OPReactantPairId: 3043, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

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

OrbPairId : 2552, Prediction : 37.223895

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

OrbPairId : 12859358, Prediction : 37.707073
CC(C(C)Br)[O-:10].CC([CH:20](C)[Br:21])[O-]

OrbPairId : 12859325, Prediction : 40.575985

OPReactantPairId: 3571, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 3345, Prediction : 43.763415

Neg data
[H:20][CH2:21][CH:22](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:23].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 14510470, Prediction : 43.855683
C[CH:20](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:21].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 14510390, Prediction : 45.517411

OPReactantPairId: 2116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1305, Prediction : 46.317129

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 10412771, Prediction : 48.258705

OPReactantPairId: 1518, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 660, Prediction : 20.809243

Neg data
c1cc(c(cc1Br)Br)[NH2:10].c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 9431020, Prediction : 21.326882

OPReactantPairId: 2198, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C([CH2:20][Br:21])[O-:10].C(CBr)[O-]

OrbPairId : 2247, Prediction : 37.157935

Neg data
C(CBr)[O-:10].C([CH2:20][Br:21])[O-]

OrbPairId : 10571007, Prediction : 40.484301

OPReactantPairId: 2564, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1807, Prediction : 36.432264
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1806, Prediction : 35.689100

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 11699962, Prediction : 41.126030

OPReactantPairId: 1408, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.Br

OrbPairId : 537, Prediction : 31.124348

Neg data
[H:20][Br:21].[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.Br

OrbPairId : 9703732, Prediction : 34.417812

OPReactantPairId: 3167, 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 : 2752, Prediction : 29.757639
C[CH+:20]C.C[CH+]C.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 2753, Prediction : 30.429181

Neg data
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1

OrbPairId : 13438082, Prediction : 35.293319
C[CH+:20]C.C[CH+]C.[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1

OrbPairId : 13142513, Prediction : 34.000495

OPReactantPairId: 2198, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
C([CH2:20][Br:21])[O-:10].C(CBr)[O-]

OrbPairId : 2619, Prediction : 38.173767

Neg data
C(CBr)[O-:10].C([CH2:20][Br:21])[O-]

OrbPairId : 10577613, Prediction : 41.576979

OPReactantPairId: 2844, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 2119, Prediction : 38.919117

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C1CCC(C(C1)Br)Br

OrbPairId : 12503534, Prediction : 41.274546

OPReactantPairId: 1713, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 867, Prediction : 20.838875
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 869, Prediction : 24.899593

Neg data
CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 10633773, Prediction : 20.876739

OPReactantPairId: 2699, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

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

OrbPairId : 1954, Prediction : 39.506134

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

OrbPairId : 12358437, Prediction : 41.130787

OPReactantPairId: 2657, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[Li:11][O:10][C:20](C)(c1ccccc1)[O:21]C(=O)CCC=O.[Li]OC(C)(c1ccccc1)OC(=O)CCC=O

OrbPairId : 1907, Prediction : 36.266128

Neg data
[Li:11][O:10]C(C)(c1ccccc1)OC(=O)CCC=O.[Li]OC(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 11948219, Prediction : 44.668324
[Li:11][O:10]C(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21].[Li]OC(C)(c1ccccc1)OC(=O)CCC=O

OrbPairId : 11948176, Prediction : 39.304982

OPReactantPairId: 2189, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
CCOC(=O)C[C:20](=[O:21])C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1392, Prediction : 15.059215

Neg data
CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 10554905, Prediction : 16.760264

OPReactantPairId: 2738, ReactionConditionsId: 8

NumPos: 1, numNeg: 2

Pos data
[H:20][O+:21]=CCBr.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 1997, Prediction : 43.456095

Neg data
[H:20][CH:21]([CH:22]=[OH+:23])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 12153330, Prediction : 47.301818
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 12153283, Prediction : 44.698977

OPReactantPairId: 1948, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1118, Prediction : 32.440119

