OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 3375, Prediction : -191.667998

Neg data
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1541089, Prediction : -187.843117
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : -184.857048

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.C1=CC=C(C=C1)C(=O)CC[CH:20]=[O:21].C1=CC=C(C=C1)C(=O)CCC=O

OrbPairId : 2689, Prediction : -159.513422

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2131731, Prediction : -157.859000

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2381, Prediction : -192.786916

Neg data
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1540487, Prediction : -189.007444
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : -186.103709

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2231, Prediction : -172.591883

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

OrbPairId : 1405379, Prediction : -169.594448

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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 : 2937, Prediction : -173.122490

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 : 2970859, Prediction : -172.006459
CC(C)[CH:20](CC=C(C)C)[Br:21].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2970819, Prediction : -169.460865

OPReactantPairId: 2411, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2485, Prediction : -170.254937

Neg data
CC(c1ccccc1)C(C)Br.CC(C1=CC=CC=C1)[CH:20](C)[Br:21].CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1834347, Prediction : -169.123682

OPReactantPairId: 2286, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2346, Prediction : -177.364953

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

OrbPairId : 1529266, Prediction : -175.043596

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 : -172.517164

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 : -171.340726

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : -172.553986

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

OrbPairId : 2713019, Prediction : -167.660182

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4413, Prediction : -179.631626

Neg data
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:11]1=[CH:10]C=NC=C1

OrbPairId : 5442055, Prediction : -177.745355
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1

OrbPairId : 5416546, Prediction : -178.175196
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : -178.240070

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 : -174.125320

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 : -167.250087
[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 : -161.754908
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : -165.073907

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 : -174.577496

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 : -168.104453
[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 : -162.163670
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : -165.957014

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2867, Prediction : -174.352218
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868, Prediction : -175.100103

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868822, Prediction : -173.167065

OPReactantPairId: 1547, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1543, Prediction : -181.425284

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

OrbPairId : 176872, Prediction : -178.125213

OPReactantPairId: 3800, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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 : 4441, Prediction : -186.067289

Neg data
C1CC[C:20](=[O:21])C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 5928934, Prediction : -185.364864

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 : -184.281222

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

OrbPairId : 1813698, Prediction : -178.249125

OPReactantPairId: 1965, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1993, Prediction : -164.017964

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

OrbPairId : 934315, Prediction : -163.728584

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 : -172.694962

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 : -171.510933

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 : -185.603146

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

OrbPairId : 1812271, Prediction : -178.872152

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 : -171.731463

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 : -168.607616

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21](C)C(C)(CC)C(C)Br.CCC(C)(C(C)Br)[OH+]C.[Br-:10].[Br-]

OrbPairId : 1890, Prediction : -154.678031

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

OrbPairId : 709822, Prediction : -154.567256

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2484, Prediction : -172.204093

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

OrbPairId : 1737201, Prediction : -168.143903

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : -164.112699

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

OrbPairId : 927319, Prediction : -163.839318

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3114, Prediction : -164.170363

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

OrbPairId : 3166731, Prediction : -160.458608