OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 2204, Prediction : 20.368952

Neg data
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1138866, Prediction : 26.793124

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1646, Prediction : 12.348201

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

OrbPairId : 244628, Prediction : 13.701724

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3879, Prediction : 18.376030

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

OrbPairId : 1938122, Prediction : 19.935426

OPReactantPairId: 1721, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C(O1)C[OH:10].C1C(O1)CO

OrbPairId : 1733, Prediction : 15.435327

Neg data
C1[CH:20]([OH+:21]1)CO.C1C([OH+]1)CO.C1C([O:10]1)CO.C1C(O1)CO

OrbPairId : 362640, Prediction : 15.723958

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4178, Prediction : 10.091876

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

OrbPairId : 4826793, Prediction : 10.694904

OPReactantPairId: 3227, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:13]1=[C:12]([CH:11]=[CH:10]C(=C1)[N+](=O)[O-])Br.COC1=C(C=CC(=C1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3638, Prediction : 9.448123

Neg data
COc1cc(ccc1Br)[N+](=O)[O-].COC1=C([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 3968804, Prediction : 10.601922

OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3375, Prediction : -8.656447

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

OrbPairId : 1563255, Prediction : -6.864781
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1541089, Prediction : -1.421653
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : -0.751053

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3585, Prediction : -4.856701

Neg data
CC(=[N:10]O)C.CC(=NO)C.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3689376, Prediction : -3.124200
C[C:20](=[N:21]O)C.CC(=NO)C.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3682063, Prediction : -2.376024

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 : 14.399398

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 : 17.209139

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2381, Prediction : -10.188784

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

OrbPairId : 1562170, Prediction : -8.123706
CCN.CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1540487, Prediction : -2.625766
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : -1.934800

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : 18.375836

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

OrbPairId : 1940220, Prediction : 19.965598

OPReactantPairId: 3623, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4242, Prediction : 19.784003

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

OrbPairId : 4968339, Prediction : 20.484321

OPReactantPairId: 2198, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[C:11]1(CCC[CH+:20]1)[CH3:10].CC1(CCC[CH+]1)C

OrbPairId : 2244, Prediction : -1.122752

Neg data
CC1(C[CH2:10][CH2:11][CH+:20]1)C.CC1(CCC[CH+]1)C

OrbPairId : 1264359, Prediction : -0.375566
C[C:11]1([CH2:10]CC[CH+:20]1)C.CC1(CCC[CH+]1)C

OrbPairId : 1251393, Prediction : 0.855048

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 : 26.375894

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

OrbPairId : 6009, Prediction : 33.896484

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -1.356246

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 284487, Prediction : 1.139625
CC1([CH2:10][CH2:11][CH+:20]C1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 98611, Prediction : -0.701280
C[C:10]1(CC[CH+:20][C:11]1(C)C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 57881, Prediction : 1.294765

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3039, Prediction : 13.724142

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

OrbPairId : 3089569, Prediction : 21.177162
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr.C(C[O-])[CH2:20][Br:21]

OrbPairId : 3034745, Prediction : 16.331340
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3034662, Prediction : 16.747864

OPReactantPairId: 3369, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCOC1=CC=CC=C1.C=CCCOC1=CC=CC=C1.F

OrbPairId : 3957, Prediction : 5.036585

Neg data
[H:20][F:21].C=CCCOc1ccccc1.C=CCC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4199097, Prediction : 5.974695

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 5, Link

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

OrbPairId : 3604, Prediction : -5.326765

Neg data
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)O)[OH:10].C(C(C=NO)O)O

OrbPairId : 3998667, Prediction : -4.043063
CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C([CH:20]=[N:21]O)O)O

OrbPairId : 3980362, Prediction : -4.076245
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 3977820, Prediction : -2.374777
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=[N:10]O)O)O.C(C(C=NO)O)O

OrbPairId : 3922147, Prediction : -3.517095
CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C([CH:20]=[N:21]O)O)O.C(C(C=NO)O)O

OrbPairId : 3909881, Prediction : -3.113521

OPReactantPairId: 3426, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:10][CH:11]([CH+:20]C)OC1=CC=CC=C1.C[CH+]COC1=CC=CC=C1

OrbPairId : 4028, Prediction : 4.177624

Neg data
C[CH+]COc1ccccc1.C[CH+:20]CO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4540134, Prediction : 10.658483
C[CH+]COc1ccccc1.C[CH+:20]C[O:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 4471897, Prediction : 9.502471

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:11](=[CH:10]Br)[OH:12].CC(=CBr)O.[OH3+]

OrbPairId : 3113, Prediction : 6.462442

Neg data
[H:20][OH2+:21].CC(=CBr)[OH:10].CC(=CBr)O.[OH3+]

OrbPairId : 3178756, Prediction : 13.516497