Misranked Orb Pair Display

OPReactantPairId: 2421, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 1645, Prediction : 9.817971

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2477674, Prediction : 11.353920

OPReactantPairId: 3485, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 3249, Prediction : 10.615337

Neg data

[H:20][CH2:21]C(=O)C.CC(=O)C.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 6578447, Prediction : 11.908601

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

OrbPairId : 6578213, Prediction : 12.214764

OPReactantPairId: 2486, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

Cc1c[cH:10][c:11](cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1719, Prediction : 5.468955

Neg data

Cc1ccc(cc1)[OH:10].Cc1ccc(cc1)O.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 3257593, Prediction : 7.936638

OPReactantPairId: 3112, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CCO[C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 2640, Prediction : 30.114084

Neg data

CCO[C:20]([O-:10])([O:21]CC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5345871, Prediction : 30.774638

CC[O:21][C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5345548, Prediction : 30.781451

OPReactantPairId: 2922, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC=CC1CCCC(C1[NH:10]C)C.CC=CC1CCCC(C1NC)C.[CH3:20][I:21].CI

OrbPairId : 2200, Prediction : 14.425740

Neg data

C[CH:10]=[CH:11]C1CCCC(C1NC)C.CC=CC1CCCC(C1NC)C.[CH3:20][I:21].CI

OrbPairId : 4143396, Prediction : 14.624543

OPReactantPairId: 2824, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C(C(C)Br)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2095, Prediction : 14.957096

Neg data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C([CH:20](C)[Br:21])[O-].BrBr.BrBr

OrbPairId : 3958776, Prediction : 16.950219

OPReactantPairId: 3013, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data

[H-].[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2510, Prediction : 18.277189

[H-].[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2508, Prediction : 18.281934

Neg data

[H-].[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 5459894, Prediction : 18.448348

OPReactantPairId: 3246, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 2978, Prediction : 17.508079

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5918927, Prediction : 18.196267

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5637175, Prediction : 18.699427

OPReactantPairId: 2005, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1182, Prediction : 6.543319

Neg data

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

OrbPairId : 1376126, Prediction : 7.289427

OPReactantPairId: 2529, ReactionConditionsId: 1

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 2483, Prediction : 4.105284

Neg data

[H:20][CH:21](CC(=C)[O-])[CH2:22][Br:23].[CH2:10]=[C:11](CCCBr)[O-:12]

OrbPairId : 2913121, Prediction : 8.255975

[H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[CH2:22][Br:23].C=C(CCCBr)[O-]

OrbPairId : 2913076, Prediction : 5.656945

[CH2:10]=[C:11](CCCBr)[O-:12].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2913036, Prediction : 16.817763

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-:12].C=C(CCCBr)[O-]

OrbPairId : 2912992, Prediction : 15.804801

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

OrbPairId : 2911048, Prediction : 5.056616

[CH2:10]=[C:11](CCCBr)[O-].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2881423, Prediction : 10.296229

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-].C=C(CCCBr)[O-]

OrbPairId : 2881391, Prediction : 8.038904

OPReactantPairId: 3122, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC(=O)[O:21][C:20](C)([O-:10])Oc1ccccc1.CC(=O)OC(C)([O-])Oc1ccccc1

OrbPairId : 2650, Prediction : 24.494292

Neg data

CC(=O)O[C:20](C)([O-:10])[O:21]c1ccccc1.CC(=O)OC(C)([O-])Oc1ccccc1

OrbPairId : 4994277, Prediction : 24.718602

OPReactantPairId: 2201, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 1407, Prediction : 16.884144

Neg data

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2697626, Prediction : 18.069907

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2693098, Prediction : 19.526322

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2675188, Prediction : 18.359265

OPReactantPairId: 1394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 523, Prediction : 15.855490

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 8901970, Prediction : 16.052976

OPReactantPairId: 3235, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 2965, Prediction : 2.572001

Neg data

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

OrbPairId : 5367406, Prediction : 4.578093

C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 5366856, Prediction : 5.774137

C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 5363509, Prediction : 3.818134

OPReactantPairId: 2118, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 1311, Prediction : 14.487945

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 1309, Prediction : 14.498164

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[NH2-:10].[NH2-]

OrbPairId : 3194967, Prediction : 14.931264

OPReactantPairId: 1900, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20]=[N+:21](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1067, Prediction : 14.905844

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1037676, Prediction : 17.484469

OPReactantPairId: 1588, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][Br:21].C([CH:10]=[CH:11][OH:12])Br.C(C=CO)Br.Br

OrbPairId : 736, Prediction : 17.390620

Neg data

[CH2:20]([CH:10]=[CH:11]O)[Br:21].C(C=CO)Br.Br.Br

OrbPairId : 263996, Prediction : 17.924341

OPReactantPairId: 3370, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 3124, Prediction : 10.080332

Neg data

CC(=O)C.CC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6137761, Prediction : 10.347803

[H:20][CH2:21]C(=O)C.CC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-][N+](=O)[O-]

OrbPairId : 6137550, Prediction : 11.102900

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

OrbPairId : 6137270, Prediction : 11.555000

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 757, Prediction : 13.423359

Neg data

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

OrbPairId : 445249, Prediction : 14.833739

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

OrbPairId : 445175, Prediction : 22.490683

CC[CH+:20]OC.CC[CH+]OC.COC[CH:10]=[CH2:11].COCC=C

OrbPairId : 367740, Prediction : 17.818684

CC[CH+:20]OC.CC[CH+]OC.COC[CH:11]=[CH2:10].COCC=C

OrbPairId : 376763, Prediction : 18.826402

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

OrbPairId : 338172, Prediction : 19.089864

OPReactantPairId: 2292, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 1501, Prediction : 11.679395

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 2029223, Prediction : 11.955572

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 873, Prediction : 16.397595

Neg data

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

OrbPairId : 677053, Prediction : 18.626004

CCN(CC)[C:22](=[OH+:23])[CH:21]=[CH2:20].CCN(CC)C(=[OH+])C=C.[OH2:10].O

OrbPairId : 676460, Prediction : 18.753615

OPReactantPairId: 3037, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CC(C)[C+:20](C)CC=NC.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2542, Prediction : 18.713398

