5948807, Prediction : -3.402093

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5948732, Prediction : -6.454724

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948346, Prediction : 5.476118

[H:20][O:21][C:22](=[O:23])CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948263, Prediction : 2.406646

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948180, Prediction : -5.272732

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5947860, Prediction : -2.681275

[H:20][O:21][C:22](=O)[CH2:23]C[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5947763, Prediction : -5.608227

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])[OH:12])CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5893207, Prediction : -3.002723

[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 : 5976379, Prediction : 4.383354

[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 : 5976041, Prediction : -1.317017

[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 : 5975973, Prediction : -4.548425

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975551, Prediction : -4.875374

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975025, Prediction : -0.984257

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

OrbPairId : 5878046, Prediction : -2.146674

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877745, Prediction : 13.941785

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

OrbPairId : 5877665, Prediction : -2.078594

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

OrbPairId : 5877586, Prediction : -6.141824

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877392, Prediction : 4.818161

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5834462, Prediction : -1.725762

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

OrbPairId : 5823986, Prediction : 5.936801

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

OrbPairId : 5821939, Prediction : -6.085137

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN

OrbPairId : 5821489, Prediction : 11.852186

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

OrbPairId : 5821385, Prediction : -4.963367

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN

OrbPairId : 5821214, Prediction : 2.317383

[H:20][O:21][C:22](=[O:10])[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5821128, Prediction : -2.073473

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5807795, Prediction : -3.617558

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807552, Prediction : 6.476290

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807458, Prediction : -5.141666

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807222, Prediction : -1.567949

[H:13][CH:12](CCN)[C:11](=[O:10])O.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 5749235, Prediction : -4.865712

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13]([CH2:12][C:11](=[O:10])O)CN

OrbPairId : 5706779, Prediction : 2.544909

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13]([CH2:12][C:11](=[O:10])O)CN

OrbPairId : 5706487, Prediction : -4.973629

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4815051, Prediction : -3.470334

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4814725, Prediction : -6.143069

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4813190, Prediction : -6.388065

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4813078, Prediction : 0.532415

[H:21][O:20]C(=O)CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4733195, Prediction : -4.476037

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4733067, Prediction : -0.524141

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732693, Prediction : 7.544782

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732548, Prediction : -2.675187

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732274, Prediction : -0.377459

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4704310, Prediction : -4.623768

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703953, Prediction : 3.252743

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703827, Prediction : -5.925361

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703609, Prediction : -4.024693

C1CC[CH:11](CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4689594, Prediction : -5.225672

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812704, Prediction : 12.556426

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812574, Prediction : -1.794720

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812352, Prediction : 2.609503

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4798826, Prediction : -4.642661

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787787, Prediction : -3.522570

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

OrbPairId : 4786070, Prediction : -0.605767

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785756, Prediction : 14.670072

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

OrbPairId : 4785651, Prediction : -0.985221

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785433, Prediction : 5.597299

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

OrbPairId : 4772179, Prediction : -1.951562

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

OrbPairId : 4772087, Prediction : -4.819785

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762312, Prediction : -0.856736

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762035, Prediction : -2.299873

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760684, Prediction : -1.642599

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4760591, Prediction : 2.329188

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760391, Prediction : -6.350414

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760265, Prediction : 10.202844

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760140, Prediction : -0.449027

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4759929, Prediction : 2.102914

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4758690, Prediction : -6.288609

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4745870, Prediction : -4.857629

[H:20][NH:21]CCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4735289, Prediction : -3.557509

[H:20][CH:21](CCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4734935, Prediction : -4.907730

OPReactantPairId: 3187, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2846, Prediction : 29.581280

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2843, Prediction : 28.196931

Neg data

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5387583, Prediction : 28.741009

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5321487, Prediction : 30.335348

OPReactantPairId: 1841, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 1005, Prediction : 26.938438

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1

OrbPairId : 1008, Prediction : 26.405147

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.[CH2:10]=[CH:11]Cc1ccccc1.C=CCc1ccccc1

OrbPairId : 1263777, Prediction : 28.116420

OPReactantPairId: 3387, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3142, Prediction : 21.286332

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.CC[O-:10].CC[O-]

OrbPairId : 6269816, Prediction : 23.272621

OPReactantPairId: 3071, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H-].[H-:10].[H:20][C:21](C)(CC)C#N.CCC(C)C#N

