Misranked Orb Pair Display

OPReactantPairId: 1898, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 1065, Prediction : 29.999153

Neg data

[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1031765, Prediction : 31.338888

OPReactantPairId: 2159, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2495, Prediction : 29.115322

Neg data

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

OrbPairId : 1680473, Prediction : 29.887587

OPReactantPairId: 3012, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20](COC)[Br:21].CC(COC)Br

OrbPairId : 2507, Prediction : 20.671772

Neg data

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

OrbPairId : 4476239, Prediction : 23.301910

OPReactantPairId: 2927, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21](C)(C)C1C(CCCC1C=CC)C.CC=CC1CCCC(C1[NH+](C)C)C.[I-:10].[I-]

OrbPairId : 2204, Prediction : 24.973441

Neg data

[H:20][C:21]1(C(CCCC1C=CC)C)[NH+](C)C.CC=CC1CCCC(C1[NH+](C)C)C.[I-:10].[I-]

OrbPairId : 5029466, Prediction : 27.421992

OPReactantPairId: 1966, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1139, Prediction : 25.399192

Neg data

C=CC(=O)[OH:10].[CH2:20]=[CH:21][C:22](=[O:23])O.[OH3+].[OH3+]

OrbPairId : 1229971, Prediction : 25.517871

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

OrbPairId : 1228598, Prediction : 31.303480

OPReactantPairId: 3202, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 40.197750

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

OrbPairId : 2896, Prediction : 40.899483

Neg data

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 5476597, Prediction : 42.159752

C[C+:20]=O.C[C+]=O.c1ccc2cc(cc[c:11]2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N

OrbPairId : 5285637, Prediction : 41.346698

OPReactantPairId: 3238, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 2968, Prediction : 40.197724

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

OrbPairId : 2971, Prediction : 40.877880

Neg data

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 5641529, Prediction : 42.139148

C[C+:20]=O.C[C+]=O.c1ccc2cc(cc[c:11]2[cH:10]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 5439362, Prediction : 41.341057

OPReactantPairId: 3605, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3383, Prediction : 34.650737

Neg data

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

OrbPairId : 7024710, Prediction : 34.707073

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

OrbPairId : 7024178, Prediction : 34.881290

OPReactantPairId: 3211, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2934, Prediction : 40.902212

Neg data

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

OrbPairId : 5785546, Prediction : 41.377168

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

OrbPairId : 5505310, Prediction : 42.258611

C[C+:20]=O.C[C+]=O.[cH:10]1cc[c:13]2[c:12]([cH:11]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5456010, Prediction : 41.222726

C[C+:20]=O.C[C+]=O.c1ccc2[c:11]([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 5380286, Prediction : 42.133920

OPReactantPairId: 2841, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2112, Prediction : 35.568236

Neg data

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

OrbPairId : 3959289, Prediction : 39.585083

OPReactantPairId: 3389, ReactionConditionsId: 1

NumPos: 1, numNeg: 12

Pos data

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

OrbPairId : 3146, Prediction : 28.617331

Neg data

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

OrbPairId : 6239378, Prediction : 32.399977

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

OrbPairId : 6237246, Prediction : 35.789573

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

OrbPairId : 6237154, Prediction : 31.344765

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

OrbPairId : 6236791, Prediction : 36.154078

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

OrbPairId : 6236679, Prediction : 32.065568

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

OrbPairId : 6236572, Prediction : 28.781129

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

OrbPairId : 6236177, Prediction : 29.234423

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

OrbPairId : 6235908, Prediction : 30.219709

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

OrbPairId : 6235482, Prediction : 32.404710

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

OrbPairId : 6235385, Prediction : 32.282193

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

OrbPairId : 6235231, Prediction : 29.012100

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

OrbPairId : 6234541, Prediction : 30.702865

OPReactantPairId: 3180, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

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

OrbPairId : 2779, Prediction : 40.197754

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

OrbPairId : 2782, Prediction : 40.885786

Neg data

C[C+:20]=O.C[C+]=O.c1ccc2cc(c[cH:10][c:11]2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 5774775, Prediction : 41.907398

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

OrbPairId : 5747936, Prediction : 40.748087

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 5416212, Prediction : 42.206840

C[C+:20]=O.C[C+]=O.c1ccc2cc(cc[c:11]2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 5189754, Prediction : 41.360691

OPReactantPairId: 2514, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1752, Prediction : 21.893217

Neg data

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

OrbPairId : 3149463, Prediction : 24.952909

CN(C)[C:20](=[O:21])CCC(=O)OC.CN(C)C(=O)CCC(=O)OC.C[O-:10].C[O-]

OrbPairId : 3147951, Prediction : 22.408478

OPReactantPairId: 1898, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10].CN(C)C=C.[OH3+]

OrbPairId : 2855, Prediction : 30.491502

Neg data

[H:20][OH2+:21].C[N:10](C)C=C.CN(C)C=C.[OH3+]

OrbPairId : 1034932, Prediction : 31.872122

OPReactantPairId: 2462, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[Li:11][O:10][C:20](CC#N)(c1ccccc1)[N:21](C)C.[Li]OC(CC#N)(c1ccccc1)N(C)C

