OPReactantPairId: 2284, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2343, Prediction : 1.289464

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

OrbPairId : 1474991, Prediction : 1.489003

OPReactantPairId: 3440, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4044, Prediction : 3.047222

Neg data
CC(=O)C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+:20](=[O:21])[O-]

OrbPairId : 4505282, Prediction : 4.602952
CC(=O)C.CC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4505235, Prediction : 9.580861
CC(=O)C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-:20][N+:21](=O)[O-]

OrbPairId : 4505074, Prediction : 3.279350

OPReactantPairId: 2204, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2:21].C1=C[C-:10]=C(N=C1)N.C1=C[C-]=C(N=C1)N.N

OrbPairId : 2253, Prediction : -5.439816

Neg data
c1c[c-]c(nc1)N.C1=CN=[C:20]([C-:10]=C1)[NH2:21].N.N

OrbPairId : 1394976, Prediction : -4.813498

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3213, Prediction : 4.816702

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

OrbPairId : 2843088, Prediction : 5.535385

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1935, Prediction : -6.496122

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

OrbPairId : 766557, Prediction : -5.519017
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : -2.312457

OPReactantPairId: 1847, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1868, Prediction : -5.993832

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 835608, Prediction : -5.889568

OPReactantPairId: 1816, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 1835, Prediction : -12.458999

Neg data
[H:20][NH+:21]=C(CC)OCC.CCC(=[NH2+])OCC.CC[OH:10].CCO

OrbPairId : 439253, Prediction : -11.441449

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : -12.682586

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4434255, Prediction : -9.628570
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4402252, Prediction : -11.755365

OPReactantPairId: 2822, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2932, Prediction : -1.878147

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

OrbPairId : 2939207, Prediction : 7.624430
[H:20][CH:21](C)[CH:22]([N+](=O)[O-])[Br:23].CCC([N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 2939091, Prediction : -0.943724

OPReactantPairId: 2586, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2679, Prediction : -14.967024

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

OrbPairId : 2320290, Prediction : -14.609953

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3671, Prediction : -11.225065

Neg data
CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3859439, Prediction : -10.813400

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 : -13.827464

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

OrbPairId : 1988638, Prediction : -9.895880
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988584, Prediction : -11.579232

OPReactantPairId: 1934, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1961, Prediction : -10.056080

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

OrbPairId : 728885, Prediction : -8.053834

OPReactantPairId: 3793, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10].CC[NH+](CC)C(C)(C)[O-].CO

OrbPairId : 4434, Prediction : -14.869594

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

OrbPairId : 5635403, Prediction : -7.244676
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5571229, Prediction : -9.508053

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 : -14.254968

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

OrbPairId : 139365, Prediction : -13.187352

OPReactantPairId: 2075, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 3747, Prediction : -5.995484

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1479164, Prediction : -4.623140

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 : -5.815578

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

OrbPairId : 2839362, Prediction : -4.547834

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3475, Prediction : -4.844690

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3536880, Prediction : 1.585979

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 : -5.299356

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

OrbPairId : 915323, Prediction : -4.751515

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1947, Prediction : -8.111045

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1161577, Prediction : -7.828428
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038368, Prediction : -7.783955

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 : -7.699136

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 : 5782141, Prediction : -4.878078

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 : -14.903776

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

OrbPairId : 210244, Prediction : -13.183263

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1603, Prediction : -7.832287

Neg data
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 31385, Prediction : -7.504645

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C=CC[CH2:20][OH2+:21].C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 1470, Prediction : 6.871244

Neg data
[H:20][OH+:21]CCC=C.C=CCC[OH2+].[Br-:10].[Br-]

OrbPairId : 58762, Prediction : 9.264765

OPReactantPairId: 1735, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCOC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3624, Prediction : -9.957038

Neg data
CCOc1ccccc1Br.CCOC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 478297, Prediction : -9.911289

OPReactantPairId: 3163, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3537, Prediction : 0.924791

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

OrbPairId : 3773312, Prediction : 1.133334

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1646, Prediction : -3.941921

Neg data
[H:20][O+:21]=C(C)N(CC)CC.CC[NH2:10].CCN.CCN(CC)C(=[OH+])C

OrbPairId : 237130, Prediction : -0.969908
CCN.CCN.CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 127492, Prediction : -2.312457

OPReactantPairId: 3064, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3221, Prediction : -9.372443

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

OrbPairId : 3407695, Prediction : -9.249820

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -9.977415

Neg data
c1ccc(c(c1)N)Br.C1=CC(=C(C=C1)Br)[NH2:10].[Br:20][Br:21].BrBr

OrbPairId : 463453, Prediction : -9.957534
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 303414, Prediction : -7.470208

OPReactantPairId: 2920, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3050, Prediction : -9.236835

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

OrbPairId : 3810109, Prediction : 0.287085

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 3917, Prediction : -7.198056

Neg data
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 401629, Prediction : -5.233842
C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 381837, Prediction : -6.886287