OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1

OrbPairId : 3986, Prediction : 0.949230

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4394048, Prediction : 1.175162
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4367037, Prediction : 1.064640
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4341448, Prediction : 1.424361

OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 2246, Prediction : 6.665544
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 7.479906

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

OrbPairId : 1235366, Prediction : 9.435081

OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2558, Prediction : -12.384229

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

OrbPairId : 1893726, Prediction : -6.701071
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1893687, Prediction : -8.153715

OPReactantPairId: 2918, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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 : 3048, Prediction : 8.171303

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 : 3977567, Prediction : 8.984216

OPReactantPairId: 1739, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3641, Prediction : -4.848565

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 875379, Prediction : -4.712313

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 6, Link

Pos data
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.C1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2891, Prediction : -24.231593

Neg data
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831897, Prediction : -21.401139
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831800, Prediction : -18.815350
c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10].C1=C[CH:20]=[C:21](C=C1)N

OrbPairId : 2829203, Prediction : -23.319070
c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10].[CH:20]1=[CH:21]C=C(C=C1)N

OrbPairId : 2827344, Prediction : -23.797447
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2827172, Prediction : -16.773635
[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 2688216, Prediction : -23.634411

OPReactantPairId: 3018, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[NH:10]C1=CC=CC=C1.CNC1=CC=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3152, Prediction : -1.538261

Neg data
CNc1ccccc1.C[NH:12][C:11]1=[CH:10]C=CC=C1.[CH3:20][I:21].CI

OrbPairId : 3252765, Prediction : 3.047535

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 16, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N.CC1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2849, Prediction : -33.506212

Neg data
Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3108073, Prediction : -24.869812
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107878, Prediction : -21.462016
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107641, Prediction : -18.877721
[H:20][C:21]1=CC=CC=C1[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103757, Prediction : -32.529441
[H:20][C:21]1=CC=C(C=C1)[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103493, Prediction : -30.507556
[H:20][C:21]1=[C:22](C=CC(=C1)C)[NH2:23].CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3102795, Prediction : -33.152637
CC1=CC=C(C=C1)[NH2:10].CC1=C[CH:20]=[C:21](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3098934, Prediction : -23.562699
CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:20]=[CH:21]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3097056, Prediction : -23.804285
Cc1ccc(cc1)N.CC1=CC=C([CH:20]=[CH:21]1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3096961, Prediction : -29.846945
CC1=CC=C(C=C1)[NH2:10].[CH3:20][C:21]1=CC=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095107, Prediction : -30.285867
[H:20][NH:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094915, Prediction : -16.912735
[H:20][C:21]1=CC(=CC=C1N)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094560, Prediction : -30.255222
[H:20][CH2:21]C1=CC=C(C=C1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094208, Prediction : -20.683006
[H:20][CH2:21]C1=CC=C(C=C1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094139, Prediction : -28.823272
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2707908, Prediction : -27.778945
[H:20][NH:21]C1=CC=C(C=C1)C.C[C:10]1=[CH:11]C=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2679001, Prediction : -30.877539

OPReactantPairId: 1673, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])CCC[C:11](=[CH2:10])[OH:12].CC(=[OH+])CCCC(=C)O

OrbPairId : 1680, Prediction : -5.618899

Neg data
C[C:20](=[OH+:21])CCCC(=C)[OH:10].CC(=[OH+])CCCC(=C)O

OrbPairId : 297083, Prediction : -3.386175

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 1525, Prediction : -9.197210

Neg data
[H:20][Br:21].COC[CH:10]=[CH2:11].COCC=C.Br

OrbPairId : 36237, Prediction : -8.771449
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20909, Prediction : -3.171492

OPReactantPairId: 2048, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2082, Prediction : 6.707692

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

OrbPairId : 1117404, Prediction : 7.762268

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:10][C:11](C)(C=O)[CH+:20]CC.CC[CH+]C(C)C=O

OrbPairId : 1596, Prediction : -8.572112

Neg data
[H:10][CH:11](C)[CH+:20]C(C)C=O.CC[CH+]C(C)C=O

OrbPairId : 122475, Prediction : -8.387388

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].COC[CH:11]=[CH2:10].COCC=C.[OH3+]

OrbPairId : 2066, Prediction : -2.371397

Neg data
[H:20][OH2+:21].C[O:10]CC=C.COCC=C.[OH3+]

