OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : -127.289967

Neg data
[H:20][OH2+:21].CCOC(=O)CC(C)([NH:10]C)O.CCOC(=O)CC(C)(NC)O.[OH3+]

OrbPairId : 2447223, Prediction : -124.307006

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 : -146.456494

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 : -137.744346
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1893687, Prediction : -141.969692

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : -138.489519

Neg data
C[C:20](=[O:21])CCC(C#N)[O-:10].CC(=O)CCC(C#N)[O-]

OrbPairId : 2049842, Prediction : -133.480600

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2834, Prediction : -159.540542

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697981, Prediction : -159.255336

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3906, Prediction : -147.006971

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

OrbPairId : 4053484, Prediction : -137.989930
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : -132.113322
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : -146.431915

OPReactantPairId: 3759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br.[OH-:10].[OH-]

OrbPairId : 4394, Prediction : -125.986363

Neg data
CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21].[OH-:10].[OH-]

OrbPairId : 5329025, Prediction : -125.477562

OPReactantPairId: 1496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 1490, Prediction : -149.471878

Neg data
[H:10][CH2:11][CH+:20]C(C)(C)C.C[CH+]C(C)(C)C

OrbPairId : 36584, Prediction : -144.181842

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3371, Prediction : -131.224350

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

OrbPairId : 3542416, Prediction : -130.874065
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3451129, Prediction : -130.881204

OPReactantPairId: 1887, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1913, Prediction : -134.960254
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1914, Prediction : -134.956439

Neg data
c1ccc2cc(ccc2c1)C#N.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C#N.[Br:20][Br:21].BrBr

OrbPairId : 635924, Prediction : -134.912721

OPReactantPairId: 1786, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3619, Prediction : -136.774993

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 705266, Prediction : -135.422014

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 : -147.050636

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 : -138.427567
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1887025, Prediction : -142.632717

OPReactantPairId: 1620, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3999, Prediction : -135.679187
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 4001, Prediction : -134.974516

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 748082, Prediction : -135.557499

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3297, Prediction : -159.391710

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2692796, Prediction : -159.280070

OPReactantPairId: 1523, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 1518, Prediction : -149.779161
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : -148.938271

Neg data
[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 115510, Prediction : -144.330280

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][O+:21]=C1CCCCC1.C1CCC(=[OH+])CC1.C1=CC=[N:10]C=C1.C1=CC=NC=C1

OrbPairId : 4413, Prediction : -140.916027

Neg data
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5444175, Prediction : -139.438351
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5442055, Prediction : -137.643909
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : -140.195766
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : -138.430921

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3815, Prediction : -139.887934

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

OrbPairId : 1355236, Prediction : -134.592323

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 3136, Prediction : -147.182519

Neg data
[H:20][O:21]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 4404479, Prediction : -145.462311

OPReactantPairId: 2653, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br

OrbPairId : 2750, Prediction : -133.661203

Neg data
CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21]

OrbPairId : 3391041, Prediction : -132.241995

OPReactantPairId: 2028, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3875, Prediction : -135.362425

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

OrbPairId : 926138, Prediction : -135.011091

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 : -134.757457

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 : -130.642152
[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 : -121.932917
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : -124.922168

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 : -133.471106

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 : -129.468210
[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 : -120.671086
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : -123.777881

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 : -125.011701

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 : -123.355950

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 : -126.237740

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 : -124.610053

OPReactantPairId: 1786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1803, Prediction : -135.969050

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 689746, Prediction : -134.610594

OPReactantPairId: 1887, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3639, Prediction : -135.768623
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 3640, Prediction : -135.764389

Neg data
c1ccc2cc(ccc2c1)C#N.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C#N.[Br:20][Br:21].BrBr

OrbPairId : 634549, Prediction : -135.721116

OPReactantPairId: 3491, 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#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4097, Prediction : -134.257829
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4100, Prediction : -134.263199

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:13]=[C:12](C=C2)[C:11]#[N:10]

OrbPairId : 4881358, Prediction : -132.983049
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N

OrbPairId : 4835015, Prediction : -133.622654

OPReactantPairId: 1523, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 2274, Prediction : -150.595904
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 2276, Prediction : -149.775144

Neg data
[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 116623, Prediction : -145.244923

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 : -135.895048

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 : -132.296604

OPReactantPairId: 1620, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1620, Prediction : -134.609697
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 1623, Prediction : -133.893999

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 763118, Prediction : -134.493199

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2061, Prediction : -134.385838

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

OrbPairId : 923137, Prediction : -133.951836

OPReactantPairId: 2874, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2997, Prediction : -124.335487

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

OrbPairId : 2952277, Prediction : -121.258804
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 2952229, Prediction : -120.874036

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2318, Prediction : -138.963712

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

OrbPairId : 1351621, Prediction : -133.526255