OrbPairId : 1694, Prediction : 29.858043

Neg data

[H:20][CH:21](C#N)C(c1ccccc1)(N(C)C)O[Li].[Li:11][O:10]C(CC#N)(c1ccccc1)N(C)C

OrbPairId : 2667627, Prediction : 30.361357

[H:20][CH:21]([C:22]#[N:23])C(c1ccccc1)(N(C)C)O[Li].[Li:11][O:10]C(CC#N)(c1ccccc1)N(C)C

OrbPairId : 2653463, Prediction : 32.243425

OPReactantPairId: 2749, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2012, Prediction : 27.455999

Neg data

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

OrbPairId : 3669931, Prediction : 30.662152

OPReactantPairId: 2917, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C1C(CCCC1C=CC)C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 2194, Prediction : 25.889674

Neg data

[H:20][C:21]1(C(CCCC1C=CC)C)[NH2+]C.CC=CC1CCCC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 4859654, Prediction : 28.149091

OPReactantPairId: 3166, ReactionConditionsId: 2

NumPos: 2, numNeg: 13

Pos data

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

OrbPairId : 2750, Prediction : 48.342649

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

OrbPairId : 2751, Prediction : 39.659301

Neg data

[H:10][c:11]1ccc(c2c1cccc2)Br.C[C+:20]=O.C[C+]=O.c1ccc2c(c1)cccc2Br

OrbPairId : 5639836, Prediction : 40.136942

[H:10][c:11]1cccc2c1cccc2Br.C[C+:20]=O.C[C+]=O.c1ccc2c(c1)cccc2Br

OrbPairId : 5627513, Prediction : 40.032971

C[C+:20]=O.C[C+]=O.c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5523759, Prediction : 39.667869

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5469714, Prediction : 42.007948

C[C+:20]=O.C[C+]=O.c1c[cH:13][c:12]2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5460504, Prediction : 39.921522

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

OrbPairId : 5439353, Prediction : 40.778642

C[C+:20]=O.C[C+]=O.c1[cH:11][cH:10]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5479628, Prediction : 40.007409

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

OrbPairId : 5384182, Prediction : 40.139790

C[C+:20]=O.C[C+]=O.c1ccc2c(c1)cc[cH:10][c:11]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5303841, Prediction : 40.033296

C[C+:20]=O.C[C+]=O.[cH:10]1cc[c:13]2[c:12]([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5123655, Prediction : 40.727761

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

OrbPairId : 5167779, Prediction : 42.391645

C[C+:20]=O.C[C+]=O.c1ccc2[c:11]([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5058713, Prediction : 42.195312

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

OrbPairId : 5036543, Prediction : 40.942211

OPReactantPairId: 2945, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C(C)CC.CCC(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 2223, Prediction : 26.137205

Neg data

[H:20][C:21](C)(CC)[NH2+]C.CCC(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 4250073, Prediction : 27.383483

OPReactantPairId: 3370, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 3124, Prediction : 28.338202

Neg data

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

OrbPairId : 6145141, Prediction : 28.590904

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

OrbPairId : 6137905, Prediction : 30.044854

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

OrbPairId : 6137761, Prediction : 30.166315

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

OrbPairId : 6137270, Prediction : 29.766567

OPReactantPairId: 2050, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[C:20]1(C[OH+:21]1)C.CCC1(C[OH+]1)C.[OH2:10].O

OrbPairId : 1233, Prediction : 39.294875

Neg data

[H:20][O+:21]1CC1(C)CC.CCC1(C[OH+]1)C.[OH2:10].O

OrbPairId : 1532164, Prediction : 39.793899

OPReactantPairId: 3157, ReactionConditionsId: 2

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 2737, Prediction : 40.240715

Neg data

[H:10][c:11]1cccc2c1c(ccc2)C(=O)C.C[C+:20]=O.C[C+]=O.CC(=O)c1cccc2c1cccc2

OrbPairId : 5833371, Prediction : 40.381603

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

OrbPairId : 5625704, Prediction : 41.641921

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc[c:12]2[c:13]1cc[cH:10][cH:11]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5573153, Prediction : 40.909800

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc[c:11]2c1ccc[cH:10]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5497541, Prediction : 41.513988

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

OrbPairId : 5281028, Prediction : 41.173043

C[C+:20]=O.C[C+]=O.CC(=O)c1cccc2[c:11]1[cH:10]ccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5268347, Prediction : 43.148431

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5229208, Prediction : 40.924955

OPReactantPairId: 3037, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

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 : 37.075055

[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 : 33.306332

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 : 36.730674

CC(C)[C+:20](C)CC=NC.CC(C)[C+](C)CC=NC.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4584497, Prediction : 35.398822

OPReactantPairId: 3703, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 31.036062

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

OrbPairId : 3496, Prediction : 28.231799

Neg data

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

OrbPairId : 7589407, Prediction : 28.553805

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

OrbPairId : 7492403, Prediction : 31.503630

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

OrbPairId : 7365454, Prediction : 32.178831

OPReactantPairId: 2097, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21]c1ccccn1.Cc1ccccn1.[NH2-:10].[NH2-]