[H:20][CH:21](C=NC)[C+:22](C)C(C)C.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 2540, Prediction : 15.964875

Neg data

[H:20][C:21](C)(C)[C+:22](C)CC=NC.CC(C)[C+](C)CC=NC.CC(C)(C)[OH:10].CC(C)(C)O

OrbPairId : 4596027, Prediction : 18.763244

OPReactantPairId: 2503, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)C)N=Nc2ccccc2.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 1740, Prediction : 21.294051

Neg data

CC1=CC([C+:20](C=C1)N)N=Nc2ccccc2.CC1=CC([C+](C=C1)N)N=Nc2ccccc2.[Cl-:10].[Cl-]

OrbPairId : 2736846, Prediction : 22.590666

OPReactantPairId: 2930, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC=CC1CCCC(C1[N:10](C)C)C.CC=CC1CCCC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 2207, Prediction : 12.779409

Neg data

C[CH:10]=[CH:11]C1CCCC(C1N(C)C)C.CC=CC1CCCC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 4181930, Prediction : 14.624099

OPReactantPairId: 3614, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1ccc(cc1)CC(=C[C:20](=[O:21])Cl)O.c1ccc(cc1)CC(=CC(=O)Cl)O.[OH-:10].[OH-]

OrbPairId : 3392, Prediction : 19.684955

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)Cl)O.[OH-:10].[OH-]

OrbPairId : 7048855, Prediction : 21.305301

OPReactantPairId: 2529, ReactionConditionsId: 3

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 1768, Prediction : 3.513439

Neg data

[H:20][CH:21](CC(=C)[O-])[CH2:22][Br:23].[CH2:10]=[C:11](CCCBr)[O-:12]

OrbPairId : 2920301, Prediction : 6.918787

[H:20][CH:21](C[C:11](=[CH2:10])[O-:12])[CH2:22][Br:23].C=C(CCCBr)[O-]

OrbPairId : 2920257, Prediction : 4.335390

[CH2:10]=[C:11](CCCBr)[O-:12].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2920218, Prediction : 16.156280

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-:12].C=C(CCCBr)[O-]

OrbPairId : 2920181, Prediction : 15.134386

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

OrbPairId : 2918118, Prediction : 4.462362

[CH2:10]=[C:11](CCCBr)[O-].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 2887347, Prediction : 8.771540

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-].C=C(CCCBr)[O-]

OrbPairId : 2887302, Prediction : 6.483752

OPReactantPairId: 1610, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC[OH:10].CCO

OrbPairId : 759, Prediction : 14.677713

CC[CH+:20]OC.CC[CH+]OC.CC[OH:10].CCO

OrbPairId : 761, Prediction : 19.610013

Neg data

CC[CH+][O:10]C.CC[CH+:20]OC.CCO.CCO

OrbPairId : 343016, Prediction : 14.833739

CC[CH+:20][O:10]C.CC[CH+]OC.CCO.CCO

OrbPairId : 342984, Prediction : 22.490683

OPReactantPairId: 2561, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 2320, Prediction : 11.547561

Neg data

C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3167688, Prediction : 12.638424

OPReactantPairId: 1830, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CCO.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 992, Prediction : 6.529819

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[OH:10].CCO.CC=[N+](C)C

OrbPairId : 824843, Prediction : 10.256272

OPReactantPairId: 3356, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3107, Prediction : 10.806702

Neg data

[H:20][CH2:21]C(C)(C#N)O.CC[O-:10].CC[O-].CC(C)(C#N)O

OrbPairId : 6058686, Prediction : 10.893560

OPReactantPairId: 3177, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 2773, Prediction : 22.609981

Neg data

C[C+:20]=O.C[C+]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5544158, Prediction : 22.882985

C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2C(F)(F)F.c1ccc2c(c1)cccc2C(F)(F)F

OrbPairId : 5268718, Prediction : 23.647942

OPReactantPairId: 2933, ReactionConditionsId: 3

NumPos: 1, numNeg: 41

Pos data

CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 2210, Prediction : -17.106346

Neg data

[H:10][O:11]C(=O)C.[H:20][O:21][C:22](=[O:23])C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718675, Prediction : -13.778906

[H:20][O:21][C:22](=[O:23])C.C[C:11](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693383, Prediction : -12.130829

[H:20][O:21]C(=[O:10])C.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689359, Prediction : -6.419318

CC(=[O:10])O.C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689173, Prediction : -16.829561

[H:20][O:21][C:22](=[O:23])C.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688959, Prediction : 0.581956

[H:20][CH2:21][C:22](=[O:23])O.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688919, Prediction : -15.654357

[H:20][O:21][C:22](=O)[CH3:23].CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688854, Prediction : -8.564417

[H:20][O:21][C:22](=[O:10])[CH3:23].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688806, Prediction : -12.056404

C[C:11](=[O:10])O.C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684701, Prediction : -15.581346

[H:20][O:21][C:22](=[O:23])C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684588, Prediction : -4.716099

[H:20][CH2:21][C:22](=[O:23])O.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684552, Prediction : -17.032353

[H:20][O:21][C:22](=O)[CH3:23].C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684449, Prediction : -12.338521

C[C:11](=[O:10])[OH:12].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4710063, Prediction : -14.637844

CC(=O)[OH:10].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705725, Prediction : -14.058161

[H:20][O:21][C:22](=[O:23])C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705596, Prediction : 1.915003

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705562, Prediction : -13.342991

[H:20][CH2:21][C:22](=[O:23])[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705530, Prediction : -16.925245

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705446, Prediction : -6.800522

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375346, Prediction : -11.633104

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375199, Prediction : 2.107100

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375137, Prediction : -12.344669

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375033, Prediction : -7.359473

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4370280, Prediction : -15.352460

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4366000, Prediction : -12.183283

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365887, Prediction : 3.820550

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365838, Prediction : -11.963042

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365756, Prediction : -5.331493

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357434, Prediction : -1.294804

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357390, Prediction : -13.115206

