OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1833, Prediction : -182.477343

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

OrbPairId : 436118, Prediction : -179.454034

OPReactantPairId: 2015, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2047, Prediction : -174.755587

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 889452, Prediction : -172.372610

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : -173.041162

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

OrbPairId : 36094, Prediction : -170.192980
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 22530, Prediction : -170.827523

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 : -170.801484

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

OrbPairId : 4385058, Prediction : -169.722117

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 : -164.807916

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 : -163.937536

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : -182.381338

Neg data
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1341021, Prediction : -174.018553
[H:20][NH2:21].Cc1ccc[c-]c1N.CC1=C([C-]=CC=C1)[NH2:10].N

OrbPairId : 1294785, Prediction : -181.769195

OPReactantPairId: 2930, ReactionConditionsId: 7

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)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3062, Prediction : -165.747207
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3063, Prediction : -166.279906

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

OrbPairId : 3834678, Prediction : -163.594959

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(C)C1=CC=CC=C1.CC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2102, Prediction : -164.089668

Neg data
CC(=[OH+])c1ccccc1.C[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 981801, Prediction : -162.413494

OPReactantPairId: 1498, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 1495, Prediction : -174.129150

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

OrbPairId : 226999, Prediction : -173.431615
[H:20][Br:21].CC(=Cc1ccccc1)C.C[C:13](=[CH:12][C:11]1=[CH:10]C=CC=C1)C.Br

OrbPairId : 110644, Prediction : -173.544128
[H:20][Br:21].CC(=Cc1ccccc1)C.C[C:11](=[CH:10]C1=CC=CC=C1)C.Br

OrbPairId : 99852, Prediction : -171.240680

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 1453, Prediction : -213.343811

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 : -173.478477
[H:20][C:21]#CC1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br.Br

OrbPairId : 122661, Prediction : -213.059032
[H:20][Br:21].C#Cc1ccccc1.C#C[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1.Br

OrbPairId : 114986, Prediction : -181.023413

OPReactantPairId: 1475, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1471, Prediction : -173.505385

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.Br.Br

OrbPairId : 9183, Prediction : -172.372610

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : -174.290417

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

OrbPairId : 909648, Prediction : -170.405131

OPReactantPairId: 2300, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(CC)C1=CC=CC=C1.CCC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2359, Prediction : -164.116776

Neg data
CCC(=[OH+])c1ccccc1.CC[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2749501, Prediction : -162.708376

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1512, Prediction : -176.556986

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

OrbPairId : 166071, Prediction : -175.971814
C[C:11](=[CH:10]CC[C+:20](C)C)C.CC(=CCC[C+](C)C)C

OrbPairId : 49823, Prediction : -174.870597

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 : -172.150003
[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 : -172.667965

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

OrbPairId : 2868822, Prediction : -168.431180

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : -162.111325

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5099972, Prediction : -161.095756

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : -146.562616

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3473863, Prediction : -145.888418

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : -154.986639

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4722255, Prediction : -153.378344

OPReactantPairId: 3087, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CC(C)[CH:20](CC=C(C)C)[Cl:21].CC(C)C(CC=C(C)C)Cl

OrbPairId : 3342, Prediction : -198.576481

Neg data
CC(C)C(C[CH:11]=[C:10](C)C)Cl.CC(C)[CH:20](CC=C(C)C)[Cl:21]

OrbPairId : 3517696, Prediction : -193.402515
CC(C)C(C[CH:10]=[C:11](C)C)Cl.CC(C)[CH:20](CC=C(C)C)[Cl:21]

OrbPairId : 3503463, Prediction : -188.565152

OPReactantPairId: 1538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCCBr.C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 1534, Prediction : -158.775206

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

OrbPairId : 6009, Prediction : -153.218155

OPReactantPairId: 2116, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2154, Prediction : -175.908767

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

OrbPairId : 1226007, Prediction : -172.921401
[H:20][OH2+:21].CC(=Cc1ccccc1)C.C[C:13](=[CH:12][C:11]1=[CH:10]C=CC=C1)C.[OH3+]

OrbPairId : 1134831, Prediction : -173.000719
[H:20][OH2+:21].CC(=Cc1ccccc1)C.C[C:11](=[CH:10]C1=CC=CC=C1)C.[OH3+]

OrbPairId : 1126050, Prediction : -172.068203

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4166, Prediction : -170.136519

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 5264199, Prediction : -168.681349

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3997, Prediction : -217.942624

Neg data
[H:20][C:21]#CC1=CC=CC=C1.C#Cc1ccccc1.[FH:10].F

OrbPairId : 4363453, Prediction : -192.528232
[H:20][F:21].C#Cc1ccccc1.C#Cc1ccccc1.[FH:10]

OrbPairId : 4364708, Prediction : -179.755182
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4302930, Prediction : -178.055952
[H:20][C:21]#CC1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F.F

OrbPairId : 4300993, Prediction : -212.867500
[H:20][F:21].C#Cc1ccccc1.C#C[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1.F

OrbPairId : 4299040, Prediction : -185.238198

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : -174.232141

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

OrbPairId : 909613, Prediction : -170.259957

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2095, Prediction : -213.778102

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 : -172.930404
[H:20][C:21]#CC1=CC=CC=C1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+].[OH3+]

OrbPairId : 1055015, Prediction : -213.059032
[H:20][OH2+:21].C#Cc1ccccc1.C#C[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1.[OH3+]

OrbPairId : 1048739, Prediction : -180.805020

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 2266, Prediction : -153.654030

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4661237, Prediction : -152.311833

OPReactantPairId: 2528, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2616, Prediction : -165.855177

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

OrbPairId : 2036682, Prediction : -164.483234

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21][CH:22](CC)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3084, Prediction : -164.773662

Neg data
[H:20][CH:21](C)[CH:22](C)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3100015, Prediction : -164.337912

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][CH:21](C)[C:22](CC)(C(C)C)[N+:23](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3104, Prediction : -163.953331

Neg data
[H:20][C:21](C)(C)[C:22](CC)(CC)[N+:23](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3132665, Prediction : -163.645758
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3132612, Prediction : -163.278326

OPReactantPairId: 2151, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2193, Prediction : -160.945191
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 2194, Prediction : -161.416695

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.[NH2-:10].[NH2-]

OrbPairId : 1501975, Prediction : -159.110807