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 : -69.680287

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

OrbPairId : 1138866, Prediction : -62.510975

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2913, Prediction : -73.104021

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

OrbPairId : 3034565, Prediction : -67.804745
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3034207, Prediction : -67.243334

OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : -69.971246

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 : -67.421700

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 : -67.186500

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 : -66.229182

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1566, Prediction : -81.845586

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

OrbPairId : 344593, Prediction : -76.095303
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 344278, Prediction : -75.475994

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 : -65.457490

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

OrbPairId : 1938122, Prediction : -63.353663

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 : -73.495017

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

OrbPairId : 773740, Prediction : -72.608669
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 685247, Prediction : -72.858644

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3371, Prediction : -69.727875

Neg data
CC[CH+:20][O:10]C.CC[CH+]OC.CC(COC)Br.CC(COC)Br

OrbPairId : 3542416, Prediction : -69.657409
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3451129, Prediction : -69.281930

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : -84.806817

Neg data
[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1341021, Prediction : -79.823738

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4182, Prediction : -74.871910

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

OrbPairId : 4947626, Prediction : -71.840463

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 : -69.575370

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

OrbPairId : 212223, Prediction : -69.120444

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

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

OrbPairId : 2981, Prediction : -64.159461
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : -65.617321
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2986, Prediction : -64.284370

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

OrbPairId : 840728, Prediction : -63.694354

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 : -84.447221

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

OrbPairId : 5487092, Prediction : -79.571345
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5449673, Prediction : -82.875164

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 : -73.562622

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

OrbPairId : 1519707, Prediction : -71.539857

OPReactantPairId: 1699, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1709, Prediction : -74.153321

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

OrbPairId : 403156, Prediction : -71.272922

OPReactantPairId: 2260, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2317, Prediction : -84.431271

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

OrbPairId : 1592101, Prediction : -78.081242
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1591681, Prediction : -77.452969

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, 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 : -83.119968

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 : -82.593368
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 : -80.639101
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 : -82.639145

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3113, Prediction : -76.086881

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

OrbPairId : 3178756, Prediction : -69.488761
[H:20][OH2+:21].C[C:10](=[CH:11]Br)O.CC(=CBr)O.[OH3+]

OrbPairId : 3160339, Prediction : -75.313487

OPReactantPairId: 2610, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC[O-:10].CC[O-].CC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 2704, Prediction : -71.899555

Neg data
CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 2708735, Prediction : -70.171256

OPReactantPairId: 2723, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2826, Prediction : -88.941909

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

OrbPairId : 2531520, Prediction : -86.127659

OPReactantPairId: 2610, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC[O-:10].CC[O-].CC(=O)C=C(CC1=CC=CC=C1)O

OrbPairId : 3433, Prediction : -70.207014

Neg data
CC[O-:10].CC[O-].CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O

OrbPairId : 2678761, Prediction : -68.899066

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 : -70.827764

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 : 5264199, Prediction : -70.214217

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : -85.717685

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

OrbPairId : 2525954, Prediction : -82.788372

OPReactantPairId: 2452, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][CH:10](C)CC.[Li]C(C)CC.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2528, Prediction : -56.284343

Neg data
[Li:11][CH:10](C)CC.[Li]C(C)CC.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 1827335, Prediction : -56.022734

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : -63.079663

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5099972, Prediction : -62.529888

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 : -58.111493

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 : 3473863, Prediction : -57.958048

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 : -62.340080

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

OrbPairId : 1518407, Prediction : -61.453251

OPReactantPairId: 2751, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][CH2:10]C=C.[Li]CC=C.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2857, Prediction : -56.951885

Neg data
[Li:11][CH2:10]C=C.[Li]CC=C.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 2657603, Prediction : -56.671575

OPReactantPairId: 3716, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)C)CC1=CC=CC=C1.CC(=O)C=C(CC1=CC=CC=C1)O.[OH-:10].[OH-]

OrbPairId : 4348, Prediction : -62.522448

Neg data
CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O.[OH-:10].[OH-]

OrbPairId : 5853721, Prediction : -62.340254

OPReactantPairId: 3221, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : -89.480628

Neg data
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 : -88.995333
[H:20][C:21](CO)([CH:22]=[N:23]OC(=O)C)O.CC(=O)[O-].CC(=O)[O-].CC(=O)ON=CC(C[OH:10])O

OrbPairId : 3846688, Prediction : -85.826543

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 : -74.977442

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 : -66.920422
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 : -70.017426
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 : -69.976082

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 : -70.658946

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

OrbPairId : 244628, Prediction : -68.078287

OPReactantPairId: 2075, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2112, Prediction : -73.456954

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

OrbPairId : 1485159, Prediction : -71.437684

OPReactantPairId: 2642, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[O:21])CC1=CC=NC=C1.CC(=O)CC1=CC=NC=C1.[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1

OrbPairId : 2739, Prediction : -65.874353

Neg data
CC(=O)Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1

OrbPairId : 2324234, Prediction : -64.576749

OPReactantPairId: 3389, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(=O)C1=C2C=C[CH:11]=[CH:10]C2=CC=C1.CC(=O)C1=C2C=CC=CC2=CC=C1

OrbPairId : 3980, Prediction : -70.229643

Neg data
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)C1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4840510, Prediction : -70.200858
C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cccc2.CC(=O)[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1

OrbPairId : 4693629, Prediction : -69.559207

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 : -65.317902

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

OrbPairId : 1940220, Prediction : -63.241280

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : -66.928185

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

OrbPairId : 5118400, Prediction : -64.008747

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3917, Prediction : -74.197785

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

OrbPairId : 403865, Prediction : -71.315725