OrbPairId : 945320, Prediction : 2.379337
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 957079, Prediction : -1.914239

OPReactantPairId: 1657, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1662, Prediction : -13.798095

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

OrbPairId : 115253, Prediction : -13.467961

OPReactantPairId: 3370, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCOC1=CC=CC=C1

OrbPairId : 3958, Prediction : -4.308873

Neg data
C[CH+]CCOc1ccccc1.C[CH+:20]CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4385058, Prediction : -1.515914

OPReactantPairId: 2479, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3298, Prediction : -12.775668

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

OrbPairId : 1887065, Prediction : -7.144120
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1887025, Prediction : -8.515268

OPReactantPairId: 1678, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 1686, Prediction : -2.043238
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 1687, Prediction : 0.135035

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

OrbPairId : 157032, Prediction : 0.557709
C[C:10](=[CH2:11])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 148644, Prediction : -1.738237

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2095, Prediction : -8.080329

Neg data
[H:20][OH2+:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1060319, Prediction : -2.011286

OPReactantPairId: 3252, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3688, Prediction : -9.881445

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4174811, Prediction : -9.722808

OPReactantPairId: 1705, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1715, Prediction : -5.057383
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1716, Prediction : -4.790540

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 750402, Prediction : -3.786778
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 215538, Prediction : -4.918866

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.C1=CC=C(C=C1)O

OrbPairId : 2365, Prediction : -24.233262

Neg data
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[OH:10]

OrbPairId : 2387024, Prediction : -20.795384
[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 1508666, Prediction : -22.797870

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)Br.C1=CC2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1756, Prediction : -5.162015

Neg data
c1ccc2cc(ccc2c1)Br.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 747846, Prediction : -3.753667
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 300478, Prediction : -4.160607
c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339245, Prediction : -5.092761
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 286655, Prediction : -4.961315

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.Br

OrbPairId : 1453, Prediction : -12.959121

Neg data
[H:20][Br:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 129231, Prediction : -8.841398

OPReactantPairId: 2119, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2157, Prediction : 8.008926

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

OrbPairId : 1116036, Prediction : 8.136855

OPReactantPairId: 3471, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].CC(C)[CH:11]=[CH2:10].CC(C)C=C.F

OrbPairId : 4075, Prediction : -10.096780

Neg data
[H:20][F:21].CC(C)C=C.CC(C)C=C.[FH:10]

OrbPairId : 4514290, Prediction : -9.945878

OPReactantPairId: 1938, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.COC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3657, Prediction : -5.021284

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1273498, Prediction : -4.385268

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[C:11](=[O:10])[OH:12].CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 1682, Prediction : -6.039273

Neg data
CC(=O)[OH:10].CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 144736, Prediction : 3.681380
[H:20][O+:21]=C(C)Cl.CC(=O)[OH:10].CC(=O)O.CC(=[OH+])Cl

OrbPairId : 144414, Prediction : -1.420653

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3815, Prediction : -5.191543

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

OrbPairId : 1355236, Prediction : -1.502042

OPReactantPairId: 2258, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][N+:21](=CC)CC.CC[NH+]=CC.[OH2:10].O

OrbPairId : 2315, Prediction : 0.043473

Neg data
CC[NH+:21]=[CH:20]C.CC[NH+]=CC.[OH2:10].O

OrbPairId : 1381724, Prediction : 0.843336

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2732, Prediction : -16.992843

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

OrbPairId : 2862031, Prediction : -13.556598
[H:20][O:21]C(=O)C=C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10]

OrbPairId : 2861717, Prediction : -16.118556

OPReactantPairId: 1635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1636, Prediction : 5.078662

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

OrbPairId : 361395, Prediction : 5.178206

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 3137, Prediction : -18.678736

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5741880, Prediction : -16.007391
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : -15.195342
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 4017170, Prediction : -13.971694
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 4016885, Prediction : -18.506088
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 4016128, Prediction : -17.728412

OPReactantPairId: 2610, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC[O-:10].CC[O-].CC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 2704, Prediction : -0.891017

Neg data
CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 2708735, Prediction : 0.034752

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3415, Prediction : -3.690836

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

OrbPairId : 1687535, Prediction : 0.872808
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686728, Prediction : 8.480954
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 6.142144

OPReactantPairId: 2610, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC[O-:10].CC[O-].CC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 3433, Prediction : -1.335267