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357309, Prediction : -9.358787

C[C:21](=O)[OH:20].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348050, Prediction : -13.730050

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347899, Prediction : -3.985441

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347833, Prediction : -15.328979

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347732, Prediction : -11.690218

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338123, Prediction : -8.328453

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4337986, Prediction : -15.218762

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4361366, Prediction : -12.773507

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4361322, Prediction : -15.279749

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357696, Prediction : -15.426762

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357604, Prediction : -14.900819

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357574, Prediction : -11.111103

OPReactantPairId: 2189, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CCOC(=O)C[C:20](=[O:21])C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1392, Prediction : -0.373894

Neg data

CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C.C[NH2:10].CN

OrbPairId : 1729146, Prediction : 1.919625

OPReactantPairId: 2409, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 1631, Prediction : 17.388183

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2646303, Prediction : 18.535267

OPReactantPairId: 2418, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])C)C(=O)OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCOC(=O)CC(=O)C

OrbPairId : 1647, Prediction : 13.106051

[H:20][CH:21](C(=O)C)[C:22](=[O:23])OCC.CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCOC(=O)CC(=O)C

OrbPairId : 1642, Prediction : 13.112777

Neg data

CCO[C:11](=[CH2:10])[O-:12].CCOC(=C)[O-].CCO[C:20](=[O:21])CC(=O)C.CCOC(=O)CC(=O)C

OrbPairId : 2568288, Prediction : 13.829639

OPReactantPairId: 2557, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1798, Prediction : 6.741495

Neg data

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

OrbPairId : 3133141, Prediction : 6.754289

OPReactantPairId: 3163, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2747, Prediction : 15.791543

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2746, Prediction : 16.668145

Neg data

CC[O:10]c1ccccc1.CCOc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 5024505, Prediction : 19.610180

OPReactantPairId: 3640, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[H:20][C:21](C)([CH:22](C)[Br:23])Br.CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 3423, Prediction : 16.225274

CC([CH:20](C)[Br:21])Br.CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 3422, Prediction : 15.334961

Neg data

[H:20][CH2:21][CH:22](C(C)Br)[Br:23].CC(C(C)Br)Br.[OH-:10].[OH-]

OrbPairId : 7090232, Prediction : 15.552969

OPReactantPairId: 3258, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 2991, Prediction : 17.484833

Neg data

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br

OrbPairId : 5697527, Prediction : 17.531845

OPReactantPairId: 2526, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1765, Prediction : 20.627421

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2869444, Prediction : 22.111481

OPReactantPairId: 3171, ReactionConditionsId: 2

NumPos: 3, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br

OrbPairId : 2764, Prediction : 16.325386

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br

OrbPairId : 2762, Prediction : 16.924064

C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br

OrbPairId : 2757, Prediction : 15.316346

Neg data

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br

OrbPairId : 5183786, Prediction : 15.406853

C[CH+:20]C.C[CH+]C.COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br

OrbPairId : 5122489, Prediction : 15.629567

OPReactantPairId: 2114, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

[H:20][C:21](C)(CC)C#N.CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1303, Prediction : 11.568152

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1642727, Prediction : 13.825516

CCC(C)[C:20]#[N:21].CCC(C)C#N.[NH2-:10].[NH2-]

OrbPairId : 1642650, Prediction : 11.781892

OPReactantPairId: 3181, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2787, Prediction : 18.266328

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 2784, Prediction : 16.918535

Neg data

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.C[CH+:20]C.C[CH+]C

OrbPairId : 5319062, Prediction : 17.490478

OPReactantPairId: 2648, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 2378, Prediction : 23.532953

Neg data

C[C:20](C#N)([O-:10])[O:21]C.CC(C#N)([O-])OC

OrbPairId : 3365581, Prediction : 27.041357

OPReactantPairId: 2294, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1505, Prediction : 14.320096

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 3310743, Prediction : 15.423269

OPReactantPairId: 2622, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1870, Prediction : 13.752260

Neg data

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

OrbPairId : 3316501, Prediction : 16.441788

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC(=O)C=C

OrbPairId : 2375, Prediction : 14.602883

Neg data

[H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=[N+]1CCCC1)CC(=O)C=C

OrbPairId : 5290489, Prediction : 14.815980

OPReactantPairId: 3014, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 2511, Prediction : 13.396595

Neg data

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

OrbPairId : 4581726, Prediction : 14.833739

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

OrbPairId : 4581678, Prediction : 22.490683

[H:10][C:11](C)(COC)Br.CC[CH+:20]OC.CC[CH+]OC.CC(COC)Br

OrbPairId : 4535809, Prediction : 16.493252

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

OrbPairId : 4509764, Prediction : 17.864132

CC[CH+:20]OC.CC[CH+]OC.C[CH:10]([CH2:11]OC)Br.CC(COC)Br

OrbPairId : 4476591, Prediction : 13.837697

OPReactantPairId: 3220, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2949, Prediction : -2.507650

Neg data

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

OrbPairId : 5297456, Prediction : -0.471649

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 1908, Prediction : 9.532587

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 1906, Prediction : 9.547955

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 4798761, Prediction : 10.336414

OPReactantPairId: 2409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[CH2:20][Br:21].CCCBr.c1ccc2c(c1)C(=O)[N-:10]C2=O.c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 2442, Prediction : 18.076033

Neg data

CCCBr.CCCBr.c1ccc2c(c1)C(=O)[N-:10][C:20]2=[O:21].c1ccc2c(c1)C(=O)[N-]C2=O

OrbPairId : 8956656, Prediction : 19.455055

OPReactantPairId: 1841, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 3043, Prediction : 14.842347

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1

OrbPairId : 3046, Prediction : 14.450144

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.[CH2:10]=[CH:11]Cc1ccccc1.C=CCc1ccccc1

OrbPairId : 1985577, Prediction : 15.355642

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CCC=C[CH+:20]C.CCC=C[CH+]C.[OH2:10].O

