Misranked Orb Pair Display

OPReactantPairId: 1587, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 735, Prediction : 12.784713

Neg data

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

OrbPairId : 9302686, Prediction : 13.764115

OPReactantPairId: 1771, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 2767, Prediction : 5.810658

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

OrbPairId : 2766, Prediction : 7.312747

Neg data

C[CH+:20]C.C[CH+]C.Cc1c[cH:13][cH:12][cH:11][cH:10]1.Cc1ccccc1

OrbPairId : 9698260, Prediction : 5.926493

C[CH+:20]C.C[CH+]C.Cc1c[cH:11][cH:10]cc1.Cc1ccccc1

OrbPairId : 9695953, Prediction : 6.655200

OPReactantPairId: 3225, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2955, Prediction : -0.336566

Neg data

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

OrbPairId : 13291331, Prediction : 4.545257

[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 13290081, Prediction : 9.889785

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

OrbPairId : 13290064, Prediction : 1.667702

OPReactantPairId: 1489, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

c1[cH:10][c:11](c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 2692, Prediction : -2.641877

Neg data

c1cc([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 9264143, Prediction : -2.326981

[cH:10]1cc(c(c[c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 9168644, Prediction : -2.018533

OPReactantPairId: 3724, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3528, Prediction : -8.141169

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3530, Prediction : -3.182991

Neg data

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15174861, Prediction : -6.695394

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15262949, Prediction : -6.570732

OPReactantPairId: 1663, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C=CC[CH2:20][OH2+:21].C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 816, Prediction : 35.637842

Neg data

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

OrbPairId : 9489869, Prediction : 36.544300

OPReactantPairId: 2105, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

c1c[cH:20][n:21]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 1294, Prediction : 0.749140

Neg data

[cH:20]1[cH:21][cH:22][n:23]cc1.c1ccncc1.[NH2-:10].[NH2-]

OrbPairId : 10633342, Prediction : 4.759340

OPReactantPairId: 3188, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH2+:20].C[CH2+].[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2860, Prediction : 7.955476

Neg data

C[CH2+:20].C[CH2+].[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 13166351, Prediction : 8.571096

OPReactantPairId: 1841, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

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 : 4.154550

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

OrbPairId : 1008, Prediction : 2.789336

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CCc1c[cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 11148437, Prediction : 3.416025

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

OrbPairId : 10682597, Prediction : 5.713284

C[CH+:20]Cc1c[cH:11][cH:10]cc1.C[CH+]Cc1ccccc1.C=CCc1ccccc1.C=CCc1ccccc1

OrbPairId : 10284119, Prediction : 4.964013

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[c:11]1ccc2ccccc2[cH:10]1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 745, Prediction : -1.878262

Neg data

Cc1ccc2[cH:10][cH:11]ccc2c1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 9966006, Prediction : -1.829864

OPReactantPairId: 1946, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[CH:10]=[CH:11]c1ccccc1.CC=Cc1ccccc1.[OH3+]

OrbPairId : 1116, Prediction : 10.551379

Neg data

[H:20][OH2+:21].C[CH:10]=[CH:11][c:12]1[cH:13]cccc1.CC=Cc1ccccc1.[OH3+]

OrbPairId : 10370817, Prediction : 12.533972

[H:20][OH2+:21].C[CH:11]=[CH:10]c1ccccc1.CC=Cc1ccccc1.[OH3+]

OrbPairId : 10148960, Prediction : 11.494180

OPReactantPairId: 1838, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1001, Prediction : 4.417849

Neg data

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

OrbPairId : 9840060, Prediction : 5.053228

OPReactantPairId: 3123, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CCC(=O)[OH:10].CCC(=O)O.CC(=O)O[C:20](=[O:21])C.CC(=O)OC(=O)C

OrbPairId : 2652, Prediction : -12.611696

Neg data

[H:20][O:21]C(=O)CC.CC[C:11](=[O:10])O.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 13087027, Prediction : -8.101576

CC[C:11](=[O:10])O.CCC(=O)O.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 13086563, Prediction : -5.875372

OPReactantPairId: 3704, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3497, Prediction : -4.992639

Neg data

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

OrbPairId : 14933136, Prediction : -2.666974

OPReactantPairId: 1480, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2668, Prediction : -3.243354

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2671, Prediction : 0.618419

Neg data

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9868989, Prediction : -1.638348

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9578670, Prediction : -1.751536

OPReactantPairId: 3147, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2723, Prediction : 1.869089

CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2722, Prediction : -8.731709

Neg data

COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 13275091, Prediction : -4.832670

OPReactantPairId: 2143, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1336, Prediction : 15.364459

Neg data

[H:20][OH2+:21].CC(=O)CC([NH:10]C)O.CC(=O)CC(NC)O.[OH3+]