OrbPairId : 1285, Prediction : 29.313707

Neg data

[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1.[NH2-:10].[NH2-]

OrbPairId : 1780434, Prediction : 30.238381

OPReactantPairId: 2159, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1356, Prediction : 27.851436

Neg data

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

OrbPairId : 1681394, Prediction : 28.648102

OPReactantPairId: 2568, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H:20][NH2:21].c1c[c-:10]c(nc1)N.c1c[c-]c(nc1)N.N

OrbPairId : 1812, Prediction : 18.079613

Neg data

[H:20][NH2:21].c1c[c-:12][c:11]([n:10]c1)N.c1c[c-]c(nc1)N.N

OrbPairId : 3162373, Prediction : 19.277079

OPReactantPairId: 3154, ReactionConditionsId: 2

NumPos: 2, numNeg: 9

Pos data

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

OrbPairId : 2734, Prediction : 48.645694

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

OrbPairId : 2733, Prediction : 40.082715

Neg data

[H:10][c:11]1cccc2c1c(ccc2)C.C[C+:20]=O.C[C+]=O.Cc1cccc2c1cccc2

OrbPairId : 5589697, Prediction : 40.288033

C[C+:20]=O.C[C+]=O.C[c:11]1[cH:10]ccc2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 5543534, Prediction : 40.450458

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

OrbPairId : 5408940, Prediction : 41.667352

C[C+:20]=O.C[C+]=O.Cc1ccc[c:12]2[c:13]1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2

OrbPairId : 5365206, Prediction : 40.733592

C[C+:20]=O.C[C+]=O.Cc1ccc[c:11]2c1ccc[cH:10]2.Cc1cccc2c1cccc2

OrbPairId : 5294732, Prediction : 41.477633

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

OrbPairId : 5271585, Prediction : 40.253858

C[C+:20]=O.C[C+]=O.Cc1cccc2[c:11]1[cH:10]ccc2.Cc1cccc2c1cccc2

OrbPairId : 5096142, Prediction : 42.924612

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

OrbPairId : 5106924, Prediction : 41.124099

C[C+:20]=O.C[C+]=O.Cc1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2

OrbPairId : 5062923, Prediction : 40.826033

OPReactantPairId: 2536, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(OCC(=O)[O:21]1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 1775, Prediction : 41.910932

Neg data

C[C:20]1([O:21]CC(=O)O1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2994479, Prediction : 42.193707

OPReactantPairId: 2944, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C1C(CC=CC1C)C.CC1CC=CC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 2222, Prediction : 25.973414

Neg data

[H:20][C:21]1(C(CC=CC1C)C)[NH2+]C.CC1CC=CC(C1[NH2+]C)C.[I-:10].[I-]

OrbPairId : 4648703, Prediction : 28.217755

OPReactantPairId: 3706, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][NH+:21](CC)CC.CC[NH2+]CC.CCN(CC)C(C)(C)[OH:10].CCN(CC)C(C)(C)O

OrbPairId : 3499, Prediction : 23.164180

Neg data

[H:20][NH+:21](CC)CC.CC[NH2+]CC.CC[N:10](CC)C(C)(C)O.CCN(CC)C(C)(C)O

OrbPairId : 7393520, Prediction : 26.455578

C[CH2:20][NH2+:21]CC.CC[NH2+]CC.CC[N:10](CC)C(C)(C)O.CCN(CC)C(C)(C)O

OrbPairId : 7392289, Prediction : 23.774008

OPReactantPairId: 3005, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2492, Prediction : 35.143237

Neg data

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

OrbPairId : 4488538, Prediction : 35.699838

OPReactantPairId: 3177, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

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 : 40.903480

Neg data

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2c(c1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5619965, Prediction : 41.542717

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 : 41.433789

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 : 42.290985

C[C+:20]=O.C[C+]=O.c1ccc2[c:11]([cH:10]1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5138224, Prediction : 42.187884

OPReactantPairId: 2895, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2171, Prediction : 25.273526

Neg data

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

OrbPairId : 4064134, Prediction : 25.979652

C[CH:20](C)[NH+:21](C)C.CC(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4063369, Prediction : 25.406384

OPReactantPairId: 2771, ReactionConditionsId: 3

NumPos: 1, numNeg: 10

Pos data

[H:20][N+:21]1(CCCC1)C(=C)C.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 2036, Prediction : 25.840138

Neg data

[H:20][CH:21]1CCC[NH+]1C(=C)C.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 3720846, Prediction : 26.258036

[H:20][CH:21]=C(C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 3720791, Prediction : 29.252149

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

OrbPairId : 3719911, Prediction : 29.170028

C[C:21](=[CH2:20])[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 3719396, Prediction : 29.082450

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

OrbPairId : 3719351, Prediction : 31.249145

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

OrbPairId : 3719323, Prediction : 30.531156

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

OrbPairId : 3719220, Prediction : 27.228517

[CH3:20][C:21](=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 3718983, Prediction : 26.139904

CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C[C:20](=[O:21])[O-:10].CC(=O)[O-]

OrbPairId : 3718641, Prediction : 29.027974

CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.[CH3:21][C:20](=O)[O-:10].CC(=O)[O-]

OrbPairId : 3718604, Prediction : 26.267124

OPReactantPairId: 3190, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2865, Prediction : 47.301452

Neg data

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

OrbPairId : 5281934, Prediction : 49.152622

OPReactantPairId: 3198, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2875, Prediction : 40.917101

Neg data

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

OrbPairId : 5405498, Prediction : 42.303741

C[C+:20]=O.C[C+]=O.c1ccc2[c:11]([cH:10]1)cccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 5290495, Prediction : 42.150128

OPReactantPairId: 3589, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1ccc(cc1)CC(=O)CC(=O)[O:21][C:20](c2ccccc2)(O)[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(c2ccccc2)(O)[O-]

OrbPairId : 3364, Prediction : 38.820983

Neg data

c1ccc(cc1)CC(=O)CC(=O)O[C:20](c2ccccc2)([OH:21])[O-:10].c1ccc(cc1)CC(=O)CC(=O)OC(c2ccccc2)(O)[O-]

OrbPairId : 8195556, Prediction : 39.074519

OPReactantPairId: 2987, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 2429, Prediction : 40.254753

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

OrbPairId : 2427, Prediction : 35.572409

Neg data

CC[CH+:20]C.CC[CH+]C.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4357228, Prediction : 38.943118

OPReactantPairId: 2117, ReactionConditionsId: 6

NumPos: 2, numNeg: 8

Pos data

Cc1cc[cH:20][n:21]c1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1306, Prediction : 26.601887

Cc1ccc[n:21][cH:20]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1307, Prediction : 24.024378

Neg data

[H:20][CH2:21]c1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1807447, Prediction : 29.549363

C[c:21]1[cH:22][cH:23]cn[cH:20]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1807109, Prediction : 24.777212

Cc1[cH:20][cH:21][cH:22][n:23]c1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1806004, Prediction : 24.584602

C[c:23]1cc[cH:20][n:21][cH:22]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805407, Prediction : 27.749127

[H:20][c:21]1ccn[cH:23][c:22]1C.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805248, Prediction : 24.057416

[H:20][CH2:21][c:22]1cccn[cH:23]1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1805064, Prediction : 29.485271

[H:21][CH2:20]c1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804367, Prediction : 24.055653

[CH3:20][c:21]1cccnc1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1804288, Prediction : 27.914167

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 : 27.754527

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

OrbPairId : 3111, Prediction : 29.374102

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 : 3555735, Prediction : 28.813220

OPReactantPairId: 2127, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H:20][NH2:21].Cc1cccc([c-:10]1)N.Cc1cccc([c-]1)N.N

OrbPairId : 1319, Prediction : 17.883379

Neg data

[H:20][NH2:21].Cc1cc[cH:10][c:11]([c-:12]1)N.Cc1cccc([c-]1)N.N

OrbPairId : 1666385, Prediction : 19.797413

OPReactantPairId: 3430, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3190, Prediction : 29.491178

Neg data

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

OrbPairId : 6375864, Prediction : 30.044854

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

OrbPairId : 6375694, Prediction : 30.166315

OPReactantPairId: 2846, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21]c1ccccn1.Cc1ccccn1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2121, Prediction : 34.467962

Neg data

[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4355100, Prediction : 35.956471

OPReactantPairId: 1559, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 706, Prediction : 28.300562

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

OrbPairId : 705, Prediction : 26.279953

Neg data

C[N:10](C)c1ccccc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 280656, Prediction : 26.386857

OPReactantPairId: 2628, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][CH:10]=CCC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 1876, Prediction : 45.068148

Neg data

[H:20][OH2+:21].[Li][CH:10]=[CH:11]CC[O-].[Li]C=CCC[O-].[OH3+]

OrbPairId : 3279166, Prediction : 46.636366

OPReactantPairId: 2891, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C(C)C.CC(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 2168, Prediction : 26.186692

Neg data

[H:20][C:21](C)(C)[NH2+]C.CC(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 4057724, Prediction : 26.675102

OPReactantPairId: 3014, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 34.618885

Neg data

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

OrbPairId : 4509764, Prediction : 36.034148

OPReactantPairId: 1374, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[C:20]1(C[OH+:21]1)C.CCC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 503, Prediction : 36.931413

Neg data

[H:20][O+:21]1CC1(C)CC.CCC1(C[OH+]1)C.[Br-:10].[Br-]

OrbPairId : 7608, Prediction : 36.995990

OPReactantPairId: 3024, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3099, Prediction : 26.793501

Neg data

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

OrbPairId : 4485602, Prediction : 27.520526

OPReactantPairId: 2915, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2192, Prediction : 24.987529

Neg data

CC[C:20](C)(C)[NH+:21](C)C.CCC(C)(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4097074, Prediction : 26.813088

