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 : 10.213272

Neg data

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

OrbPairId : 1031765, Prediction : 11.332967

OPReactantPairId: 3012, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2507, Prediction : -0.144998

Neg data

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

OrbPairId : 4476239, Prediction : 1.298102

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 : 2.733853

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 : 5.538474

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 : 5.916840

Neg data

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

OrbPairId : 1229971, Prediction : 6.914929

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

OrbPairId : 1228598, Prediction : 12.226872

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 : 21.632310

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

OrbPairId : 2896, Prediction : 22.468508

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 : 22.902476

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

OrbPairId : 5285637, Prediction : 21.946768

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 : 21.632283

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 : 22.443664

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 : 22.880003

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 : 21.941096

OPReactantPairId: 1761, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 920, Prediction : 8.710673

Neg data

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

OrbPairId : 1044901, Prediction : 8.855474

OPReactantPairId: 3605, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3383, Prediction : 15.678039

Neg data

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

OrbPairId : 7024710, Prediction : 15.730943

OPReactantPairId: 3211, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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 : 22.468476

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 : 23.266086

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 : 23.911267

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 : 22.889113

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 : 17.603664

Neg data

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

OrbPairId : 3959289, Prediction : 21.384399

OPReactantPairId: 3389, ReactionConditionsId: 1

NumPos: 1, numNeg: 15

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 : 8.709832

Neg data

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

OrbPairId : 6239930, Prediction : 9.399400

[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 : 14.390635

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

OrbPairId : 6237246, Prediction : 18.910064

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

OrbPairId : 6237154, Prediction : 11.616891

C=C[C:21](=O)[NH2:20].C=CC(=O)N.C=CC(=N)[O-:10].C=CC(=N)[O-]

OrbPairId : 6237009, Prediction : 9.480542

[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 : 18.417473

[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 : 14.244890

[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 : 9.196807

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

OrbPairId : 6236177, Prediction : 8.719394

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

OrbPairId : 6235908, Prediction : 11.449156

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

OrbPairId : 6235541, Prediction : 10.228667

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 : 15.087714

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

OrbPairId : 6235385, Prediction : 14.078733

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

OrbPairId : 6235231, Prediction : 10.351518

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

OrbPairId : 6234541, Prediction : 12.085825

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 : 21.632314

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 : 22.454582

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 : 22.381266

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 : 22.088648

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 : 22.950377

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 : 21.961067

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 : 0.021254

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 : 3.238209

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

OrbPairId : 3147951, Prediction : 0.271254

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 : 10.937329

Neg data

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

OrbPairId : 1034932, Prediction : 12.082245

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 : 8.702819

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 : 8.765124

[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 : 10.387456

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 : 6.332446

Neg data

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

OrbPairId : 3669931, Prediction : 9.532000

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 : 3.747552

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 : 6.550434

OPReactantPairId: 3166, ReactionConditionsId: 2

NumPos: 2, numNeg: 6

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 : 30.063606

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 : 21.390973

Neg data

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

OrbPairId : 5469714, Prediction : 22.408997

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 : 21.535092

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 : 21.478441

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

OrbPairId : 5167779, Prediction : 24.062851

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

OrbPairId : 5058713, Prediction : 22.959948

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

OrbPairId : 5036543, Prediction : 22.518964

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 : 4.325492

Neg data

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

OrbPairId : 4250073, Prediction : 5.925655

OPReactantPairId: 3370, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3124, Prediction : 9.106749

Neg data

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

OrbPairId : 6137761, Prediction : 11.212546

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

OrbPairId : 6137270, Prediction : 10.689605

OPReactantPairId: 3157, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 2737, Prediction : 21.687642

Neg data

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

OrbPairId : 5625704, Prediction : 23.183870

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

OrbPairId : 5497541, Prediction : 22.142552

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

OrbPairId : 5281028, Prediction : 22.787474

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

OrbPairId : 5268347, Prediction : 23.999319

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 : 17.863339

[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 : 13.860866

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 : 18.000953

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 : 15.537731

OPReactantPairId: 3703, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

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 : 9.808556

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

OrbPairId : 3496, Prediction : 6.793874

Neg data

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

OrbPairId : 7589407, Prediction : 7.209299

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

OrbPairId : 7492403, Prediction : 12.344085

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

OrbPairId : 7474529, Prediction : 7.671017

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

OrbPairId : 7365454, Prediction : 12.761532

OPReactantPairId: 2097, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1285, Prediction : 8.122569

Neg data

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

OrbPairId : 1780434, Prediction : 9.502694

OPReactantPairId: 2568, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1812, Prediction : -5.536225

Neg data

[H:20][NH2:21].c1c[c-]c(nc1)N.c1c[c-]c(nc1)N.[NH3:10]