OrbPairId : 1077, Prediction : 24.650226

[H:20][CH2:21][CH+:22]C=CCC.CCC=C[CH+]C.[OH2:10].O

OrbPairId : 1076, Prediction : 18.813882

Neg data

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

OrbPairId : 1198633, Prediction : 20.748806

OPReactantPairId: 3249, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

C[CH+:20]C.C[CH+]C.C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2982, Prediction : 16.780561

C[CH+:20]C.C[CH+]C.C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 2983, Prediction : 17.972007

Neg data

C[CH+:20]C.C[CH+]C.Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2

OrbPairId : 5884770, Prediction : 18.053391

C[CH+:20]C.C[CH+]C.Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2

OrbPairId : 5756016, Prediction : 16.842259

C[CH+:20]C.C[CH+]C.Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2

OrbPairId : 5593070, Prediction : 17.703083

OPReactantPairId: 1420, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O

OrbPairId : 2892, Prediction : 16.547883

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O

OrbPairId : 2895, Prediction : 16.679673

Neg data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[OH:10].c1ccc(cc1)O

OrbPairId : 313712, Prediction : 19.161208

OPReactantPairId: 3437, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[C:10](CCC[CH2:20][Br:21])C(=O)C)[O-:12].CC(=C(CCCCBr)C(=O)C)[O-]

OrbPairId : 3198, Prediction : 14.693088

Neg data

C[C:11](=[C:10](CCCCBr)C(=O)C)[O-:12].CC(=C(CCC[CH2:20][Br:21])C(=O)C)[O-]

OrbPairId : 6615457, Prediction : 15.684786

OPReactantPairId: 2900, ReactionConditionsId: 3

NumPos: 1, numNeg: 5

Pos data

[CH3:20][I:21].CI.c1ccc(cc1)[NH2:10].c1ccc(cc1)N

OrbPairId : 2177, Prediction : 11.309041

Neg data

[CH3:20][I:21].CI.c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N

OrbPairId : 4293392, Prediction : 13.045550

[CH3:20][I:21].CI.[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N

OrbPairId : 4167820, Prediction : 12.115689

[CH3:20][I:21].CI.c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N

OrbPairId : 4220023, Prediction : 12.005622

[CH3:20][I:21].CI.c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N

OrbPairId : 4161773, Prediction : 13.881344

[CH3:20][I:21].CI.[cH:12]1[cH:13]cc([cH:10][cH:11]1)N.c1ccc(cc1)N

OrbPairId : 4106592, Prediction : 11.870507

OPReactantPairId: 1627, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 780, Prediction : 15.392148

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 640779, Prediction : 16.175444

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2972, Prediction : 16.762848

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 2974, Prediction : 17.479936

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F

OrbPairId : 6041064, Prediction : 17.476842

OPReactantPairId: 2241, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CC[CH+:20]OC.CC[CH+]OC.[OH2:10].O

OrbPairId : 1450, Prediction : 28.493025

[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.[OH2:10].O

OrbPairId : 1447, Prediction : 22.409150

Neg data

CC[CH+:20][O:10]C.CC[CH+]OC.O.O

OrbPairId : 1882147, Prediction : 22.490683

OPReactantPairId: 3167, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 2752, Prediction : 15.936010

C[CH+:20]C.C[CH+]C.C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1

OrbPairId : 2753, Prediction : 14.370679

Neg data

C[CH+:20]C.C[CH+]C.C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1

OrbPairId : 5103962, Prediction : 14.401185

OPReactantPairId: 2953, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC1CC=CC(C1[N:10](C)C)C.CC1CC=CC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 2231, Prediction : 12.719668

Neg data

CC1C[CH:10]=[CH:11]C(C1N(C)C)C.CC1CC=CC(C1N(C)C)C.[CH3:20][I:21].CI

OrbPairId : 4393549, Prediction : 13.183004

OPReactantPairId: 3717, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3518, Prediction : 14.313844

[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3517, Prediction : 15.403613

Neg data

c1c[cH:13][c:12]([cH:11][cH:10]1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7442697, Prediction : 14.479480

[cH:11]1[cH:10]cc([cH:13][cH:12]1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7475892, Prediction : 14.686283

[cH:12]1[cH:13]cc([cH:10][cH:11]1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7390456, Prediction : 14.662634

OPReactantPairId: 3335, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 3083, Prediction : 17.499871

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6411745, Prediction : 18.246731

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-].c1ccc2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 6114632, Prediction : 18.655651

OPReactantPairId: 1619, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2739, Prediction : 14.317261

Neg data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 385615, Prediction : 14.622997

OPReactantPairId: 3289, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3025, Prediction : 17.766976

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3028, Prediction : 16.451586

Neg data

C[CH+:20]C.C[CH+]C.c1[cH:11][cH:10]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 6052777, Prediction : 16.744769

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5764379, Prediction : 18.794675

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5639932, Prediction : 17.548896

OPReactantPairId: 3702, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)[NH:10][C:11](=O)[O-:12].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 3494, Prediction : 15.302059

Neg data

[H:20][NH+:21]1CCCCC1.CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-:10].CC(C(=O)NC(CCO)C(=O)OCc1ccc(cc1)OC)NC(=O)[O-].C1CC[NH2+]CC1

OrbPairId : 8402643, Prediction : 15.942124

OPReactantPairId: 2557, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2504, Prediction : 7.550210

Neg data

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

OrbPairId : 3133666, Prediction : 8.102718

OPReactantPairId: 1619, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 771, Prediction : 13.353345

Neg data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 383941, Prediction : 13.670268

OPReactantPairId: 3562, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10].[OH-]

OrbPairId : 3332, Prediction : 16.147905

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10].[OH-]

OrbPairId : 3331, Prediction : 16.154911

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1.[OH-:10].[OH-]

OrbPairId : 7712577, Prediction : 16.401975

OPReactantPairId: 2294, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2287, Prediction : 15.046144

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)Cl)O

OrbPairId : 3338296, Prediction : 16.436642

OPReactantPairId: 3363, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:20]=[O:21].CC=O.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 3117, Prediction : 11.314469

Neg data

[H:20][CH2:21][CH:22]=[O:23].CC=O.[CH2-:10]C#N.[CH2-]C#N

OrbPairId : 6096635, Prediction : 11.555899

OPReactantPairId: 1611, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[NH:10]CC.CCNCC.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 760, Prediction : 9.239977