OrbPairId : 10476818, Prediction : 18.395023

OPReactantPairId: 2933, ReactionConditionsId: 3

NumPos: 1, numNeg: 11

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 : -29.606175

Neg data

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

OrbPairId : 13067708, Prediction : -14.908783

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

OrbPairId : 13067649, Prediction : -28.950255

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

OrbPairId : 13064305, Prediction : -28.428214

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

OrbPairId : 13039223, Prediction : -23.514605

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C[C:11](=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 13039072, Prediction : -22.123755

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

OrbPairId : 13043866, Prediction : -28.116998

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

OrbPairId : 13043058, Prediction : -7.771196

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

OrbPairId : 13042987, Prediction : -15.831835

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

OrbPairId : 13042917, Prediction : -22.815694

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 12669388, Prediction : -28.322807

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

OrbPairId : 12660104, Prediction : -14.472110

OPReactantPairId: 1842, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1010, Prediction : -3.102715

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1006, Prediction : 0.774136

Neg data

c1ccc2c(c1)c[cH:10][cH:11]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 10588376, Prediction : -2.924276

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 10154431, Prediction : -1.750406

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 9990763, Prediction : -1.639341

OPReactantPairId: 3710, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3507, Prediction : -8.011191

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3504, Prediction : -3.037311

Neg data

c1ccc2c(c1)c[cH:10][cH:11]c2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15094764, Prediction : -7.808661

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14973427, Prediction : -6.571993

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15009921, Prediction : -6.691258

OPReactantPairId: 3289, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 7.992269

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 : 2.288268

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)c[cH:10][cH:11]c2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 13714621, Prediction : 2.699506

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

OrbPairId : 13576728, Prediction : 3.897737

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

OrbPairId : 13613164, Prediction : 3.721020

OPReactantPairId: 3307, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][F:21].[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1.F

OrbPairId : 3049, Prediction : 1.275155

Neg data

[H:20][F:21].[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1.F

OrbPairId : 13778017, Prediction : 4.013897

OPReactantPairId: 2696, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 1951, Prediction : 23.855017

Neg data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1.CCOC(=O)CCC(=O)c1ccccc1

OrbPairId : 12762423, Prediction : 23.962548

OPReactantPairId: 3719, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[c:13]1[cH:12][cH:11][cH:10]cc1.Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3521, Prediction : -3.483643

C[c:11]1[cH:10]cccc1.Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3522, Prediction : -5.417327

Neg data

Cc1c[cH:13][cH:12][cH:11][cH:10]1.Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14977663, Prediction : -4.838617

Cc1c[cH:11][cH:10]cc1.Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14976293, Prediction : -4.240433

OPReactantPairId: 1915, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 2816, Prediction : 9.027454

Neg data

[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 10005846, Prediction : 14.261799

OPReactantPairId: 1841, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 4.150236

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

OrbPairId : 3046, Prediction : 2.785901

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CCc1c[cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 11074477, Prediction : 3.412301

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

OrbPairId : 10633376, Prediction : 5.707477

C[CH+:20]Cc1c[cH:11][cH:10]cc1.C[CH+]Cc1ccccc1.C=CCc1ccccc1.C=CCc1ccccc1

OrbPairId : 10251548, Prediction : 4.959689

OPReactantPairId: 3187, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

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 : 8.427153

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 : -2.127643

Neg data

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 : 13397226, Prediction : 0.897689

OPReactantPairId: 1771, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 935, Prediction : 5.815819

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

OrbPairId : 930, Prediction : 7.319195

Neg data

C[CH+:20]C.C[CH+]C.Cc1c[cH:13][cH:12][cH:11][cH:10]1.Cc1ccccc1

OrbPairId : 9694154, Prediction : 5.932127

C[CH+:20]C.C[CH+]C.Cc1c[cH:11][cH:10]cc1.Cc1ccccc1

OrbPairId : 9692000, Prediction : 6.660753

OPReactantPairId: 1489, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

c1[cH:10][c:11](c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 625, Prediction : -2.642345

Neg data

c1cc([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 9377908, Prediction : -2.326996

[cH:10]1cc(c(c[c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 9208732, Prediction : -2.018447

OPReactantPairId: 1838, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2825, Prediction : 4.413323

Neg data

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

OrbPairId : 9811959, Prediction : 5.048098

OPReactantPairId: 2639, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][CH:10]=C.[Li]C=C.c1c[cH:20][n:21]cc1.c1ccncc1

OrbPairId : 1888, Prediction : 16.036836

Neg data

[Li:11][CH:10]=C.[Li]C=C.[cH:20]1[cH:21][cH:22][n:23]cc1.c1ccncc1

OrbPairId : 11907138, Prediction : 17.027888

OPReactantPairId: 2925, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2201, Prediction : 17.685916