OrbPairId : 3237408, Prediction : -5.417648

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

OrbPairId : 3162373, Prediction : -4.229281

OPReactantPairId: 3154, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

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

OrbPairId : 2734, Prediction : 30.255968

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

OrbPairId : 2733, Prediction : 21.727742

Neg data

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

OrbPairId : 5408940, Prediction : 23.208090

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

OrbPairId : 5294732, Prediction : 22.105210

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

OrbPairId : 5096142, Prediction : 23.757039

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

OrbPairId : 5106924, Prediction : 22.725966

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 : 22.120373

Neg data

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

OrbPairId : 2994479, Prediction : 22.417168

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 : 3.944491

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 : 6.706414

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 : 2.651138

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 : 5.612005

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 : 2.849151

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 : 14.523882

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 : 15.166499

OPReactantPairId: 3177, ReactionConditionsId: 2

NumPos: 1, numNeg: 3

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 : 22.472579

Neg data

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

OrbPairId : 5544158, Prediction : 23.262616

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 : 23.946908

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 : 22.945360

OPReactantPairId: 2895, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2171, Prediction : 3.430139

Neg data

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

OrbPairId : 4064134, Prediction : 4.070003

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 : 4.383385

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 : 4.679548

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

OrbPairId : 3720791, Prediction : 8.467832

[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 : 9.009933

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

OrbPairId : 3719396, Prediction : 7.686172

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

OrbPairId : 3719351, Prediction : 11.106594

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

OrbPairId : 3719323, Prediction : 10.351446

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

OrbPairId : 3719220, Prediction : 6.615273

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

OrbPairId : 3718983, Prediction : 4.685223

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

OrbPairId : 3718641, Prediction : 8.955654

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

OrbPairId : 3718604, Prediction : 5.387420

OPReactantPairId: 1508, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2705, Prediction : 3.273325

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2708, Prediction : 4.171790

Neg data

c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 669951, Prediction : 3.434770

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 : 28.702838

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 : 30.771865

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 : 22.486432

Neg data

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

OrbPairId : 5405498, Prediction : 23.960102

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

OrbPairId : 5290495, Prediction : 22.906952

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 : 20.135392

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 : 20.460052

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 : 21.289931

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

OrbPairId : 2427, Prediction : 16.586777

Neg data

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

OrbPairId : 4357228, Prediction : 19.198866

OPReactantPairId: 2117, ReactionConditionsId: 6

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 1306, Prediction : 4.138018

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

OrbPairId : 1307, Prediction : 1.278735

Neg data

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

OrbPairId : 1807447, Prediction : 8.404091

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

OrbPairId : 1807109, Prediction : 2.108379

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

OrbPairId : 1806004, Prediction : 2.140010

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

OrbPairId : 1805407, Prediction : 5.811709

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

OrbPairId : 1805064, Prediction : 8.509580

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

OrbPairId : 1804367, Prediction : 2.346412

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

OrbPairId : 1804288, Prediction : 6.337285

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 : 6.865720

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

OrbPairId : 3111, Prediction : 9.909429

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 : 9.226153

OPReactantPairId: 2127, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1319, Prediction : -5.609966

Neg data

[H:20][NH2:21].Cc1cccc([c-]1)N.Cc1cccc([c-]1)N.[NH3:10]

OrbPairId : 1879435, Prediction : -5.417648

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

OrbPairId : 1666385, Prediction : -3.746713

OPReactantPairId: 3430, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3190, Prediction : 10.287477

Neg data

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

OrbPairId : 6375694, Prediction : 11.212546

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 : 14.294939

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 : 17.144722

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 : 27.074432

Neg data

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

OrbPairId : 3279166, Prediction : 28.886682

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 : 4.436206

Neg data

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

OrbPairId : 4057724, Prediction : 5.059078

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 : 15.075432

Neg data

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

OrbPairId : 4509764, Prediction : 15.426491

OPReactantPairId: 3024, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3099, Prediction : 7.591749

Neg data

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

OrbPairId : 4485602, Prediction : 8.617288

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 : 3.194080

Neg data

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

OrbPairId : 4097074, Prediction : 5.035747

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 : 24.795763

Neg data

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

OrbPairId : 2969388, Prediction : 25.050820

OPReactantPairId: 2930, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2207, Prediction : 7.594603