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH:10]CC.CCNCC.CC=[N+](C)C

OrbPairId : 437047, Prediction : 12.630369

OPReactantPairId: 2836, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21](C)(CC)C#N.CCC(C)C#N.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 2107, Prediction : 18.496441

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 4132631, Prediction : 19.715038

OPReactantPairId: 3213, ReactionConditionsId: 2

NumPos: 3, numNeg: 3

Pos data

C[C+:20]=O.C[C+]=O.CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br

OrbPairId : 2944, Prediction : 25.572361

C[C+:20]=O.C[C+]=O.CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br

OrbPairId : 2940, Prediction : 26.043619

C[C+:20]=O.C[C+]=O.CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br

OrbPairId : 2936, Prediction : 20.164983

Neg data

C[C+:20]=O.C[C+]=O.COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br

OrbPairId : 5443800, Prediction : 20.657943

C[C+:20]=O.C[C+]=O.COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br

OrbPairId : 5390005, Prediction : 20.794708

C[C+:20]=O.C[C+]=O.COc1cc[cH:10][cH:11][c:12]1[Br:13].COc1ccccc1Br

OrbPairId : 5358642, Prediction : 20.927317

OPReactantPairId: 3635, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3416, Prediction : 13.416333

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.[OH-:10].[OH-]

OrbPairId : 7137726, Prediction : 15.292581

OPReactantPairId: 1743, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br

OrbPairId : 2794, Prediction : 15.666518

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br

OrbPairId : 2798, Prediction : 15.342436

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]([cH:11][cH:10]1)[Br:13].c1ccc(cc1)Br

OrbPairId : 8886090, Prediction : 16.559174

OPReactantPairId: 2920, ReactionConditionsId: 3

NumPos: 1, numNeg: 89

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 2199, Prediction : -16.940338

Neg data

[H:10][O:11]C(=O)CCCCN.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6293159, Prediction : -13.694044

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257299, Prediction : -14.681076

[H:10][NH:11]CCC[CH2:23][C:22](=O)[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257205, Prediction : -16.865627

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])[OH:12].C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6186046, Prediction : -14.662120

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6167493, Prediction : -16.334182

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6166686, Prediction : -14.101026

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166321, Prediction : 2.015396

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166234, Prediction : -11.688474

[H:20][CH:21](CCCN)[C:22](=[O:23])[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6166138, Prediction : -14.952907

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6165915, Prediction : -6.597547

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257996, Prediction : -8.574483

[H:10][NH:11]CCCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257898, Prediction : -10.981591

[H:20][CH:21](CCCN)[C:22](=[O:23])O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257783, Prediction : -16.832420

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6115255, Prediction : -12.031493

[H:20][O:21]C(=[O:10])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6099056, Prediction : -6.303783

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6097899, Prediction : -16.863581

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O

OrbPairId : 6097346, Prediction : 0.689820

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O

OrbPairId : 6097225, Prediction : -14.032714

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=[O:10])O

OrbPairId : 6097025, Prediction : -8.353944

[H:20][O:21][C:22](=[O:10])[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6096939, Prediction : -11.843983

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6082300, Prediction : -15.572551

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081905, Prediction : -4.604965

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081801, Prediction : -15.794516

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=[O:10])O

OrbPairId : 6081527, Prediction : -12.183857

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5934771, Prediction : -11.017732

[H:20][CH:21](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5934687, Prediction : -13.394220

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5934616, Prediction : -6.650732

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933978, Prediction : -14.010067

[H:21][O:20]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933903, Prediction : -15.033075

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5933833, Prediction : -4.836574

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 5933767, Prediction : -6.738646

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933561, Prediction : -11.433197

[H:20][CH:21](CCC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933464, Prediction : -13.735977

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933367, Prediction : 9.520268

[H:20][O:21][C:22](=[O:23])CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933272, Prediction : 7.740748

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933191, Prediction : -3.654461

[H:20][CH:21](CCC[NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933098, Prediction : -5.857239

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5932868, Prediction : 1.193873

[H:20][O:21][C:22](=O)[CH2:23]CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5932788, Prediction : -0.882664

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)[CH2:20][C:21](=O)O

OrbPairId : 5932093, Prediction : -14.500217

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 5932020, Prediction : -15.820649

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 5931770, Prediction : -11.859531

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CC[NH2:10])[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 5931694, Prediction : -14.090700

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5931392, Prediction : -14.783577

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5930816, Prediction : -10.992672

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5929471, Prediction : -16.393538

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5928639, Prediction : -13.551200

[H:20][CH:21]([CH2:22][CH2:23]C[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5928546, Prediction : -15.896647

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5923859, Prediction : -8.454548

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5922345, Prediction : -14.196211

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921480, Prediction : -11.395546

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13](CCN)[CH2:12][C:11](=[O:10])O

OrbPairId : 5965151, Prediction : -8.321737

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13](CCN)[CH2:12][C:11](=[O:10])O

OrbPairId : 5964841, Prediction : -15.175627

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5901646, Prediction : -15.752468

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5901134, Prediction : -5.187987

[H:20][O:21][C:22](=[O:23])CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5901032, Prediction : -7.520328

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900940, Prediction : -16.071953

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900599, Prediction : -13.002974

[H:20][O:21][C:22](=O)[CH2:23]CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5900504, Prediction : -15.133376

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854940, Prediction : -16.288694

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854843, Prediction : -14.069999

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4854188, Prediction : -11.834325

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853822, Prediction : 2.031564

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853692, Prediction : -11.831288

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853451, Prediction : -7.954110

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4836930, Prediction : -15.352460

C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4810048, Prediction : -12.773507

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4809954, Prediction : -15.279749

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800400, Prediction : -14.438473

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800280, Prediction : -13.317259

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799713, Prediction : -15.234416

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4799595, Prediction : -11.246283

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799233, Prediction : -1.362977

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799105, Prediction : -12.715681

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4798879, Prediction : -9.374796