Neg data

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

OrbPairId : 12477043, Prediction : 17.994155

OPReactantPairId: 1596, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[c:11]1ccc2ccccc2[cH:10]1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2680, Prediction : -1.878429

Neg data

Cc1ccc2[cH:10][cH:11]ccc2c1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 9949023, Prediction : -1.830047

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 1917, Prediction : 15.239242

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

OrbPairId : 1916, Prediction : 14.468112

Neg data

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

OrbPairId : 12069288, Prediction : 14.778077

OPReactantPairId: 2665, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 3109, Prediction : 14.192883

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

OrbPairId : 3111, Prediction : 14.913160

Neg data

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

OrbPairId : 12071340, Prediction : 14.453682

OPReactantPairId: 1480, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 614, Prediction : -3.244520

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 615, Prediction : 0.619130

Neg data

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9865536, Prediction : -1.638044

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9574215, Prediction : -1.751333

OPReactantPairId: 3723, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3526, Prediction : -12.941682

CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3527, Prediction : -3.977063

Neg data

COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15037133, Prediction : -9.675198

OPReactantPairId: 3487, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3251, Prediction : 8.077534

Neg data

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

OrbPairId : 14260891, Prediction : 9.639566

OPReactantPairId: 1431, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][Br:21].C[CH:10]=[CH:11]c1ccccc1.CC=Cc1ccccc1.Br

OrbPairId : 561, Prediction : 5.362224

Neg data

[H:20][Br:21].C[CH:10]=[CH:11][c:12]1[cH:13]cccc1.CC=Cc1ccccc1.Br

OrbPairId : 9265851, Prediction : 7.456515

[H:20][Br:21].C[CH:11]=[CH:10]c1ccccc1.CC=Cc1ccccc1.Br

OrbPairId : 9178285, Prediction : 6.360500

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 : 1.963831

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

OrbPairId : 2983, Prediction : 7.642030

Neg data

C[CH+:20]C.C[CH+]C.Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2

OrbPairId : 13486124, Prediction : 3.893000

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

OrbPairId : 13429709, Prediction : 3.709310

OPReactantPairId: 1592, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O+:21]=CCCBr.C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 740, Prediction : 33.615132

Neg data

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

OrbPairId : 9301316, Prediction : 40.191396

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 798, Prediction : -8.175160

Neg data

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

OrbPairId : 9445594, Prediction : -7.920075

OPReactantPairId: 1842, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2677, Prediction : -3.101573

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2675, Prediction : 0.773382

Neg data

c1ccc2c(c1)c[cH:10][cH:11]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 10663099, Prediction : -2.923821

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 10195525, Prediction : -1.750606

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 10010993, Prediction : -1.639643

OPReactantPairId: 2432, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCOC(=O)CC[C:20](=[O:21])C.CCOC(=O)CCC(=O)C

OrbPairId : 1659, Prediction : 24.239684

Neg data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C.CCOC(=O)CCC(=O)C

OrbPairId : 11308003, Prediction : 24.530733

OPReactantPairId: 2924, ReactionConditionsId: 3

NumPos: 1, numNeg: 29

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 : -29.782226

Neg data

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

OrbPairId : 12796360, Prediction : -28.843515

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

OrbPairId : 12796320, Prediction : -28.843515

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

OrbPairId : 12741103, Prediction : -26.143826

[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 : 12739653, Prediction : -8.477433

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

OrbPairId : 12739628, Prediction : -16.502377

[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 : 12739583, Prediction : -18.965884

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

OrbPairId : 12739548, Prediction : -22.700868

[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 : 12739449, Prediction : -21.431374

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

OrbPairId : 12739422, Prediction : -28.778635

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

OrbPairId : 12737986, Prediction : -23.690017

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(CC(=O)O)CN

OrbPairId : 12737945, Prediction : -22.305422

[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 : 12781209, Prediction : -21.083962

[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 : 12781176, Prediction : -27.109410

[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 : 12779765, Prediction : -0.912000

[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 : 12779734, Prediction : -6.005162

[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 : 12779711, Prediction : -16.692423

[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 : 12779620, Prediction : -16.676058

[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 : 12779594, Prediction : -24.926348

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 : 12778341, Prediction : -19.375917

[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 : 12778297, Prediction : -17.609955

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

OrbPairId : 12755940, Prediction : -15.591863

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

OrbPairId : 12755911, Prediction : -25.095326

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

OrbPairId : 12755874, Prediction : -29.159163

[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 : 12755767, Prediction : -27.796423

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

OrbPairId : 12754296, Prediction : -28.606764

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 12565196, Prediction : -28.322807

[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 : 12559891, Prediction : -14.965477

[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 : 12559852, Prediction : -29.528336

[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 : 12559753, Prediction : -29.710362