Neg data

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

OrbPairId : 4181930, Prediction : 8.368417

OPReactantPairId: 1454, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

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 : 10.980550

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

OrbPairId : 587, Prediction : 8.612686

Neg data

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

OrbPairId : 8988459, Prediction : 11.794004

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

OrbPairId : 8985446, Prediction : 8.969143

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

OrbPairId : 8968043, Prediction : 15.533331

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 : 0.573182

Neg data

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

OrbPairId : 4079064, Prediction : 1.804962

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 : 28.820131

Neg data

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

OrbPairId : 5026651, Prediction : 30.294532

OPReactantPairId: 2767, ReactionConditionsId: 3

NumPos: 1, numNeg: 10

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 : 0.187362

Neg data

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

OrbPairId : 4077368, Prediction : 0.673858

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

OrbPairId : 4076398, Prediction : 4.718411

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

OrbPairId : 4076317, Prediction : 2.357936

[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 : 4.107055

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 : 7.057329

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 : 4.188782

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

OrbPairId : 3814238, Prediction : 0.424865

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

OrbPairId : 3813522, Prediction : 4.543632

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 : 1.570505

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

OrbPairId : 3755491, Prediction : 0.541004

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 : -0.854864

Neg data

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

OrbPairId : 1070405, Prediction : 0.673858

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

OrbPairId : 1069537, Prediction : 4.718411

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

OrbPairId : 1069454, Prediction : 2.357936

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

OrbPairId : 1068212, Prediction : 0.156819

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

OrbPairId : 996593, Prediction : 1.917769

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

OrbPairId : 995999, Prediction : 6.053859

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

OrbPairId : 995332, Prediction : 1.683072

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 : 21.263925

Neg data

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

OrbPairId : 14984, Prediction : 21.677085

OPReactantPairId: 2768, ReactionConditionsId: 3

NumPos: 1, numNeg: 11

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 : 4.628206

Neg data

[H:20][CH:21]1CC[NH+](C1)C(=C)C.CC(=C)[NH+]1CCCC1.C=CC(=O)[O-:10].C=CC(=O)[O-]

OrbPairId : 3807663, Prediction : 4.964887

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

OrbPairId : 3807443, Prediction : 8.828103

[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 : 9.277087

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

OrbPairId : 3804087, Prediction : 7.999874

[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 : 11.339615

[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 : 10.606076

[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 : 7.010091

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

OrbPairId : 3803180, Prediction : 5.036611

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 : 8.351733

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

OrbPairId : 3802112, Prediction : 8.058472

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

OrbPairId : 3802039, Prediction : 6.466670

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 : 20.727920

Neg data

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

OrbPairId : 8864172, Prediction : 21.033601

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 886, Prediction : 2.625045

Neg data

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

OrbPairId : 610814, Prediction : 7.281210

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 : 4.246208

Neg data

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

OrbPairId : 4185375, Prediction : 5.985187

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 : 2.905934

Neg data

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

OrbPairId : 544159, Prediction : 3.855291

OPReactantPairId: 3124, ReactionConditionsId: 3

NumPos: 1, numNeg: 23

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 : -6.458811

Neg data

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

OrbPairId : 4821269, Prediction : -1.178394

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

OrbPairId : 4821213, Prediction : -0.363197

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

OrbPairId : 4821158, Prediction : -0.522204

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

OrbPairId : 4821047, Prediction : -4.134345

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

OrbPairId : 4820993, Prediction : -4.638311

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

OrbPairId : 4820876, Prediction : 5.091931

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

OrbPairId : 4820811, Prediction : 6.719901

[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 : -6.357998

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 : -3.180407

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

OrbPairId : 4820406, Prediction : -1.999776

[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 : 4.634265

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

OrbPairId : 4820241, Prediction : 2.051265

[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 : -4.440215

[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 : -1.128194

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

OrbPairId : 4820043, Prediction : -4.222477

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

OrbPairId : 4819990, Prediction : -2.338286

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

OrbPairId : 4819881, Prediction : -5.246067

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

OrbPairId : 4819670, Prediction : -2.716133

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

OrbPairId : 4819602, Prediction : 1.037558

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

OrbPairId : 4819554, Prediction : -2.919991

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

OrbPairId : 4819508, Prediction : 8.955654

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

OrbPairId : 4819462, Prediction : 5.387420

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

OrbPairId : 4819291, Prediction : -4.753867

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 : 15.502789

Neg data

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

OrbPairId : 3981826, Prediction : 15.807675

OPReactantPairId: 1508, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 647, Prediction : 2.103520

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 648, Prediction : 3.013150

Neg data

c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 8951751, Prediction : 2.382434

OPReactantPairId: 3213, ReactionConditionsId: 2

NumPos: 3, numNeg: 2

Pos data

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

OrbPairId : 2944, Prediction : 28.921474

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

OrbPairId : 2940, Prediction : 28.348349

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

OrbPairId : 2936, Prediction : 19.550543

Neg data

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

OrbPairId : 5443800, Prediction : 19.907950

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

OrbPairId : 5390005, Prediction : 19.947758

OPReactantPairId: 1454, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 12.131782