OrbPairId : 2590, Prediction : 29.053964

Neg data

[H-].[H-:10].[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N

OrbPairId : 4713448, Prediction : 29.810372

OPReactantPairId: 1574, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[NH2:10].c1ccc(cc1)N

OrbPairId : 723, Prediction : 30.441778

Neg data

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N

OrbPairId : 563693, Prediction : 30.637510

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N

OrbPairId : 362285, Prediction : 31.034542

OPReactantPairId: 2567, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 1811, Prediction : 27.776147

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

OrbPairId : 1810, Prediction : 31.296706

Neg data

[CH:23]1=[CH:22][C:21]#[C:20]N=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3222642, Prediction : 29.847644

OPReactantPairId: 2331, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1543, Prediction : 18.434538

Neg data

c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2608346, Prediction : 20.492531

c1ccc(cc1)[NH2:10].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2595332, Prediction : 19.574911

c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2427789, Prediction : 18.446182

c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2269957, Prediction : 20.703828

OPReactantPairId: 1394, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 2776, Prediction : 30.716024

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 278094, Prediction : 30.963505

OPReactantPairId: 1534, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CCO.CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1

OrbPairId : 679, Prediction : 31.842631

Neg data

[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC[OH:10].CCO.CC(C)[CH+]c1ccccc1

OrbPairId : 183353, Prediction : 32.968027

OPReactantPairId: 3549, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:11](=[CH:10]C(=O)C)[O-:12].CCOC(=CC(=O)C)[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1.C1CC=CC(=O)C1

OrbPairId : 3316, Prediction : 21.540563

Neg data

CCO[C:11](=[CH:10]C(=O)C)[O-:12].CCOC(=CC(=O)C)[O-].C1CC=C[C:20](=[O:21])C1.C1CC=CC(=O)C1

OrbPairId : 7316819, Prediction : 21.593963

OPReactantPairId: 2390, ReactionConditionsId: 3

NumPos: 1, numNeg: 9

Pos data

C[CH2:20][Br:21].CCBr.[N-]=[N+]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 1611, Prediction : 29.893662

Neg data

[H:20][CH:21](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357741, Prediction : 40.332354

[H:20][CH2:21]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357666, Prediction : 36.943493

[H:21][CH:20](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357461, Prediction : 35.895410

[H:20][CH2:21][CH2:22][Br:23].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357377, Prediction : 38.950356

C[CH2:20][Br:21].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357290, Prediction : 43.765128

[CH3:21][CH2:20]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357220, Prediction : 37.370657

[H:23][CH2:22][CH:21]([H:20])Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357133, Prediction : 35.534379

[H:21][CH2:20]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357050, Prediction : 32.602778

[CH3:20][CH2:21]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2356866, Prediction : 34.161170

OPReactantPairId: 2904, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

C[N:10](C)c1ccccc1.CN(C)c1ccccc1.[CH3:20][I:21].CI

OrbPairId : 2181, Prediction : 25.454510

Neg data

CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[CH3:20][I:21].CI

OrbPairId : 4237583, Prediction : 26.176602

C[N:12](C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[CH3:20][I:21].CI

OrbPairId : 4176371, Prediction : 25.633026

OPReactantPairId: 2911, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC=CC1CCCC(C1[NH2:10])C.CC=CC1CCCC(C1N)C.[CH3:20][I:21].CI

OrbPairId : 2190, Prediction : 27.657256

Neg data

C[CH:10]=[CH:11]C1CCCC(C1N)C.CC=CC1CCCC(C1N)C.[CH3:20][I:21].CI

OrbPairId : 4130395, Prediction : 28.500243

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC#[C-:10].CC#[C-].C[C:20](=[O:21])C.CC(=O)C

OrbPairId : 1421, Prediction : 19.736049

Neg data

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

OrbPairId : 1820895, Prediction : 20.098730

OPReactantPairId: 3173, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

CC[C+:20]=O.CC[C+]=O.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2760, Prediction : 38.778608

Neg data

CC[C+:20]=O.CC[C+]=O.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 5017780, Prediction : 38.942346

OPReactantPairId: 2526, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2240, Prediction : 37.854842

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2866948, Prediction : 40.593326

OPReactantPairId: 3178, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 2774, Prediction : 29.890006

C[CH+:20]C.C[CH+]C.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 2775, Prediction : 29.665661

Neg data

C[CH+:20]C.C[CH+]C.[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1

OrbPairId : 5034500, Prediction : 31.540767