[H:20][CH:21](CCCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772462, Prediction : -16.663597

[H:20][NH:21]CCCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772333, Prediction : -15.789230

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4771612, Prediction : -13.858396

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771182, Prediction : -4.052241

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771026, Prediction : -14.586540

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4770757, Prediction : -11.707493

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4826314, Prediction : -16.937389

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4826214, Prediction : -13.690350

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4825599, Prediction : -12.401187

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825278, Prediction : 3.745115

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825147, Prediction : -10.629306

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4824913, Prediction : -5.302068

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741179, Prediction : -8.390664

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4740797, Prediction : -15.241189

OPReactantPairId: 2561, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH2:10]=[CH:11][N:12]1CCCCC1.C=CN1CCCCC1

OrbPairId : 1802, Prediction : 10.616370

Neg data

C[CH2:20][Br:21].CCBr.C=C[N:10]1CCCCC1.C=CN1CCCCC1

OrbPairId : 3160725, Prediction : 11.481558

OPReactantPairId: 3261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 2996, Prediction : 17.516475

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2C#N.c1ccc2c(c1)cccc2C#N

OrbPairId : 5642408, Prediction : 18.706222

OPReactantPairId: 1741, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

CCC=C[CH+:20]C.CCC=C[CH+]C.CC[OH:10].CCO

OrbPairId : 899, Prediction : 15.941929

[H:20][CH2:21][CH+:22]C=CCC.CCC=C[CH+]C.CC[OH:10].CCO

OrbPairId : 897, Prediction : 11.270349

Neg data

CC[CH:11]=[CH:10][CH+:20]C.CCC=C[CH+]C.CCO.CCO

OrbPairId : 745372, Prediction : 11.511648

[H:20][C:21](=CCC)[CH+:22]C.CCC=C[CH+]C.CC[OH:10].CCO

OrbPairId : 650296, Prediction : 13.417167

OPReactantPairId: 2648, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:20]([C:21]#N)([O-:10])OC.CC(C#N)([O-])OC

OrbPairId : 1895, Prediction : 22.255468

Neg data

C[C:20](C#N)([O-:10])[O:21]C.CC(C#N)([O-])OC

OrbPairId : 3367805, Prediction : 25.904067

OPReactantPairId: 2421, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:20](=[O:21])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2314, Prediction : 10.819494

Neg data

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.C[C:11](=[CH2:10])[O-:12].CC(=C)[O-]

OrbPairId : 2503478, Prediction : 12.051930

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][O:21]C.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10].C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 3506, Prediction : 3.049227

Neg data

[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].CO.CO.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 7642067, Prediction : 4.107750

[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10].CO.C1CCC2(C(C1)CCC[NH2+]2)[O-]

OrbPairId : 7381320, Prediction : 3.089189

OPReactantPairId: 3716, ReactionConditionsId: 2

NumPos: 3, numNeg: 1

Pos data

CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3514, Prediction : 13.854513

CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3515, Prediction : 16.057625

CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3516, Prediction : 14.861167

Neg data

COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7474938, Prediction : 13.932866

OPReactantPairId: 3230, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1cc[cH:11][cH:10]2.CC(=O)c1cccc2c1cccc2

OrbPairId : 2960, Prediction : 16.834097

Neg data

C[CH+:20]C.C[CH+]C.CC(=O)c1cc[cH:10][c:11]2c1cccc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 6111926, Prediction : 18.031842

C[CH+:20]C.C[CH+]C.CC(=O)c1cccc2c1[cH:10][cH:11]cc2.CC(=O)c1cccc2c1cccc2

OrbPairId : 5742064, Prediction : 17.756306

OPReactantPairId: 3304, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 3047, Prediction : 18.093718

C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 3044, Prediction : 16.563579

Neg data

C[CH+:20]C.C[CH+]C.COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 6270293, Prediction : 17.974137

C[CH+:20]C.C[CH+]C.COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2

OrbPairId : 6119506, Prediction : 16.819662

C[CH+:20]C.C[CH+]C.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 5947602, Prediction : 17.428779

OPReactantPairId: 2714, ReactionConditionsId: 1

NumPos: 1, numNeg: 8

Pos data

[H:20][C:21](CCCC[O-])([CH:22]=[O:23])Br.C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 1970, Prediction : 10.275502

Neg data

[H:20][C:21](CCCC[O-:10])([CH:22]=[O:23])Br.C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3654527, Prediction : 10.355996

[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-:10])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3653292, Prediction : 12.699844

C(CC[O-:10])CC(C=O)Br.C(CC[O-])C[CH:20](C=O)[Br:21].[OH-].[OH-]

OrbPairId : 3653100, Prediction : 12.771225

C(CC[O-:10])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-].[OH-]

OrbPairId : 3653022, Prediction : 12.130853

[H:20][C:21](=O)[CH:22](CCCC[O-])[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3569942, Prediction : 14.082164

[H:20][CH:21](CCC[O-])[CH:22](C=O)[Br:23].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3569775, Prediction : 16.848883

C(CC[O-])C[CH:20](C=O)[Br:21].C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3569699, Prediction : 17.154499

[H:23][CH:22](CCC[O-])[C:21]([H:20])(C=O)Br.C(CC[O-])CC(C=O)Br.[OH-:10].[OH-]

OrbPairId : 3569268, Prediction : 10.625931

OPReactantPairId: 1900, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH:20]=[N+:21](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 2856, Prediction : 15.473909

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC=[N+](C)C.[OH2:10].O

OrbPairId : 1067117, Prediction : 18.070951

OPReactantPairId: 2655, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2307, Prediction : 10.948285

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2306, Prediction : 10.961077

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC[O-:10].CC[O-].CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 3973999, Prediction : 11.593817

OPReactantPairId: 2099, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1288, Prediction : 6.471316

Neg data

C1CCC2(C1)C[CH2:11][CH2:10][CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1626799, Prediction : 7.362639

C1CC[C:11]2(C1)[CH2:10]CC[CH+:20]2.C1CCC2(C1)CCC[CH+]2

OrbPairId : 1597753, Prediction : 8.148529

OPReactantPairId: 1573, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 721, Prediction : 21.369738

