Misranked Orb Pair Display

OPReactantPairId: 2296, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1508, Prediction : -25.097088

Neg data

Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.[cH:10]1[cH:11][cH:12][c:13](cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 13861955, Prediction : -24.707719

Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.c1c[cH:10][c:11](cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 13835745, Prediction : -23.505196

Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.[cH:10]1[cH:11]cc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 12761106, Prediction : -24.738074

OPReactantPairId: 2481, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 1714, Prediction : -12.893409

Neg data

CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 11466909, Prediction : -12.313198

CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 11425682, Prediction : -7.532142

OPReactantPairId: 3230, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2960, Prediction : 2.209309

Neg data

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

OrbPairId : 13905037, Prediction : 2.551046

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

OrbPairId : 13766943, Prediction : 2.313216

C[CH+:20]C.C[CH+]C.CC(=O)[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 13727113, Prediction : 2.686306

OPReactantPairId: 1841, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 7.562708

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

OrbPairId : 3046, Prediction : 6.979391

Neg data

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

OrbPairId : 10633376, Prediction : 7.414339

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

OrbPairId : 10251548, Prediction : 7.231783

OPReactantPairId: 3286, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 3022, Prediction : 2.213403

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

OrbPairId : 3026, Prediction : 2.302486

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2[cH:13][c:12](ccc2c1)[C:11]#[N:10].c1ccc2cc(ccc2c1)C#N

OrbPairId : 15489904, Prediction : 4.302157

C[CH+:20]C.C[CH+]C.c1ccc2[cH:10][c:11](ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 15473754, Prediction : 3.551638

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

OrbPairId : 13813769, Prediction : 2.555383

OPReactantPairId: 1642, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 794, Prediction : -0.971744

c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 796, Prediction : -0.899884

Neg data

c1ccc2[cH:10][c:11](ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 15466136, Prediction : -0.711215

[cH:10]1ccc2cc(ccc2[cH:11]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 9880344, Prediction : -0.802968

OPReactantPairId: 2486, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

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 : -23.208585

Neg data

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

OrbPairId : 12908742, Prediction : -19.788945

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

OrbPairId : 12888851, Prediction : -12.037775

[H:20][CH2:21]c1ccc(cc1)O.Cc1ccc(cc1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 12888117, Prediction : -22.533751

OPReactantPairId: 2513, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1751, Prediction : -12.733943

Neg data

C[N:12](C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 11855621, Prediction : -12.493875

OPReactantPairId: 1948, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1118, Prediction : 12.067210

Neg data

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

OrbPairId : 10102060, Prediction : 15.529237

OPReactantPairId: 2442, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2469, Prediction : -0.854506

Neg data

CC(=C)N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 11489932, Prediction : 2.012268

OPReactantPairId: 2147, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1341, Prediction : 23.205323

Neg data

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

OrbPairId : 10521032, Prediction : 25.383336

OPReactantPairId: 2481, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2301, Prediction : -12.735809

Neg data

CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 11460390, Prediction : -12.116239

CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 11445056, Prediction : -12.113538

CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 11439594, Prediction : 2.012268

CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 11418996, Prediction : -7.387557

OPReactantPairId: 2656, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2406, Prediction : 13.627238

Neg data

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

OrbPairId : 11967555, Prediction : 13.709909

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

OrbPairId : 11967438, Prediction : 16.626970

OPReactantPairId: 2656, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1905, Prediction : 13.657113

Neg data

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

OrbPairId : 11969726, Prediction : 13.802983

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

OrbPairId : 11969609, Prediction : 16.675265

OPReactantPairId: 2147, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2437, Prediction : 23.103938

Neg data

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

OrbPairId : 10518386, Prediction : 25.294292

OPReactantPairId: 2708, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CC[NH2:10].CCN.C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 1963, Prediction : -1.272622

Neg data

[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 12155119, Prediction : 8.390106

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

OrbPairId : 12155057, Prediction : 1.707597

OPReactantPairId: 2502, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 1739, Prediction : -23.950355

Neg data

Cc1ccc(cc1)N.Cc1ccc(cc1)N.c1c[cH:10][c:11](cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 14058760, Prediction : -23.505196

Cc1ccc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+:20]#[N:21].c1ccc(cc1)[N+]#N

OrbPairId : 12932212, Prediction : -9.197868

[H:20][CH2:21][c:22]1[cH:23]cc(cc1)N.Cc1ccc(cc1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 12926929, Prediction : -18.465378

[H:20][CH2:21][c:22]1[cH:23]cc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 12926852, Prediction : -23.365580

[H:20][CH2:21]c1ccc(cc1)N.Cc1ccc(cc1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 12921547, Prediction : -11.880155

[H:20][CH2:21]c1ccc(cc1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 12921471, Prediction : -18.860470

OPReactantPairId: 1505, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 644, Prediction : 39.543916

Neg data

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

OrbPairId : 9371083, Prediction : 40.607995

OPReactantPairId: 1953, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2685, Prediction : -1.113949

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2686, Prediction : -1.057402

Neg data

[cH:10]1ccc2cc(ccc2[cH:11]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 10158915, Prediction : -0.945224

OPReactantPairId: 2656, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2593, Prediction : 13.641332

Neg data

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

OrbPairId : 11971187, Prediction : 13.817704

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

OrbPairId : 11971075, Prediction : 16.668924

OPReactantPairId: 2515, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1753, Prediction : -23.415605

Neg data

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

OrbPairId : 13137618, Prediction : -15.676971

[H:20][CH2:21]N(C)c1ccc(cc1)C.Cc1ccc(cc1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 13126073, Prediction : -21.784147

[H:20][CH2:21]c1ccc(cc1)N(C)C.Cc1ccc(cc1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 13125919, Prediction : -18.463163