OPReactantPairId: 3552, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3319, Prediction : 24.373558

Neg data

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

OrbPairId : 7324019, Prediction : 24.622890

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1723, Prediction : 44.105564

Neg data

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

OrbPairId : 2969388, Prediction : 44.347087

OPReactantPairId: 1454, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 585, Prediction : 30.597159

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

OrbPairId : 587, Prediction : 28.783345

Neg data

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

OrbPairId : 8988459, Prediction : 30.320598

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

OrbPairId : 8968043, Prediction : 33.908154

OPReactantPairId: 2901, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)c1ccccc1.C[NH2+]c1ccccc1.[I-:10].[I-]

OrbPairId : 2178, Prediction : 23.352179

Neg data

[CH3:20][NH2+:21]c1ccccc1.C[NH2+]c1ccccc1.[I-:10].[I-]

OrbPairId : 4079064, Prediction : 24.278760

OPReactantPairId: 3179, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

Pos data

C[C+:20]=O.C[C+]=O.c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 2777, Prediction : 41.477023

Neg data

C[C+:20]=O.C[C+]=O.c1ccc2cc(c[cH:10][c:11]2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5642122, Prediction : 41.809157

C[C+:20]=O.C[C+]=O.c1cc[c:11]2[cH:10]c(ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5452185, Prediction : 42.323981

C[C+:20]=O.C[C+]=O.c1c[cH:10][c:11]2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5344052, Prediction : 42.222518

OPReactantPairId: 3155, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2735, Prediction : 47.362540

Neg data

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

OrbPairId : 5026651, Prediction : 48.707650

OPReactantPairId: 2767, ReactionConditionsId: 3

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 2032, Prediction : 21.308221

Neg data

CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10].[CH2:20]=[CH:21][C:22](=[O:23])O

OrbPairId : 4076398, Prediction : 24.292356

CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])[OH:10].C=CC(=O)O

OrbPairId : 4076317, Prediction : 22.121300

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

OrbPairId : 3823380, Prediction : 23.206723

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

OrbPairId : 3822467, Prediction : 26.687839

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

OrbPairId : 3821513, Prediction : 24.110628

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

OrbPairId : 3814238, Prediction : 21.977355

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

OrbPairId : 3813522, Prediction : 24.906377

C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])O.C=CC(=O)O

OrbPairId : 3756467, Prediction : 21.410934

OPReactantPairId: 1884, ReactionConditionsId: 3

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 1365, Prediction : 19.582335

Neg data

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

OrbPairId : 1070405, Prediction : 20.090267

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

OrbPairId : 1069537, Prediction : 24.292356

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

OrbPairId : 1069454, Prediction : 22.121300

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

OrbPairId : 1068212, Prediction : 20.624772

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

OrbPairId : 996593, Prediction : 21.312352

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

OrbPairId : 995999, Prediction : 25.490472

CC[NH2:10].CCN.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 995332, Prediction : 21.961731

OPReactantPairId: 1432, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 560, Prediction : 39.729969

Neg data

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

OrbPairId : 14984, Prediction : 40.874913

OPReactantPairId: 2768, ReactionConditionsId: 3

NumPos: 1, numNeg: 10

Pos data

[H:20][N+:21]1(CCCC1)C(=C)C.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 2033, Prediction : 26.032573

Neg data

[H:20][CH:21]=C(C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3807443, Prediction : 29.543593

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

OrbPairId : 3805306, Prediction : 29.390637

C[C:21](=[CH2:20])[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3804087, Prediction : 29.324269

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

OrbPairId : 3804004, Prediction : 31.441021

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

OrbPairId : 3803914, Prediction : 30.748201

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

OrbPairId : 3803710, Prediction : 27.535680

[CH3:20][C:21](=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3803180, Prediction : 26.422860

CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.[CH2:20]=[CH:21][C:22](=[O:23])[O-:10].C=CC(=O)[O-]

OrbPairId : 3802264, Prediction : 28.556660

CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C=C[C:20](=[O:21])[O-:10].C=CC(=O)[O-]

OrbPairId : 3802112, Prediction : 28.165454

CC(=C)[NH+]1CCCC1.CC(=C)[NH+]1CCCC1.C=[CH:21][C:20](=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3802039, Prediction : 27.073630

OPReactantPairId: 2536, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(OCC(=O)[O:21]1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2582, Prediction : 41.056419

Neg data

C[C:20]1([O:21]CC(=O)O1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 8864172, Prediction : 41.347128

OPReactantPairId: 3200, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.CO[c:11]1ccc2ccccc2[cH:10]1.COc1ccc2ccccc2c1

OrbPairId : 2884, Prediction : 41.694749

Neg data

C[C+:20]=O.C[C+]=O.COc1ccc2ccc[cH:10][c:11]2c1.COc1ccc2ccccc2c1

OrbPairId : 5746031, Prediction : 42.118197

C[C+:20]=O.C[C+]=O.COc1ccc2cccc[c:11]2[cH:10]1.COc1ccc2ccccc2c1

OrbPairId : 5357039, Prediction : 42.191046

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 886, Prediction : 23.905101