Neg data

[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC(C)[CH+]c1ccccc1.[Br-:10].[Br-]

OrbPairId : 931295, Prediction : 23.407883

OPReactantPairId: 1627, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1

OrbPairId : 2853, Prediction : 16.346252

Neg data

C[CH+:20]C.C[CH+]C.CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1

OrbPairId : 642283, Prediction : 17.144784

OPReactantPairId: 1743, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br

OrbPairId : 900, Prediction : 14.719735

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br

OrbPairId : 902, Prediction : 14.382237

Neg data

C[CH+:20]C.C[CH+]C.c1cc[c:12]([cH:11][cH:10]1)[Br:13].c1ccc(cc1)Br

OrbPairId : 815398, Prediction : 15.628208

OPReactantPairId: 2699, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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 : 1954, Prediction : 13.424398

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 : 4042792, Prediction : 13.552265

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 : 4042703, Prediction : 13.675411

OPReactantPairId: 1453, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 584, Prediction : 14.143193

Neg data

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

OrbPairId : 9364, Prediction : 14.364423

OPReactantPairId: 2843, ReactionConditionsId: 7

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2118, Prediction : 20.706702

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 2117, Prediction : 20.710300

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)N(C)C.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CN(C)C(=O)CC(=O)Cc1ccccc1

OrbPairId : 5549722, Prediction : 20.786550

OPReactantPairId: 2474, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 1706, Prediction : 11.368693

Neg data

CC(=O)C.CC(=O)C.[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1.[CH2-]c1ccncc1

OrbPairId : 2738908, Prediction : 12.895907

[H:20][CH2:21][C:22](=[O:23])C.CC(=O)C.[CH2-:10]c1ccncc1.[CH2-]c1ccncc1

OrbPairId : 2735645, Prediction : 11.641228

OPReactantPairId: 2924, ReactionConditionsId: 3

NumPos: 1, numNeg: 87

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 2202, Prediction : -16.948306

Neg data

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045502, Prediction : -8.579539

[H:10][NH:11]CCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6045407, Prediction : -11.272893

[H:20][CH:21](CCN)[C:22](=[O:23])O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045307, Prediction : -16.832727

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6044956, Prediction : -14.685425

[H:10][O:11]C(=O)CCCN.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6016118, Prediction : -13.685976

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974668, Prediction : -14.013400

[H:21][O:20]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5974593, Prediction : -16.186705

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5974526, Prediction : -4.841221

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5974461, Prediction : -7.250244

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974254, Prediction : -11.426563

[H:20][CH:21](CC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5974172, Prediction : -14.028319

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974082, Prediction : 9.516027

[H:20][O:21][C:22](=[O:23])CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973993, Prediction : 7.297265

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973901, Prediction : -3.647937

[H:20][CH:21](CC[NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973810, Prediction : -6.295868

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973522, Prediction : 1.188547

[H:20][O:21][C:22](=O)[CH2:23]CC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973436, Prediction : -1.184072

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C([CH2:20][C:21](=O)O)CN

OrbPairId : 5972723, Prediction : -14.378809

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 5972416, Prediction : -11.927100

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5972340, Prediction : -14.640235

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5972087, Prediction : -16.363392

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5971778, Prediction : -12.905289

[H:20][CH:21]([CH2:22][CH2:23][NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5971693, Prediction : -15.126769

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5966935, Prediction : -8.475241

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5965527, Prediction : -14.214414

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964726, Prediction : -11.413838

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5948807, Prediction : -15.754614

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948346, Prediction : -5.192095

[H:20][O:21][C:22](=[O:23])CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948263, Prediction : -7.851159

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948180, Prediction : -16.069163

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5947860, Prediction : -13.006711

[H:20][O:21][C:22](=O)[CH2:23]C[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5947763, Prediction : -15.584211

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])[OH:12])CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5893207, Prediction : -14.651546

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5976379, Prediction : -6.653628

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5976041, Prediction : -11.012301

[H:20][CH:21](CC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5975973, Prediction : -13.858619

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975551, Prediction : -14.783018

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975025, Prediction : -11.006583

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5880279, Prediction : -16.320676

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5878046, Prediction : -14.090161

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877745, Prediction : 2.025164

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877665, Prediction : -11.668431

[H:20][CH:21](CCN)[C:22](=[O:23])[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5877586, Prediction : -14.932648

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877392, Prediction : -6.589738

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5834462, Prediction : -12.023081

[H:20][O:21]C(=[O:10])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5823986, Prediction : -6.293974

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5821939, Prediction : -16.852851

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN

OrbPairId : 5821489, Prediction : 0.699221

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN

OrbPairId : 5821385, Prediction : -14.013622

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=[O:10])O)CN

OrbPairId : 5821214, Prediction : -8.346174

[H:20][O:21][C:22](=[O:10])[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5821128, Prediction : -11.836036

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5807795, Prediction : -15.563136

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807552, Prediction : -4.598233

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807458, Prediction : -15.781754

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=[O:10])O)CN

OrbPairId : 5807222, Prediction : -12.177520

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13]([CH2:12][C:11](=[O:10])O)CN

OrbPairId : 5706779, Prediction : -8.280858

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:13]([CH2:12][C:11](=[O:10])O)CN

OrbPairId : 5706487, Prediction : -15.139765

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4815051, Prediction : -14.052522

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4814725, Prediction : -16.267057

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4813078, Prediction : -11.816134

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4733067, Prediction : -13.841797

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732693, Prediction : -4.038223

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732548, Prediction : -14.569003

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732274, Prediction : -11.694546

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703953, Prediction : -8.375961

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703609, Prediction : -15.227548

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812704, Prediction : 2.046516

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812574, Prediction : -11.808439

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812352, Prediction : -7.940577

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4798826, Prediction : -15.352460

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787787, Prediction : -13.670220

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787507, Prediction : -16.913166

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4786070, Prediction : -12.381574

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785756, Prediction : 3.761629

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785651, Prediction : -10.603446

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785433, Prediction : -5.287510

C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772179, Prediction : -12.773507