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

OrbPairId : 10102060, Prediction : 32.480218

OPReactantPairId: 1383, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 512, Prediction : 55.612023

Neg data
[H:20][CH:21]([CH+:22]C)Br.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 9138848, Prediction : 57.008675

OPReactantPairId: 3472, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 3235, Prediction : 43.995480
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 3238, Prediction : 43.138685

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 14210863, Prediction : 44.973039

OPReactantPairId: 2184, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data
[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 1388, Prediction : 36.470953

Neg data
[H:20][CH2:21][CH:22](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 11610942, Prediction : 36.540815
CC[O-:10].CC[O-].C[CH:20](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:21].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 11610867, Prediction : 39.054357

OPReactantPairId: 1810, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 972, Prediction : 37.702694

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

OrbPairId : 10629028, Prediction : 38.560907

OPReactantPairId: 2012, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][O+:21]=CCC.CCC=[OH+].[OH2:10].O

OrbPairId : 1188, Prediction : 43.378696

Neg data
CC[CH:20]=[OH+:21].CCC=[OH+].[OH2:10].O

OrbPairId : 10193862, Prediction : 43.571082

OPReactantPairId: 2024, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[OH3+]

OrbPairId : 1204, Prediction : 31.199439

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

OrbPairId : 10352353, Prediction : 34.298517

OPReactantPairId: 3344, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][F:21].[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.F

OrbPairId : 3093, Prediction : 24.180940

Neg data
[H:20][F:21].[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.F

OrbPairId : 14052098, Prediction : 27.486138

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

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

OrbPairId : 2965, Prediction : 21.346483

Neg data
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 13329529, Prediction : 25.844255
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 13327116, Prediction : 33.459715
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 13327083, Prediction : 26.331788

OPReactantPairId: 1561, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
CN(C)[c:11]1[cH:10]cc(cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 708, Prediction : 26.281871

Neg data
CN(C)c1c[cH:10][c:11](cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 9598995, Prediction : 26.596096
CN(C)c1c[cH:10][c:11]([cH:12][cH:13]1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 9760017, Prediction : 26.593997

OPReactantPairId: 2198, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C([CH2:20][Br:21])[O-:10].C(CBr)[O-]

OrbPairId : 1405, Prediction : 37.863298

Neg data
C(CBr)[O-:10].C([CH2:20][Br:21])[O-]

OrbPairId : 10576467, Prediction : 41.233114

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[C:20](=[O:21])Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1634, Prediction : 45.726694

Neg data
CC(=O)Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 11374986, Prediction : 46.091338

OPReactantPairId: 3127, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

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

OrbPairId : 2655, Prediction : 18.028956

Neg data
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)O)[OH:10].C(C(C=NO)O)O

OrbPairId : 13230722, Prediction : 18.380098
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 13218167, Prediction : 19.875043
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=[N:10]O)O)O

OrbPairId : 13182915, Prediction : 19.045951
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=[N:10]O)O)O.C(C(C=NO)O)O

OrbPairId : 13180725, Prediction : 18.355376

OPReactantPairId: 3725, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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

OrbPairId : 3531, Prediction : 18.986726
C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3529, Prediction : 19.886486

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

OrbPairId : 15299612, Prediction : 18.999397
[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15189984, Prediction : 25.995372
[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 14990230, Prediction : 22.326605

OPReactantPairId: 1713, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2711, Prediction : 20.799931
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2712, Prediction : 24.857602

Neg data
CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 9926072, Prediction : 20.836932
CCC(=O)Nc1cc[cH:11][cH:10]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 9900136, Prediction : 22.294461
CCC(=O)N[c:12]1[cH:11][cH:10]cc[c:13]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 9861235, Prediction : 22.184782

OPReactantPairId: 3010, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
CC1[CH:20]([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 2501, Prediction : 39.376499

Neg data
C[CH:20]1C([O:21]1)CCC[O-:10].CC1C(O1)CCC[O-]

OrbPairId : 12772517, Prediction : 39.515954