OPReactantPairId: 2199, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
C1=CN=C[C:20]#[C:21]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2247, Prediction : 13.847220
C1=CN=C[C:21]#[C:20]1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 2246, Prediction : 13.659604

Neg data
C1=C[N:21]=[CH:20]C#C1.C1=CN=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1220490, Prediction : 18.074468

OPReactantPairId: 2479, ReactionConditionsId: 3

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 : 2558, Prediction : 8.248572

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

OrbPairId : 1988105, Prediction : 11.399241
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1988072, Prediction : 10.784742

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 4011, Prediction : 17.923815
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 4009, Prediction : 16.292534

Neg data
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822339, Prediction : 16.905577

OPReactantPairId: 1963, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CC[O:10]C(C1)O.C1CCOC(C1)O.[OH3+]

OrbPairId : 1991, Prediction : 17.377923

Neg data
[H:20][OH2+:21].C1CCOC(C1)[OH:10].C1CCOC(C1)O.[OH3+]

OrbPairId : 924650, Prediction : 18.385912

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 : 7.457466

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

OrbPairId : 4434255, Prediction : 10.952177
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4402252, Prediction : 8.061745

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3897, Prediction : 6.447858

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

OrbPairId : 4082321, Prediction : 7.816823

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2066, Prediction : 15.702014

Neg data
[H:20][OH2+:21].C[O:10]CC=C.COCC=C.[OH3+]

OrbPairId : 944212, Prediction : 17.712465
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 955530, Prediction : 16.400078

OPReactantPairId: 2852, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2968, Prediction : 22.353820

Neg data
[H:20][CH:21]([CH:22]=[OH+:23])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983653, Prediction : 23.794231
C([CH:20]=[OH+:21])Br.C(C=[OH+])Br.[OH2:10].O

OrbPairId : 2983620, Prediction : 24.420771

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 : 15.759050

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

OrbPairId : 1479164, Prediction : 16.498633

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3828, Prediction : 16.659916
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3826, Prediction : 16.161115

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

OrbPairId : 569392, Prediction : 16.537452

OPReactantPairId: 2547, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
C[CH2:20][Br:21].CCBr.[N-]=[N+]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2635, Prediction : 19.090366

Neg data
CCBr.CCBr.[N-:20]=[N+:21]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2117391, Prediction : 19.114453
CCBr.CCBr.[N-:20]=[N+:21]=[N-].[N-]=[N+]=[N-]

OrbPairId : 2116412, Prediction : 20.461109

OPReactantPairId: 2555, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20](CCC(=O)N(C)C)([C:21]#N)[O-:10].CCOC(CCC(=O)N(C)C)(C#N)[O-]

OrbPairId : 2645, Prediction : 9.970053

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

OrbPairId : 2420182, Prediction : 10.102053

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCC.CCC=[OH+].[OH2:10].O

OrbPairId : 2016, Prediction : 22.426334

Neg data
CC[CH:20]=[OH+:21].CCC=[OH+].[OH2:10].O

OrbPairId : 858987, Prediction : 23.198174

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3815, Prediction : 13.400306

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

OrbPairId : 1344734, Prediction : 17.533656

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 : 15.791626

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

OrbPairId : 915323, Prediction : 16.292533

OPReactantPairId: 1921, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : 13.456707

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

OrbPairId : 1161577, Prediction : 13.706237

OPReactantPairId: 2022, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20](=[NH2+:21])O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 2055, Prediction : 14.900958

Neg data
[H:20][NH+:21]=C(CC)O.CCC(=[NH2+])O.[OH2:10].O

OrbPairId : 950368, Prediction : 16.638943

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 : 22.401583

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

OrbPairId : 1501205, Prediction : 22.684147

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 : 29.505627

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

OrbPairId : 58762, Prediction : 31.706943

OPReactantPairId: 2399, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2471, Prediction : 24.334469

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

OrbPairId : 3098287, Prediction : 24.817762

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3910, Prediction : 11.625560

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

OrbPairId : 4121770, Prediction : 14.113811

OPReactantPairId: 3144, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3514, Prediction : 24.253399

Neg data
[H-].[H-:10].[H:20][CH:21](CO)[CH2:22][Br:23].C(CO)CBr

OrbPairId : 3597974, Prediction : 24.273986

OPReactantPairId: 3240, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3670, Prediction : 8.092740
CO[C:13]1=[CH:12][CH:11]=[CH:10]C(=C1)[N+](=O)[O-].COC1=CC=CC(=C1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3669, Prediction : 3.202640

Neg data
COc1cccc(c1)[N+](=O)[O-].C[O:12][C:11]1=[CH:10]C(=CC=C1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3842618, Prediction : 6.366915

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 : 22.267111

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

OrbPairId : 1947575, Prediction : 22.392881

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[NH2+:21])O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 2326, Prediction : 15.097391

Neg data
[H:20][NH+:21]=C(C)O.CC(=[NH2+])O.[OH2:10].O

OrbPairId : 1381875, Prediction : 16.649206

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3114, Prediction : 22.446132

Neg data
[H:20][CH:21]([C:22](=[OH+:23])C)Br.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3243195, Prediction : 23.873213
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3243126, Prediction : 25.447539

OPReactantPairId: 3250, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
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 : 8.050981
[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 : 8.103872

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

OrbPairId : 3886376, Prediction : 8.276450

OPReactantPairId: 2996, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CCCC1)[CH:20]2C[Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3130, Prediction : 24.117023

Neg data
CC1(CCCC1)C2[CH2:20][Br+:21]2.CC1(CCCC1)C2C[Br+]2.[OH2:10].O

OrbPairId : 3399455, Prediction : 24.177480