Neg data

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

OrbPairId : 610814, Prediction : 27.736384

OPReactantPairId: 2909, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C(C)(C)CC.CCC(C)(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 2185, Prediction : 25.941103

Neg data

CC[C:20](C)(C)[NH2+:21]C.CCC(C)(C)[NH2+]C.[I-:10].[I-]

OrbPairId : 4185375, Prediction : 27.520392

OPReactantPairId: 1702, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 856, Prediction : 23.589405

Neg data

CC(=[O+:21][CH2:20]CO)C.CC(=[O+]CCO)C

OrbPairId : 544159, Prediction : 24.901839

OPReactantPairId: 3124, ReactionConditionsId: 3

NumPos: 1, numNeg: 25

Pos data

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

OrbPairId : 2651, Prediction : 15.394255

Neg data

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

OrbPairId : 4850429, Prediction : 15.484685

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

OrbPairId : 4821269, Prediction : 21.338358

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

OrbPairId : 4821213, Prediction : 21.820063

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

OrbPairId : 4821158, Prediction : 21.683547

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

OrbPairId : 4821047, Prediction : 18.895782

CC=NO[C:21](=O)[CH3:20].CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4820993, Prediction : 18.516267

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

OrbPairId : 4820876, Prediction : 26.205854

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

OrbPairId : 4820811, Prediction : 27.830581

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

OrbPairId : 4820753, Prediction : 15.594066

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

OrbPairId : 4820685, Prediction : 18.739651

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

OrbPairId : 4820406, Prediction : 21.730473

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

OrbPairId : 4820300, Prediction : 25.785415

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

OrbPairId : 4820241, Prediction : 24.236253

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

OrbPairId : 4820177, Prediction : 16.825671

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

OrbPairId : 4820113, Prediction : 20.690199

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

OrbPairId : 4820043, Prediction : 18.613945

[CH3:20][CH:21]=NOC(=O)C.CC=NOC(=O)C.CC(=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819990, Prediction : 20.415139

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

OrbPairId : 4819881, Prediction : 17.560793

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

OrbPairId : 4819670, Prediction : 19.181021

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

OrbPairId : 4819602, Prediction : 22.679951

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

OrbPairId : 4819554, Prediction : 19.872834

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

OrbPairId : 4819508, Prediction : 29.027974

CC=NOC(=O)C.CC=NOC(=O)C.[CH3:21][C:20](=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819462, Prediction : 26.267124

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

OrbPairId : 4819291, Prediction : 18.353808

CC=NOC(=O)C.CC=NOC(=O)C.[CH3:20][C:21](=O)[O-:10].CC(=O)[O-]

OrbPairId : 4819138, Prediction : 16.367384

OPReactantPairId: 2823, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2093, Prediction : 34.760397

Neg data

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

OrbPairId : 3981826, Prediction : 35.778623

OPReactantPairId: 3213, ReactionConditionsId: 2

NumPos: 3, numNeg: 3

Pos data

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

OrbPairId : 2944, Prediction : 47.392589

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

OrbPairId : 2940, Prediction : 47.060156

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

OrbPairId : 2936, Prediction : 38.368220

Neg data

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

OrbPairId : 5443800, Prediction : 38.780064

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

OrbPairId : 5390005, Prediction : 38.937867

C[C+:20]=O.C[C+]=O.COc1cc[cH:10][cH:11][c:12]1[Br:13].COc1ccccc1Br

OrbPairId : 5358642, Prediction : 39.718540

OPReactantPairId: 1454, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 31.510444

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

OrbPairId : 3059, Prediction : 29.732396

Neg data

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

OrbPairId : 999343, Prediction : 31.085202

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

OrbPairId : 754259, Prediction : 34.659630

OPReactantPairId: 3478, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[C-]#CC[CH2:20][Br:21].[C-]#CCCBr.[OH-:10].[OH-]

OrbPairId : 3242, Prediction : 37.280036

Neg data

[C-:11]#[C:10]CCBr.[C-]#CC[CH2:20][Br:21].[OH-].[OH-]

OrbPairId : 6539675, Prediction : 39.370970

OPReactantPairId: 2960, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2244, Prediction : 24.838360

Neg data

CC[C:20](CC)(C(C)C)[NH+:21](C)C.CCC(CC)(C(C)C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4545365, Prediction : 26.415325

OPReactantPairId: 2267, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1474, Prediction : 35.564602

Neg data

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

OrbPairId : 2031001, Prediction : 35.564655

OPReactantPairId: 1853, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2901, Prediction : 34.958374

Neg data

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

OrbPairId : 893727, Prediction : 38.758224

OPReactantPairId: 2958, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C(CC)(CC)C(C)C.CCC(CC)(C(C)C)[NH2+]C.[I-:10].[I-]

OrbPairId : 2241, Prediction : 25.794176

Neg data

CC[C:20](CC)(C(C)C)[NH2+:21]C.CCC(CC)(C(C)C)[NH2+]C.[I-:10].[I-]

