OPReactantPairId: 2524, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N-:12][CH:11]=[CH:10]CC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 1763, Prediction : 27.036243

Neg data
[H:20][OH2+:21].C[N-:10]C=CCC#N.C[N-]C=CCC#N.[OH3+]

OrbPairId : 11575278, Prediction : 29.943330

OPReactantPairId: 2619, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CCN(CC)C(C)(C#CC)[OH:10].CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 1866, Prediction : 20.302219

Neg data
[H:20][OH2+:21].CC[N:10](CC)C(C)(C#CC)O.CCN(CC)C(C)(C#CC)O.[OH3+]

OrbPairId : 11848076, Prediction : 23.922462

OPReactantPairId: 1853, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2901, Prediction : 15.035527

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

OrbPairId : 9837388, Prediction : 22.356455

OPReactantPairId: 1960, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1132, Prediction : 27.529162

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

OrbPairId : 10181475, Prediction : 31.361810

OPReactantPairId: 1761, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 920, Prediction : 22.959274

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

OrbPairId : 9917385, Prediction : 23.176936
[CH2:20]1C([OH+:21]1)CC[OH:10].C1C([OH+]1)CCO.C1C(O1)CCO.C1C(O1)CCO

OrbPairId : 9769921, Prediction : 25.642449

OPReactantPairId: 2451, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1680, Prediction : 38.441856

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 11557553, Prediction : 41.010324

OPReactantPairId: 1451, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CC[NH2:10].CCN.CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 581, Prediction : 16.398719

Neg data
[H:20][O+:21]=C(C)N(CC)CC.CC[NH2:10].CCN.CCN(CC)C(=[OH+])C

OrbPairId : 9314003, Prediction : 20.624880
CCN.CCN.CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 9190784, Prediction : 16.557115

OPReactantPairId: 1960, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2850, Prediction : 27.217292

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

OrbPairId : 10181982, Prediction : 31.043170

OPReactantPairId: 2788, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2053, Prediction : 31.464715

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 12830096, Prediction : 33.926290

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 : 11.432766
c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2708, Prediction : 11.554144

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

OrbPairId : 9257907, Prediction : 11.557121

OPReactantPairId: 1711, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 865, Prediction : 12.625332
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 868, Prediction : 11.303857

Neg data
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 9546587, Prediction : 11.645844

OPReactantPairId: 1750, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 908, Prediction : 0.071776

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

OrbPairId : 9641970, Prediction : 0.277254

OPReactantPairId: 3297, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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

OrbPairId : 3035, Prediction : 5.885892
C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 3037, Prediction : 6.043801

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 13775670, Prediction : 7.333223
C[CH+:20]C.C[CH+]C.[cH:10]1ccc2cc(ccc2[cH:11]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 13582707, Prediction : 6.170604

OPReactantPairId: 2058, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC=[N:10]C.CC=NC.[OH3+]

OrbPairId : 2877, Prediction : 16.681973

Neg data
[H:20][OH2+:21].C[CH:10]=[N:11]C.CC=NC.[OH3+]

OrbPairId : 10269407, Prediction : 18.801041

OPReactantPairId: 2087, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1275, Prediction : 39.061753

Neg data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 10806401, Prediction : 41.159133

OPReactantPairId: 1853, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1019, Prediction : 15.283186

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

OrbPairId : 9834128, Prediction : 22.643450

OPReactantPairId: 2126, ReactionConditionsId: 6

NumPos: 1, numNeg: 19

Pos data
[H:20][NH2:21].Cc1ccc[c-:10]c1N.Cc1ccc[c-]c1N.N

OrbPairId : 1318, Prediction : -27.014198

Neg data
[H:10][NH2:11].[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N

OrbPairId : 10988676, Prediction : -12.947038
[H:21][NH2:20].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 10986275, Prediction : -12.300076
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 10986230, Prediction : 13.956628
[H:21][NH:20]c1[c-]cccc1C.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10986123, Prediction : -15.683799
Cc1[cH:21][cH:20]c[c-]c1N.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984888, Prediction : -21.523178
[H:21][CH2:20]c1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984583, Prediction : -14.092842
Cc1cc[cH:21][c-:20]c1N.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984424, Prediction : -13.875377
[H:20][NH:21]c1[c-]cccc1C.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984307, Prediction : -7.063725
[H:20][c:21]1c[c-]c(c(c1)C)N.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984199, Prediction : -26.876993
[H:20][CH2:21]c1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10].N

OrbPairId : 10984081, Prediction : -8.465993
[H:20][NH2:21].[H:10][NH:11]c1[c-]cccc1C.Cc1ccc[c-]c1N.N

OrbPairId : 10981576, Prediction : -23.572177
[H:21][NH2:20].Cc1ccc[c-]c1[NH2:10].Cc1ccc[c-]c1N.N

OrbPairId : 10909347, Prediction : -21.713166
[H:20][NH2:21].Cc1ccc[c-]c1[NH2:10].Cc1ccc[c-]c1N.N

OrbPairId : 10909302, Prediction : 3.124419
Cc1cc[cH:21][c-:20]c1[NH2:10].Cc1ccc[c-]c1N.N.N

OrbPairId : 10903089, Prediction : -25.937854
[H:20][NH:21]c1[c-]cccc1C.Cc1ccc[c-]c1[NH2:10].N.N

OrbPairId : 10902737, Prediction : -13.177312
[H:20][CH2:21]c1ccc[c-]c1N.Cc1ccc[c-]c1[NH2:10].N.N

OrbPairId : 10902306, Prediction : -14.635979
[H:20][CH2:21]c1ccc[c-]c1[NH2:10].Cc1ccc[c-]c1N.N.N

OrbPairId : 10902239, Prediction : -23.693413
[H:20][NH:21]c1[c-]cccc1C.Cc1cc[cH:11][c-:10]c1N.N.N

OrbPairId : 10584015, Prediction : -22.472471
[H:20][CH2:21]c1ccc[c-]c1N.Cc1cc[cH:11][c-:10]c1N.N.N

OrbPairId : 10582931, Prediction : -26.322081

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 886, Prediction : 0.072746

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

OrbPairId : 9581279, Prediction : 5.241968

OPReactantPairId: 1918, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2931, Prediction : 8.296661

Neg data
CC(O)(O)[O:10][CH:20]=[O:21].CC(O)(O)OC=O

OrbPairId : 10043324, Prediction : 18.966884

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CCN(CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CC[OH:10].CCO

OrbPairId : 1033, Prediction : 13.704996

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

OrbPairId : 10015645, Prediction : 14.536791
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 9902449, Prediction : 16.557115

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 : 11.706620
c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 648, Prediction : 11.828233

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

OrbPairId : 9258763, Prediction : 11.831401

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 757, Prediction : 16.771193

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

OrbPairId : 9355996, Prediction : 17.032974

OPReactantPairId: 2809, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2078, Prediction : 30.758997

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 12420708, Prediction : 33.763289

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 : 23.433581

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

OrbPairId : 9229322, Prediction : 24.151846

OPReactantPairId: 3261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2996, Prediction : 6.089091

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

OrbPairId : 13467978, Prediction : 6.181708

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data
c1[cH:10][cH:11][c:12]([c:13](c1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 663, Prediction : 8.738501
[cH:11]1[cH:10]cc([c:13]([cH:12]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 665, Prediction : 13.482545

Neg data
[cH:11]1ccc(c([cH:10]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 9222503, Prediction : 10.678228
[cH:13]1cc[c:10]([c:11]([cH:12]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 9229356, Prediction : 11.434627

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 : 17.136498

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

OrbPairId : 12760810, Prediction : 18.911586