Neg data
CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 2678761, Prediction : -0.415672

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : -3.083354

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

OrbPairId : 1683780, Prediction : 1.390996
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683024, Prediction : 8.974104
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 6.625321

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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 : 3604, Prediction : -13.728827

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 : 3998667, Prediction : -13.285451
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 : 3977820, Prediction : -12.298114

OPReactantPairId: 3409, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4004, Prediction : 1.107590
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F

OrbPairId : 4007, Prediction : 1.437829

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F

OrbPairId : 4543934, Prediction : 1.108300
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F

OrbPairId : 4316107, Prediction : 1.157045

OPReactantPairId: 2140, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2180, Prediction : 13.549838

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

OrbPairId : 1518407, Prediction : 14.344500

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 5.846724

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

OrbPairId : 1756760, Prediction : 7.410414

OPReactantPairId: 2394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 3389, Prediction : -11.849062

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1813698, Prediction : -9.181782

OPReactantPairId: 2391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3384, Prediction : 5.372242

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

OrbPairId : 1755409, Prediction : 6.931445

OPReactantPairId: 1923, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C=C(C2=CC=CC=C21)Br.COC1=CC=C(C2=CC=CC=C21)Br.[Br:20][Br:21].BrBr

OrbPairId : 3656, Prediction : -5.142871

Neg data
COc1ccc(c2c1cccc2)Br.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=C(C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1089961, Prediction : -4.169561

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : -4.584778

Neg data
C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4283434, Prediction : -1.630286

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3915, Prediction : -12.039164

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

OrbPairId : 4067958, Prediction : -8.132622
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : -1.632493
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : -9.553725

OPReactantPairId: 2394, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 2466, Prediction : -11.425896

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1812271, Prediction : -8.789917

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : 1.252446

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

OrbPairId : 1836977, Prediction : 1.253459

OPReactantPairId: 3299, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3822, Prediction : -5.282730
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3824, Prediction : -5.488478

Neg data
[CH2+]c1ccccc1.[CH2+:20]C1=CC=CC=C1.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 3963718, Prediction : -5.094901

OPReactantPairId: 2032, ReactionConditionsId: 8

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 2965, Prediction : 5.499487
C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 2966, Prediction : 8.744822

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

OrbPairId : 942230, Prediction : 8.823392

OPReactantPairId: 1705, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3612, Prediction : -5.388002
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C(F)(F)F.C1=CC2=CC=C(C=C2C=C1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 3613, Prediction : -5.121984

Neg data
c1ccc2cc(ccc2c1)C(F)(F)F.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 783744, Prediction : -4.114834
c1ccc2cc(ccc2c1)C(F)(F)F.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 221285, Prediction : -5.249586

OPReactantPairId: 3083, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[CH2:11]=[CH:10][CH+:20]C1=CC=CC=C1.C=C[CH+]C1=CC=CC=C1

OrbPairId : 3329, Prediction : -19.803828

Neg data
C=C[CH+]c1ccccc1.C=C[CH+:20][C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3547044, Prediction : -10.012761
C=C[CH+]c1ccccc1.C=C[CH+:20][C:11]1=[CH:10]C=CC=C1

OrbPairId : 3535978, Prediction : -17.747416
C=C[CH+]c1ccccc1.C=C[CH+:20][C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3522847, Prediction : -15.912807

OPReactantPairId: 1923, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C=C(C2=CC=CC=C21)Br.COC1=CC=C(C2=CC=CC=C21)Br.[Br:20][Br:21].BrBr

OrbPairId : 1949, Prediction : -4.777989

Neg data
COc1ccc(c2c1cccc2)Br.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=C(C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1087157, Prediction : -3.798942

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, Link

Pos data
C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)Br.C1=CC2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 3588, Prediction : -5.438489

Neg data
c1ccc2cc(ccc2c1)Br.C1=CC2=C(C=C1)[CH:13]=[C:12]([CH:11]=[CH:10]2)Br.[Br:20][Br:21].BrBr

OrbPairId : 774715, Prediction : -4.032641
c1ccc2cc(ccc2c1)Br.[CH:11]1=[CH:10]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 378017, Prediction : -5.372821
c1ccc2cc(ccc2c1)Br.[CH:12]1=[CH:13]C2=C([CH:10]=[CH:11]1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 339926, Prediction : -4.441886
c1ccc2cc(ccc2c1)Br.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)Br.[Br:20][Br:21].BrBr

