OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : 241.000750

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 165311, Prediction : 247.732234
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:10]1=[CH:11]C=C(C=C1)N

OrbPairId : 157715, Prediction : 246.334346
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:11]1=[CH:10]C=C(C=C1)N

OrbPairId : 186728, Prediction : 245.691209

OPReactantPairId: 2818, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[O-:10].CC[O-].CC(=O)[CH2:20][Br:21].CC(=O)CBr

OrbPairId : 2928, Prediction : 247.571736

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

OrbPairId : 2853323, Prediction : 254.489017
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2853192, Prediction : 250.527575

OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3375, Prediction : 219.124819

Neg data
CCN.CCN.C[N:13]=[CH:12][CH:11]=[CH2:10].C[N:21]=[CH:20]C=C

OrbPairId : 1549437, Prediction : 221.020283
CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 1546759, Prediction : 219.602811
CCN.CCN.C[N:21]=[CH:20][CH:11]=[CH2:10].CN=CC=C

OrbPairId : 1572571, Prediction : 219.330596
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1563255, Prediction : 224.835160
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : 228.654001

OPReactantPairId: 1739, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : 243.301259

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

OrbPairId : 875379, Prediction : 243.402190
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 998636, Prediction : 243.585458
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 743481, Prediction : 243.578484

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 12, Link

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

OrbPairId : 3906, Prediction : 219.306091

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

OrbPairId : 4053484, Prediction : 248.818712
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : 231.462067
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : 225.079884
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : 228.517800
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:11][OH:10].NO

OrbPairId : 4050860, Prediction : 222.649361
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : 223.871670
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 247.121959
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 226.359833
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : 225.931800
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : 234.502582
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054079, Prediction : 223.001057
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054036, Prediction : 225.658658

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 2381, Prediction : 218.400818

Neg data
CCN.CCN.C[N:21]=[CH:20][CH:11]=[CH2:10].CN=CC=C

OrbPairId : 1572399, Prediction : 218.609370
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1562170, Prediction : 224.089671
CCN.CCN.C[N:13]=[CH:12][CH:11]=[CH2:10].C[N:21]=[CH:20]C=C

OrbPairId : 1548780, Prediction : 220.328951
CCN.CCN.C[N:11]=[CH:10]C=C.C[N:21]=[CH:20]C=C

OrbPairId : 1546065, Prediction : 218.999825
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : 227.944852

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 : 246.854774

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 : 247.191048

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 : 246.072128

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 : 247.289856
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 : 246.731230

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3897, Prediction : 222.452729

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

OrbPairId : 4016692, Prediction : 223.001057
[H:20][NH:21]O.CC(=O)C.CC(=O)C.N[OH:10]

OrbPairId : 4016646, Prediction : 225.658658
C[C:20](=[O:21])C.CC(=O)C.N[OH:10].NO

OrbPairId : 4016388, Prediction : 224.747299
[H:20][O:21]N.CC(=O)C.CC(=O)C.[NH2:10]O

OrbPairId : 4014153, Prediction : 223.871670

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : 222.937281

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

OrbPairId : 4028142, Prediction : 223.001057
[H:20][NH:21]O.CC=O.CC=O.N[OH:10]

OrbPairId : 4028097, Prediction : 225.658658
C[CH:20]=[O:21].CC=O.N[OH:10].NO

OrbPairId : 4027879, Prediction : 225.238193
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4025460, Prediction : 223.871670

OPReactantPairId: 3252, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, 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 : 235.440968

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 : 235.552854
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4247162, Prediction : 235.613754
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4101050, Prediction : 235.593508

OPReactantPairId: 1887, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, 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 : 243.897231
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 : 244.004540

Neg data
c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1163841, Prediction : 244.004855
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 : 244.008083

OPReactantPairId: 1580, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3717, Prediction : 246.171447
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 3718, Prediction : 246.313745

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 130987, Prediction : 246.189115

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 : 252.032945

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

OrbPairId : 981801, Prediction : 253.204457

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 13, Link

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

OrbPairId : 3915, Prediction : 219.085172

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

OrbPairId : 4068633, Prediction : 223.001057
[H:20][NH:21]O.CC=[NH+]O.CC=[NH+]O.N[OH:10]

OrbPairId : 4068592, Prediction : 225.658658
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : 248.287069
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : 232.602166
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : 225.185185
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : 228.283841
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : 234.016672
C[CH:20]=[NH+:21][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049513, Prediction : 220.057588
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:11][OH:10].NO

OrbPairId : 4065275, Prediction : 222.094687
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : 223.871670
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 246.576332
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : 227.477626
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : 226.038982

OPReactantPairId: 1887, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, 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 : 243.600202
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 : 243.707271

Neg data
c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1133357, Prediction : 243.709109
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 : 243.710482

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 : 253.594680

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 : 254.424370

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 : 247.023315
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 : 247.126310

Neg data
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 : 247.632925
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.[CH:10]1=[CH:11]C2=C(C=C1)C=C(C=C2)C#N