OPReactantPairId: 2197, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1399, Prediction : 14.817480

Neg data

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

OrbPairId : 10804183, Prediction : 18.111860

OPReactantPairId: 2708, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

CC[NH2:10].CCN.C[CH:20](C(=O)C)[Br:21].CC(C(=O)C)Br

OrbPairId : 2327, Prediction : -1.167306

Neg data

[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 12154422, Prediction : 8.444526

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

OrbPairId : 12154358, Prediction : 1.797885

OPReactantPairId: 3077, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2597, Prediction : 12.328184

Neg data

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

OrbPairId : 13068003, Prediction : 16.007635

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

OrbPairId : 13067871, Prediction : 15.379502

OPReactantPairId: 1841, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

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 : 7.762122

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

OrbPairId : 1008, Prediction : 7.173052

Neg data

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

OrbPairId : 10682597, Prediction : 7.617104

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

OrbPairId : 10284119, Prediction : 7.430382

OPReactantPairId: 3004, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 2491, Prediction : 17.293797

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

OrbPairId : 2490, Prediction : 18.022488

Neg data

CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 12779019, Prediction : 19.240117

OPReactantPairId: 1642, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2660, Prediction : -1.136265

c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2664, Prediction : -1.064547

Neg data

c1ccc2[cH:10][c:11](ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 15463656, Prediction : -0.875612

[cH:10]1ccc2cc(ccc2[cH:11]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 15351951, Prediction : -0.967589

OPReactantPairId: 2618, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10].CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 1865, Prediction : 15.588990

Neg data

[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O.CCC(C)(N1CCCC1)O.[OH3+]

OrbPairId : 11919511, Prediction : 17.452362

OPReactantPairId: 1953, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1125, Prediction : -0.949404

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1127, Prediction : -0.892733

Neg data

[cH:10]1ccc2cc(ccc2[cH:11]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 10088610, Prediction : -0.780580

OPReactantPairId: 3371, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3125, Prediction : 10.589444

Neg data

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

OrbPairId : 13932683, Prediction : 11.433568

OPReactantPairId: 3029, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:10][C:11](C)(C)[CH+:20]CC(C(C)C)Cl.CC(C)[CH+]CC(C(C)C)Cl

OrbPairId : 2530, Prediction : 1.950885

Neg data

CC(C)[CH+:20][CH2:11][CH:10](C(C)C)Cl.CC(C)[CH+]CC(C(C)C)Cl

OrbPairId : 12822827, Prediction : 3.123616

OPReactantPairId: 2331, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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 : -12.910588

Neg data

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

OrbPairId : 12319244, Prediction : -9.180568

OPReactantPairId: 2531, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2242, Prediction : 12.506606

Neg data

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

OrbPairId : 11608706, Prediction : 18.191674

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

OrbPairId : 11608522, Prediction : 27.012986

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

OrbPairId : 11608495, Prediction : 21.327137

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 : 2.221761

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 : 2.298443

Neg data

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

OrbPairId : 13406767, Prediction : 2.563807

OPReactantPairId: 2061, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCNC(C)[OH:10].CCNC(C)O.[OH3+]

OrbPairId : 1646, Prediction : 14.293698

Neg data

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

OrbPairId : 10284716, Prediction : 18.189982

OPReactantPairId: 2531, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 1770, Prediction : 12.586238

Neg data

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

OrbPairId : 11676420, Prediction : 18.251640

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

OrbPairId : 11675959, Prediction : 27.113725

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

OrbPairId : 11675881, Prediction : 21.464636

OPReactantPairId: 3202, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 2894, Prediction : 8.098515

C[C+:20]=O.C[C+]=O.c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 2896, Prediction : 8.184956

Neg data

[H:10][CH2:11][C+:20]=O.C[C+]=O.c1ccc2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 15564405, Prediction : 8.148375

OPReactantPairId: 3325, ReactionConditionsId: 2

NumPos: 2, numNeg: 6

Pos data

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:13]1[cH:12][cH:11][cH:10]cc1.C=COc1ccccc1

OrbPairId : 3071, Prediction : 8.828695

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.C=CO[c:11]1[cH:10]cccc1.C=COc1ccccc1

OrbPairId : 3072, Prediction : 8.302590

Neg data

[H:20][CH2:21][CH+:22]Oc1ccccc1.C[CH+]Oc1ccccc1.C=COc1c[cH:11][cH:10]cc1.C=COc1ccccc1

OrbPairId : 14406040, Prediction : 9.291013

[H:20][CH2:21][CH+:22]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 13727009, Prediction : 8.939050

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:11]=[CH:10]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 13726929, Prediction : 9.822858

[H:20][CH2:21][CH+:22]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:10]=[CH:11][O:12]c1ccccc1.C=COc1ccccc1

OrbPairId : 13902205, Prediction : 18.647425

C[CH+:20]Oc1ccccc1.C[CH+]Oc1ccccc1.[CH2:10]=[CH:11]Oc1ccccc1.C=COc1ccccc1

OrbPairId : 13688818, Prediction : 14.210109

[H:20][CH2:21][CH+:22]Oc1ccccc1.C[CH+]Oc1ccccc1.C=C[O:12][c:11]1[cH:10]cccc1.C=COc1ccccc1

OrbPairId : 13955162, Prediction : 8.798396

OPReactantPairId: 3500, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3264, Prediction : 8.720928

Neg data

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

OrbPairId : 14301084, Prediction : 11.433568

OPReactantPairId: 2585, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1830, Prediction : -12.943097

Neg data

[H:20][O:21]c1ccccc1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[OH:10]

OrbPairId : 13058172, Prediction : -12.031637