OrbPairId : 326263, Prediction : -5.241592

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:13](=[C:12]([CH:11]=[CH:10]1)Br)N.C1=CC(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 1773, Prediction : -4.655945

Neg data
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 304084, Prediction : -2.493935

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 15, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)N(C)C.CC1=CC=C(C=C1)N(C)C.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2763, Prediction : -35.136275

Neg data
Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2997021, Prediction : -30.281734
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996798, Prediction : -26.729915
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996520, Prediction : -24.285683
CC1=CC=C(C=C1)[N:10](C)C.CC1=C[CH:20]=[C:21](C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2986257, Prediction : -29.189627
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:20]=[CH:21]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984196, Prediction : -29.791362
Cc1ccc(cc1)N(C)C.CC1=CC=C([CH:20]=[CH:21]1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984084, Prediction : -34.827401
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:21]=[CH:20]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982741, Prediction : -30.264020
Cc1ccc(cc1)N(C)C.CC1=CC=C([CH:21]=[CH:20]1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982621, Prediction : -34.261410
[H:21][CH2:20][N:10](C)C1=CC=C(C=C1)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982394, Prediction : -34.465069
CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982023, Prediction : -31.596996
[H:20][CH2:21]N(C)C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980478, Prediction : -27.724256
[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980256, Prediction : -26.098122
[H:20][CH2:21]C1=CC=C(C=C1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980143, Prediction : -33.770159
Cc1ccc(cc1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2510381, Prediction : -34.264643
[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2491440, Prediction : -33.817780

OPReactantPairId: 3761, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)CC(=C[C:20](=[O:21])OC(=O)C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4396, Prediction : 6.626844
C1=CC=C(C=C1)CC(=CC(=O)O[C:20](=[O:21])C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4398, Prediction : 10.686638

Neg data
[H:20][O:21]C(=CC(=O)OC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O.[OH-:10].[OH-]

OrbPairId : 6134779, Prediction : 7.651400

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 12, Link

Pos data
CC1=C[CH:10]=[C:11](C=C1)O.CC1=CC=C(C=C1)O.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2475, Prediction : -35.094282

Neg data
Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1915618, Prediction : -32.190116
[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915429, Prediction : -29.596641
[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915327, Prediction : -27.240189
CC1=CC=C(C=C1)[OH:10].CC1=C[CH:20]=[C:21](C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1910229, Prediction : -30.096887
CC1=CC=C(C=C1)[OH:10].CC1=CC=C([CH:20]=[CH:21]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1909310, Prediction : -30.149853
[H:20][O:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908127, Prediction : -20.990264
[H:20][CH2:21]C1=CC=C(C=C1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907718, Prediction : -28.885571
Cc1ccc(cc1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1738446, Prediction : -34.343674
[H:20][O:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731855, Prediction : -24.830417
[H:20][O:21]C1=C[CH:10]=[C:11](C=C1)C.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731812, Prediction : -34.356922
[H:20][CH2:21]C1=CC=C(C=C1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731390, Prediction : -33.769355
[H:20][O:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1725631, Prediction : -33.999786

OPReactantPairId: 1657, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2959, Prediction : -13.350827

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

OrbPairId : 115699, Prediction : -13.093258

OPReactantPairId: 1938, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.COC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1966, Prediction : -4.692584

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1259107, Prediction : -4.053038

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1752, Prediction : -4.518119

Neg data
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : -4.381325

OPReactantPairId: 1578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[OH+:21].CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 1577, Prediction : -2.757409

Neg data
[H:20][O+:21]=CC.CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 98755, Prediction : -2.754679

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.F

OrbPairId : 3997, Prediction : -13.974638

Neg data
[H:20][F:21].C#Cc1ccccc1.C#Cc1ccccc1.[FH:10]

OrbPairId : 4364708, Prediction : -10.669533
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4302930, Prediction : -10.443006

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2318, Prediction : -4.873750

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

OrbPairId : 1351621, Prediction : -1.136893

OPReactantPairId: 2114, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO.CNC=CCO.[OH3+]

OrbPairId : 2152, Prediction : 5.499411

Neg data
[H:20][OH2+:21].C[NH:10]C=CCO.CNC=CCO.[OH3+]

OrbPairId : 1091272, Prediction : 5.623683