OrbPairId : 4587563, Prediction : 247.040181

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 : 246.424341

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

OrbPairId : 2713019, Prediction : 249.466904

OPReactantPairId: 3158, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3530, Prediction : 247.860676

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

OrbPairId : 4350813, Prediction : 247.884016

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, 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 : 247.109122

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4367037, Prediction : 247.164818
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4341448, Prediction : 247.128518

OPReactantPairId: 2272, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)OCC[O:10]2.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)OCCO2.[OH3+]

OrbPairId : 2331, Prediction : 244.992160

Neg data
[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)O.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)[OH:10])OCCO2.[OH3+]

OrbPairId : 4672838, Prediction : 245.040875

OPReactantPairId: 3786, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4425, Prediction : 246.031480

Neg data
[H:20][O:21]C(=O)CCCC[O-:10].CO.CO.C(CC[O-])CC(=O)O

OrbPairId : 5467023, Prediction : 246.504444

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 : 243.536508

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 : 248.983132
[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 : 256.861697
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 252.529723

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 : 243.631135

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 : 249.075056
[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 : 257.014313
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 252.608479

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 : 257.908099

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

OrbPairId : 1518407, Prediction : 258.658745

OPReactantPairId: 1580, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1579, Prediction : 246.496933
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1582, Prediction : 246.643171

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 78485, Prediction : 246.520972

OPReactantPairId: 3274, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[O-:10].CC[O-].COC1=CC=C(C=C1)[CH2:20][Cl:21].COC1=CC=C(C=C1)CCl

OrbPairId : 3727, Prediction : 241.225976

Neg data
CC[O-:10].CC[O-].COc1ccc(cc1)CCl.COC1=C[CH:21]=[C:20](C=C1)CCl

OrbPairId : 4368346, Prediction : 242.206518

OPReactantPairId: 3221, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3607, Prediction : 225.534279

Neg data
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].C[C:20](=[O:21])ON=CC(CO)O

OrbPairId : 3855532, Prediction : 226.102290
CC(=O)[O-].CC(=O)[O-].C[C:20](=[O:21])ON=CC(CO)[OH:10].CC(=O)ON=CC(CO)O

OrbPairId : 3855500, Prediction : 229.055895
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(CO)[OH:10].CC(=O)O[N:21]=[CH:20]C(CO)O

OrbPairId : 3855313, Prediction : 227.045950
CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O.CC(=O)O[N:21]=[CH:20]C(CO)O

OrbPairId : 3846595, Prediction : 226.059544

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 : 247.482044

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 : 248.121336

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2114, Prediction : 249.612720

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1477321, Prediction : 250.760996

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 14, Link

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

OrbPairId : 3910, Prediction : 222.350856

Neg data
CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 4031884, Prediction : 224.065279
[H:20][O:21]N.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031856, Prediction : 230.700674
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : 230.243310
CC([NH2+:20][OH:21])[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4031459, Prediction : 224.827234
[H:20][CH2:21][CH:22]([NH2+:23]O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4031216, Prediction : 223.691325
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : 234.011900
[H:20][O:21][NH2+]C(C)[O-:10].CC([NH2+]O)[O-].NO.NO

OrbPairId : 4030812, Prediction : 222.802828
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : 235.248703
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].N[OH:10]

OrbPairId : 4040446, Prediction : 223.001057
[H:20][NH:21]O.CC([NH2+]O)[O-].CC([NH2+]O)[O-].N[OH:10]

OrbPairId : 4040415, Prediction : 225.658658
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : 226.526445
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : 230.877454
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4038180, Prediction : 223.871670
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : 227.399747

OPReactantPairId: 2077, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 3753, Prediction : 249.322202

Neg data
[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1453978, Prediction : 250.452070

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 15, Link

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

OrbPairId : 3900, Prediction : 221.797516

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

OrbPairId : 4019777, Prediction : 223.001057
[H:20][NH:21]O.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].N[OH:10]

OrbPairId : 4019758, Prediction : 225.658658
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019324, Prediction : 226.003354
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : 230.300286
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : 223.871670
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : 226.874752
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 4012937, Prediction : 224.540291
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : 231.189239
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : 230.740427
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : 224.724201
[H:20][CH2:21][C:22](C)([NH2+:23]O)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012436, Prediction : 224.670419
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : 228.000013
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : 234.388064
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : 223.202536
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : 235.581251

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 : 246.638013

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

OrbPairId : 1737201, Prediction : 248.720349

OPReactantPairId: 2961, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3094, Prediction : 259.182616

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

OrbPairId : 3137796, Prediction : 260.753322

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : 243.593862

Neg data
Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 588504, Prediction : 243.882746
Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : 243.695239
Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 466417, Prediction : 243.875332

OPReactantPairId: 3250, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3685, Prediction : 234.798279
C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3686, Prediction : 234.445629

Neg data
c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3809515, Prediction : 235.040039

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 : 250.080024

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 : 250.263423