OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1519, Prediction : 19.104998

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

OrbPairId : 63676, Prediction : 19.195747

OPReactantPairId: 2267, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C[C:1](=[NH:10])[OH:2].CC(=N)O.[OH3+]

OrbPairId : 2324, Prediction : 24.175769

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

OrbPairId : 1408060, Prediction : 24.337800

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : 17.456140

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

OrbPairId : 2038217, Prediction : 20.164076

OPReactantPairId: 3423, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4025, Prediction : 20.600584

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

OrbPairId : 4437828, Prediction : 20.625630

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, 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 : 22.786247
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 : 20.936223

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

OrbPairId : 855622, Prediction : 21.268791
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822339, Prediction : 21.382892

OPReactantPairId: 1752, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1766, Prediction : 18.099258
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.C1=CC=C(C=C1)N.[Br:20][Br:21].BrBr

OrbPairId : 1765, Prediction : 16.576422

Neg data
c1ccc(cc1)N.C1=CC=C(C=C1)[NH2:10].[Br:20][Br:21].BrBr

OrbPairId : 421850, Prediction : 17.523931

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 : 12.679991
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 : 7.208274

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 : 9.768570

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 : 23.494409

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

OrbPairId : 1451412, Prediction : 24.685715

OPReactantPairId: 2724, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li]C=[CH:10][Li:11].[Li]C=C[Li].C1[CH2:20][O:21]1.C1CO1

OrbPairId : 2828, Prediction : 32.580447

Neg data
[Li:21][CH:20]=[CH:10][Li:11].[Li]C=C[Li].C1CO1.C1CO1

OrbPairId : 2682552, Prediction : 34.100226

OPReactantPairId: 1961, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)N[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)NC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3633, Prediction : 16.283500

Neg data
CCC(=O)Nc1ccccc1Br.CCC(=O)NC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1333176, Prediction : 17.020964

OPReactantPairId: 1921, ReactionConditionsId: 2

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 : 3655, Prediction : 17.765473

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

OrbPairId : 1120483, Prediction : 18.049159
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1038871, Prediction : 17.974888

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 : 14.914370

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

OrbPairId : 6566, Prediction : 17.435432

OPReactantPairId: 1719, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.C[O:10]CC=C.COCC=C

OrbPairId : 1730, Prediction : 22.733907

Neg data
CC[CH+:20]OC.CC[CH+]OC.C[O:10]CC=C.COCC=C

OrbPairId : 211019, Prediction : 24.358819

OPReactantPairId: 2810, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2920, Prediction : 22.997304

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

OrbPairId : 2980636, Prediction : 23.728866

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1909, Prediction : 14.198245

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 587759, Prediction : 18.093235

OPReactantPairId: 2358, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2426, Prediction : 24.238106

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

OrbPairId : 1757836, Prediction : 24.645670

OPReactantPairId: 1987, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2016, Prediction : 27.149858

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

OrbPairId : 858987, Prediction : 28.388671

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3157, Prediction : 12.802110

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCCN

OrbPairId : 5491877, Prediction : 13.100505

OPReactantPairId: 2162, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21]C1=CC=NC=C1.CC1=CC=NC=C1.[NH2-:10].[NH2-]

OrbPairId : 2205, Prediction : 18.666654

Neg data
Cc1ccncc1.CC1=CC=N[CH:20]=[CH:21]1.[NH2-:10].[NH2-]

OrbPairId : 1140153, Prediction : 19.173683

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1800, Prediction : 16.224629

Neg data
CN(C)c1ccccc1Br.CN(C)C1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 510040, Prediction : 17.043557

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, 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 : 12.224328

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 : 3965022, Prediction : 12.608854
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O

OrbPairId : 3952827, Prediction : 13.601812
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 : 3950903, Prediction : 13.240936
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=N[OH:10])O)O

OrbPairId : 3935900, Prediction : 12.575588

OPReactantPairId: 1859, 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)O.C1=CC=C(C=C1)O

OrbPairId : 3789, Prediction : 20.711091
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)O.C1=CC=C(C=C1)O

OrbPairId : 3791, Prediction : 22.631354

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)O.C1=CC=C(C=C1)[OH:10]

OrbPairId : 726686, Prediction : 23.211280

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 : 26.972761

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 : 3536905, Prediction : 28.097744

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 : 13.077205

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 : 13.675093

OPReactantPairId: 2391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3384, Prediction : 25.492663

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

OrbPairId : 1762195, Prediction : 25.871720

OPReactantPairId: 2909, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CC=CC([CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3034, Prediction : 19.658073

Neg data
[H:20][C:21]1(C=CCC[CH:22]1[Br:23])C.CC1C=CCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3426048, Prediction : 19.901721

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 4, 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 : 18.532289

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 : 3147011, Prediction : 20.213304
[H:20][CH:21](C[O-])[CH2:22][Br:23].CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])CBr

OrbPairId : 3105747, Prediction : 19.729480
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 : 3105625, Prediction : 21.482067
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 : 3105570, Prediction : 21.363105

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 : 16.211863

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

OrbPairId : 478297, Prediction : 16.712483

OPReactantPairId: 2956, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3089, Prediction : 18.005391

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

OrbPairId : 3212534, Prediction : 18.556820

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : 18.901594

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

OrbPairId : 903527, Prediction : 23.307021

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, 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 : 20.172050

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 : 3218359, Prediction : 20.442404

OPReactantPairId: 1931, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3630, Prediction : 17.384876

Neg data
c1cc(c(cc1Br)Br)O.C1=C([CH:10]=[C:11](C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 755202, Prediction : 18.490900
c1cc(c(cc1Br)Br)O.[CH:10]1=[C:11](C=C(C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 701367, Prediction : 17.675483

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2418, Prediction : 24.835781

Neg data
[H:20][OH2+:21].CC[NH:10]C(C)(C)O.CCNC(C)(C)O.[OH3+]

OrbPairId : 1199012, Prediction : 25.649991

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 : 13.545970
[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 : 12.182281

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 : 12.590760

OPReactantPairId: 3442, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4046, Prediction : 21.346913

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

OrbPairId : 4514560, Prediction : 22.025127