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

OrbPairId : 3059, Prediction : 9.815532

Neg data

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

OrbPairId : 960563, Prediction : 10.000929

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

OrbPairId : 999343, Prediction : 12.811646

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

OrbPairId : 754259, Prediction : 16.531195

OPReactantPairId: 3478, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3242, Prediction : 17.710744

Neg data

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

OrbPairId : 6539675, Prediction : 20.914632

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

OrbPairId : 6539628, Prediction : 17.859684

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 : 2.857994

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 : 4.072919

OPReactantPairId: 1853, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2901, Prediction : 16.585002

Neg data

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

OrbPairId : 893727, Prediction : 20.941624

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 : 3.914531

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 : 4.974958

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 : 3.518989

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 : 5.227632

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

OrbPairId : 2917815, Prediction : 3.958690

OPReactantPairId: 2951, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2229, Prediction : 3.317827

Neg data

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

OrbPairId : 4313441, Prediction : 4.944199

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 : -0.505654

Neg data

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

OrbPairId : 4085127, Prediction : 0.509510

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 : 2.932923

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 : 5.695084

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 : 21.632313

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

OrbPairId : 2909, Prediction : 22.452742

Neg data

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

OrbPairId : 5967177, Prediction : 22.956311

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

OrbPairId : 5744399, Prediction : 21.962884

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 : 17.063706

[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 : 11.104957

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 : 17.787132

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 : 14.656316

OPReactantPairId: 3414, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 3173, Prediction : 9.787903

Neg data

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

OrbPairId : 6289356, Prediction : 11.212546

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

OrbPairId : 6289046, Prediction : 10.171992

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 : 1.990450

Neg data

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

OrbPairId : 1066958, Prediction : 3.251485

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

OrbPairId : 1065955, Prediction : 6.914929

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

OrbPairId : 1065870, Prediction : 4.694303

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

OrbPairId : 1064660, Prediction : 2.511458

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

OrbPairId : 992193, Prediction : 4.634973

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

OrbPairId : 991632, Prediction : 8.392976

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

OrbPairId : 990983, Prediction : 4.175107

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 : 0.591587

Neg data

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

OrbPairId : 4708364, Prediction : 1.790298

OPReactantPairId: 3712, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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 : 4.743222

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 : 16.664573

OPReactantPairId: 3199, ReactionConditionsId: 2

NumPos: 2, numNeg: 6

Pos data

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

OrbPairId : 2883, Prediction : 30.314762

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

OrbPairId : 2882, Prediction : 21.465074

Neg data

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

OrbPairId : 5707336, Prediction : 21.666703

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

OrbPairId : 5751573, Prediction : 23.124212

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

OrbPairId : 5638787, Prediction : 22.061671

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

OrbPairId : 5614651, Prediction : 21.678849

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

OrbPairId : 5451190, Prediction : 22.394783

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

OrbPairId : 5439652, Prediction : 23.248704

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 : 2.403162

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 : 4.845565

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 : 16.403891

Neg data

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

OrbPairId : 1317216, Prediction : 16.836809

OPReactantPairId: 2642, ReactionConditionsId: 3

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 1890, Prediction : 5.158341

Neg data

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

OrbPairId : 3590379, Prediction : 5.412625

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

OrbPairId : 3590305, Prediction : 10.256085

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

OrbPairId : 3585357, Prediction : 8.910574

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

OrbPairId : 3585264, Prediction : 6.713564

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

OrbPairId : 3583939, Prediction : 5.282194

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

OrbPairId : 3582657, Prediction : 11.594380

OPReactantPairId: 1853, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1019, Prediction : 16.034103

Neg data

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

OrbPairId : 875858, Prediction : 20.307330

OPReactantPairId: 3083, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2608, Prediction : 13.209512

Neg data

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

OrbPairId : 4863259, Prediction : 14.398998

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 : 12.263224

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

OrbPairId : 954, Prediction : 13.605626

Neg data

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

OrbPairId : 758735, Prediction : 16.195233

OPReactantPairId: 3549, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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 : 6.711022

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 : 7.347412

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 : 7.710474

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 : 7.998618

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

OrbPairId : 1916, Prediction : 5.769514

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 : 7.498141

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 : 9.278681

Neg data

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

OrbPairId : 230052, Prediction : 10.593561

OPReactantPairId: 3024, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2522, Prediction : 3.700474

Neg data

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

OrbPairId : 4494246, Prediction : 4.639535

OPReactantPairId: 3178, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 17.353678

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

OrbPairId : 2775, Prediction : 15.560138

Neg data

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

OrbPairId : 5114112, Prediction : 16.906735

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

OrbPairId : 5034500, Prediction : 20.430498

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 : 18.171293

[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 : 15.198592

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 : 15.728886