OPReactantPairId: 2920, ReactionConditionsId: 3

NumPos: 1, numNeg: 28

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 : -29.769863

Neg data

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

OrbPairId : 12842171, Prediction : -28.949751

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

OrbPairId : 12842124, Prediction : -28.949751

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

OrbPairId : 12820191, Prediction : -15.716575

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

OrbPairId : 12820156, Prediction : -25.195975

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

OrbPairId : 12820122, Prediction : -25.195975

[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 : 12820019, Prediction : -27.935393

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

OrbPairId : 12818398, Prediction : -28.594231

[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 : 12799870, Prediction : -8.609961

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

OrbPairId : 12799831, Prediction : -16.627700

[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 : 12799795, Prediction : -19.076168

[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 : 12799756, Prediction : -19.076168

[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 : 12799646, Prediction : -21.582832

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

OrbPairId : 12799598, Prediction : -28.917292

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

OrbPairId : 12797980, Prediction : -23.676506

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)CC(=O)O

OrbPairId : 12797932, Prediction : -22.291377

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

OrbPairId : 12802141, Prediction : -26.282781

[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 : 12764213, Prediction : -21.236027

[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 : 12764172, Prediction : -24.891126

[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 : 12762025, Prediction : -1.049760

[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 : 12761993, Prediction : -1.049760

[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 : 12761958, Prediction : -16.806607

[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 : 12761861, Prediction : -16.837687

[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 : 12761828, Prediction : -21.767293

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 : 12760323, Prediction : -19.364352

[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 : 12760281, Prediction : -17.598530

[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 : 12564379, Prediction : -15.108828

[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 : 12564345, Prediction : -29.639853

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 12570281, Prediction : -28.322807

OPReactantPairId: 2904, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2181, Prediction : 7.654067

Neg data

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

OrbPairId : 12478999, Prediction : 10.663968

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 873, Prediction : 22.317121

Neg data

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

OrbPairId : 9611815, Prediction : 23.045958

OPReactantPairId: 3418, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3177, Prediction : 10.283044

Neg data

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

OrbPairId : 14136124, Prediction : 10.570450

OPReactantPairId: 3598, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3375, Prediction : 20.447788

Neg data

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

OrbPairId : 14632243, Prediction : 21.250193

OPReactantPairId: 1559, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 706, Prediction : 2.788009

CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 705, Prediction : 1.198811

Neg data

CN(C)c1ccc[cH:11][cH:10]1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9689303, Prediction : 1.678953

CN(C)c1c[cH:13][cH:12][cH:11][cH:10]1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9599424, Prediction : 1.253888

CN(C)c1c[cH:11][cH:10]cc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9590257, Prediction : 1.561018

OPReactantPairId: 3703, ReactionConditionsId: 2

NumPos: 2, numNeg: 5

Pos data

C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3495, Prediction : -3.438489

C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3496, Prediction : -5.151871

Neg data

C=Cc1c[cH:13][cH:12][cH:11][cH:10]1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15157261, Prediction : -4.849969

C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15153767, Prediction : -4.241911

[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15092911, Prediction : -0.279985

[CH2:11]=[CH:10]c1ccccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14984315, Prediction : -3.786164

[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14962728, Prediction : -2.465972

OPReactantPairId: 1454, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 3055, Prediction : 6.601195

C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 3059, Prediction : 5.526323

Neg data

C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 10816599, Prediction : 5.834689

[H:20][CH2:21][CH+:22]c1ccccc1.C[CH+]c1ccccc1.[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1

OrbPairId : 10562092, Prediction : 5.760408

C[CH+:20]c1ccccc1.C[CH+]c1ccccc1.[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1

OrbPairId : 10561989, Prediction : 9.003584

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

OrbPairId : 10201494, Prediction : 6.956314

OPReactantPairId: 1915, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20]#[NH+:21].CC#[NH+].[OH2:10].O

OrbPairId : 1083, Prediction : 9.045685

Neg data

[H:20][N+:21]#CC.CC#[NH+].[OH2:10].O

OrbPairId : 10005371, Prediction : 14.274757

OPReactantPairId: 3178, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 7.422259

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

OrbPairId : 2775, Prediction : 6.345568

Neg data

C[CH+:20]C.C[CH+]C.C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 13432461, Prediction : 6.655974

C[CH+:20]C.C[CH+]C.[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1

OrbPairId : 13341586, Prediction : 9.803044

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

OrbPairId : 13178762, Prediction : 7.740673

OPReactantPairId: 3559, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3328, Prediction : 18.679096

Neg data

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

OrbPairId : 14459069, Prediction : 20.435980

OPReactantPairId: 2774, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2039, Prediction : 9.698820

Neg data

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

OrbPairId : 12221962, Prediction : 21.684651

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

OrbPairId : 12221917, Prediction : 25.893630

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

OrbPairId : 12221724, Prediction : 10.622989