OrbPairId : 4467805, Prediction : 27.091947

OPReactantPairId: 2513, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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 : 24.590582

Neg data

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

OrbPairId : 3071151, Prediction : 26.380029

C[N:10](C)c1ccccc1.CN(C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2917815, Prediction : 26.143586

OPReactantPairId: 2951, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2229, Prediction : 25.223260

Neg data

[H:20][C:21](C)(CC)[NH+](C)C.CCC(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4313441, Prediction : 26.692349

CC[CH:20](C)[NH+:21](C)C.CCC(C)[NH+](C)C.[I-:10].[I-]

OrbPairId : 4311933, Prediction : 25.284541

OPReactantPairId: 2903, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21](C)(C)c1ccccc1.C[NH+](C)c1ccccc1.[I-:10].[I-]

OrbPairId : 2180, Prediction : 22.391070

Neg data

[CH3:20][NH+:21](C)c1ccccc1.C[NH+](C)c1ccccc1.[I-:10].[I-]

OrbPairId : 4085127, Prediction : 23.289907

OPReactantPairId: 2950, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21](C)(C)C1C(CC=CC1C)C.CC1CC=CC(C1[NH+](C)C)C.[I-:10].[I-]

OrbPairId : 2228, Prediction : 25.057999

Neg data

[H:20][C:21]1(C(CC=CC1C)C)[NH+](C)C.CC1CC=CC(C1[NH+](C)C)C.[I-:10].[I-]

OrbPairId : 4788301, Prediction : 27.491225

OPReactantPairId: 3203, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 2903, Prediction : 40.197753

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 2909, Prediction : 40.883977

Neg data

C[C+:20]=O.C[C+]=O.CC(=O)c1ccc2ccc[cH:10][c:11]2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 5967177, Prediction : 42.212615

C[C+:20]=O.C[C+]=O.CC(=O)c1cc[c:11]2[cH:10]cccc2c1.CC(=O)c1ccc2ccccc2c1

OrbPairId : 5744399, Prediction : 41.362463

OPReactantPairId: 2976, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2318, Prediction : 37.122132

[H:20][CH:21](c1ccccc1)[C+:22](C)C(C)C.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2317, Prediction : 30.845617

Neg data

[H:20][C:21](C)(C)[C+:22](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4400612, Prediction : 36.619684

CC(C)[C+:20](C)Cc1ccccc1.CC(C)[C+](C)Cc1ccccc1.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4381033, Prediction : 35.264453

OPReactantPairId: 3414, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 3173, Prediction : 28.976665

Neg data

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

OrbPairId : 6289492, Prediction : 30.044854

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

OrbPairId : 6289356, Prediction : 30.166315

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

OrbPairId : 6289046, Prediction : 29.451984

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 1051, Prediction : 21.401348

Neg data

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

OrbPairId : 1066958, Prediction : 21.660346

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

OrbPairId : 1065955, Prediction : 25.517871

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

OrbPairId : 1065870, Prediction : 23.439052

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

OrbPairId : 1064660, Prediction : 21.997190

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

OrbPairId : 992193, Prediction : 22.963122

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

OrbPairId : 991632, Prediction : 26.785223

CC[NH2:10].CCN.[CH2:20]=[CH:21]C(=O)O.C=CC(=O)O

OrbPairId : 990983, Prediction : 23.408190

OPReactantPairId: 3065, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

C1[CH:20]([O:21]1)CCC[O-:10].C1C(O1)CCC[O-]

OrbPairId : 2584, Prediction : 23.069719

Neg data

[CH2:20]1C([O:21]1)CCC[O-:10].C1C(O1)CCC[O-]

OrbPairId : 4708364, Prediction : 23.845644

OPReactantPairId: 3712, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 3508, Prediction : 24.099817

Neg data

C1CCC(=O)C(C1)CCCN.C1CCC(=O)C(C1)CCCN.C1CC[C:20]2(C(C1)CCC[NH2+:21]2)[OH:10].C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 8032685, Prediction : 35.037591

C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CC[C:20]2(C(C1)CCC[NH2+:21]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 7812232, Prediction : 24.493307

OPReactantPairId: 3199, ReactionConditionsId: 2

NumPos: 2, numNeg: 9

Pos data

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

OrbPairId : 2883, Prediction : 48.631321

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

OrbPairId : 2882, Prediction : 39.792102

Neg data

C[C+:20]=O.C[C+]=O.CO[c:11]1[cH:10]ccc2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 5885934, Prediction : 40.043499

[H:10][c:11]1cccc2c1c(ccc2)OC.C[C+:20]=O.C[C+]=O.COc1cccc2c1cccc2

OrbPairId : 5932086, Prediction : 39.965237

C[C+:20]=O.C[C+]=O.COc1ccc[c:12]2[c:13]1cc[cH:10][cH:11]2.COc1cccc2c1cccc2

OrbPairId : 5707336, Prediction : 40.902727

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

OrbPairId : 5751573, Prediction : 41.592008

C[C+:20]=O.C[C+]=O.COc1ccc[c:11]2c1ccc[cH:10]2.COc1cccc2c1cccc2

OrbPairId : 5638787, Prediction : 41.439167

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

OrbPairId : 5614651, Prediction : 40.236942

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

OrbPairId : 5451190, Prediction : 40.828716

C[C+:20]=O.C[C+]=O.COc1cccc2[c:11]1[cH:10]ccc2.COc1cccc2c1cccc2

OrbPairId : 5439652, Prediction : 42.460687

C[C+:20]=O.C[C+]=O.COc1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2

OrbPairId : 5405499, Prediction : 40.651809

OPReactantPairId: 2514, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2354, Prediction : 23.283475

Neg data

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

OrbPairId : 3163692, Prediction : 25.769964

OPReactantPairId: 1932, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1100, Prediction : 34.182602

Neg data

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

OrbPairId : 1317216, Prediction : 34.592579

OPReactantPairId: 2642, ReactionConditionsId: 3

NumPos: 1, numNeg: 9

Pos data

[H:21][C:20]1(C=CC=C[N-:10]1)C=C.C=CC1C=CC=C[N-]1

OrbPairId : 1890, Prediction : 22.080042

Neg data

[CH2:20]=[CH:21]C1C=C[CH:10]=[CH:11][N-:12]1.C=CC1C=CC=C[N-]1

OrbPairId : 3591408, Prediction : 22.305168

[H:20][CH:21]=CC1C=CC=C[N-]1.C=CC1C=CC=C[N-:10]1

OrbPairId : 3590379, Prediction : 23.058765

[H:20][CH:21]=CC1C=CC=C[N-:10]1.C=CC1C=CC=C[N-]1

OrbPairId : 3590305, Prediction : 27.281179

[H:23][C:22]1(C=CC=C[N-]1)[CH:21]=[CH2:20].C=CC1C=CC=C[N-:10]1

OrbPairId : 3585357, Prediction : 24.904920

[H:23][C:22]1(C=CC=C[N-:10]1)[CH:21]=[CH2:20].C=CC1C=CC=C[N-]1

OrbPairId : 3585264, Prediction : 22.689092

C=C[CH:20]1[CH:21]=CC=C[N-:10]1.C=CC1C=CC=C[N-]1

OrbPairId : 3584631, Prediction : 22.515442

C=[CH:21][CH:20]1C=CC=C[N-:10]1.C=CC1C=CC=C[N-]1

OrbPairId : 3583939, Prediction : 22.539496

C=CC1C=CC=C[N-:10]1.[CH2:20]=[CH:21]C1C=CC=C[N-]1

OrbPairId : 3582725, Prediction : 23.021391

[CH2:20]=[CH:21]C1C=CC=C[N-:10]1.C=CC1C=CC=C[N-]1

OrbPairId : 3582657, Prediction : 28.295046

OPReactantPairId: 1853, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1019, Prediction : 34.588136

Neg data

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

OrbPairId : 875858, Prediction : 38.289122

OPReactantPairId: 3083, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H-].[H-:10].[H:20][CH2:21]c1ccccn1.Cc1ccccn1

OrbPairId : 2608, Prediction : 33.843472

Neg data

[H-].[H-:10].[H:20][CH2:21][c:22]1cccc[n:23]1.Cc1ccccn1

OrbPairId : 4863259, Prediction : 34.541754

OPReactantPairId: 1788, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 949, Prediction : 32.143319

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

OrbPairId : 954, Prediction : 33.545027

Neg data

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

OrbPairId : 758735, Prediction : 35.630483

OPReactantPairId: 3549, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

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 : 25.930332

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 : 26.662735

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

OrbPairId : 7312539, Prediction : 28.159679

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

OrbPairId : 7311630, Prediction : 26.178658

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

OrbPairId : 7311405, Prediction : 26.107537

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 : 28.219741

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

OrbPairId : 1916, Prediction : 27.283440

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 : 3562781, Prediction : 27.761182

OPReactantPairId: 1441, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 571, Prediction : 29.723235

Neg data

C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C([O:10]1)CO.C1C(O1)CO

OrbPairId : 230052, Prediction : 30.572950

OPReactantPairId: 3024, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2522, Prediction : 24.353057

Neg data

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

OrbPairId : 4494246, Prediction : 24.996125

OPReactantPairId: 3161, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[C+:20]=O.C[C+]=O.C[c:11]1ccc2ccccc2[cH:10]1.Cc1ccc2ccccc2c1

OrbPairId : 2744, Prediction : 41.853732

Neg data

C[C+:20]=O.C[C+]=O.Cc1ccc2ccc[cH:10][c:11]2c1.Cc1ccc2ccccc2c1

OrbPairId : 5459335, Prediction : 42.169554

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 : 36.678618

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

OrbPairId : 2775, Prediction : 35.274446

Neg data

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

OrbPairId : 5034500, Prediction : 38.691073

OPReactantPairId: 3034, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 2537, Prediction : 37.462245

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

OrbPairId : 2536, Prediction : 34.393813

Neg data

CCC[C+:20](C)C.CCC[C+](C)C.C[C:11](C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4559005, Prediction : 35.752803