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772087, Prediction : -15.279749

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762312, Prediction : -13.305690

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762035, Prediction : -14.422258

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760684, Prediction : -15.217704

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4760591, Prediction : -11.230190

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760265, Prediction : -1.349367

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760140, Prediction : -12.698242

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4759929, Prediction : -9.362235

[H:20][NH:21]CCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4735289, Prediction : -15.776666

[H:20][CH:21](CCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4734935, Prediction : -16.647263

OPReactantPairId: 1410, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[NH2:10].CCN.C[CH:20]=[N+:21](C)C.CC=[N+](C)C

OrbPairId : 540, Prediction : 7.923501

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH2:10].CCN.CC=[N+](C)C

OrbPairId : 39462, Prediction : 11.496942

OPReactantPairId: 1841, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:13]1[cH:12][cH:11][cH:10]cc1.C=CCc1ccccc1

OrbPairId : 1005, Prediction : 13.883291

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.C=CC[c:11]1[cH:10]cccc1.C=CCc1ccccc1

OrbPairId : 1008, Prediction : 13.465946

Neg data

C[CH+:20]Cc1ccccc1.C[CH+]Cc1ccccc1.[CH2:10]=[CH:11]Cc1ccccc1.C=CCc1ccccc1

OrbPairId : 1263777, Prediction : 14.587963

OPReactantPairId: 3387, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3142, Prediction : 8.147053

Neg data

[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N.CC[O-:10].CC[O-]

OrbPairId : 6269816, Prediction : 10.704217

OPReactantPairId: 3071, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H-].[H-:10].[H:20][C:21](C)(CC)C#N.CCC(C)C#N

OrbPairId : 2590, Prediction : 15.627596

Neg data

[H-].[H-:10].[H:20][C:21](C)(CC)[C:22]#[N:23].CCC(C)C#N

OrbPairId : 4713448, Prediction : 17.231506

OPReactantPairId: 1574, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data

C[CH+:20]C.C[CH+]C.c1ccc(cc1)[NH2:10].c1ccc(cc1)N

OrbPairId : 723, Prediction : 15.031475

Neg data

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N

OrbPairId : 563693, Prediction : 16.387222

C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N

OrbPairId : 371004, Prediction : 15.814909

C[CH+:20]C.C[CH+]C.c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N

OrbPairId : 362285, Prediction : 16.969417

C[CH+:20]C.C[CH+]C.[cH:12]1[cH:13]cc([cH:10][cH:11]1)N.c1ccc(cc1)N

OrbPairId : 283956, Prediction : 15.039879

OPReactantPairId: 2567, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 1811, Prediction : 14.607108

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

OrbPairId : 1810, Prediction : 17.546432

Neg data

[CH:23]1=[CH:22][C:21]#[C:20]N=C1.C1=CC#CN=C1.[NH2-:10].[NH2-]

OrbPairId : 3222642, Prediction : 16.217031

OPReactantPairId: 2331, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 1543, Prediction : 6.309607

Neg data

c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2608346, Prediction : 8.211059

c1ccc(cc1)[NH2:10].c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2595332, Prediction : 7.124640

c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2427789, Prediction : 6.375664

c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.c1ccc(cc1)[N+:21]#[N:20].c1ccc(cc1)[N+]#N

OrbPairId : 2269957, Prediction : 8.157340

OPReactantPairId: 1394, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1

OrbPairId : 2776, Prediction : 16.793788

Neg data

C[CH+:20]C.C[CH+]C.CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1

OrbPairId : 278094, Prediction : 17.008956

OPReactantPairId: 1534, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CCO.CC(C)[CH+:20]c1ccccc1.CC(C)[CH+]c1ccccc1

OrbPairId : 679, Prediction : 16.827612

Neg data

[H:20][C:21](C)(C)[CH+:22]c1ccccc1.CC[OH:10].CCO.CC(C)[CH+]c1ccccc1

OrbPairId : 183353, Prediction : 17.612951

OPReactantPairId: 3549, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

CCO[C:11](=[CH:10]C(=O)C)[O-:12].CCOC(=CC(=O)C)[O-].C1C[CH:20]=[CH:21][C:22](=[O:23])C1.C1CC=CC(=O)C1

OrbPairId : 3316, Prediction : 8.110711

Neg data

CCO[C:20](=[CH:21][C:22](=[O:23])C)[O-:10].CCOC(=CC(=O)C)[O-].C1CC=CC(=O)C1.C1CC=CC(=O)C1

OrbPairId : 7312539, Prediction : 8.741972

CCO[C:20](=[CH:21]C(=O)C)[O-:10].CCOC(=CC(=O)C)[O-].C1CC=CC(=O)C1.C1CC=CC(=O)C1

OrbPairId : 7311630, Prediction : 8.448666

CC[O:21][C:20](=CC(=O)C)[O-:10].CCOC(=CC(=O)C)[O-].C1CC=CC(=O)C1.C1CC=CC(=O)C1

OrbPairId : 7311405, Prediction : 9.105515

OPReactantPairId: 2390, ReactionConditionsId: 3

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 1611, Prediction : 16.058278

Neg data

[H:20][CH:21](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357741, Prediction : 24.212396

[H:20][CH2:21]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357666, Prediction : 21.104992

[H:21][CH:20](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357461, Prediction : 20.424211

[H:20][CH2:21][CH2:22][Br:23].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357377, Prediction : 23.540288

C[CH2:20][Br:21].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357290, Prediction : 27.307624

[CH3:21][CH2:20]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357220, Prediction : 21.814336

[H:23][CH2:22][CH:21]([H:20])Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357133, Prediction : 20.171738

[H:21][CH2:20]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357050, Prediction : 17.168873

[CH3:20][CH2:21]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2356866, Prediction : 18.931612

OPReactantPairId: 2904, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[N:10](C)c1ccccc1.CN(C)c1ccccc1.[CH3:20][I:21].CI

OrbPairId : 2181, Prediction : 13.448233

Neg data

CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[CH3:20][I:21].CI

OrbPairId : 4237583, Prediction : 14.349104

OPReactantPairId: 2911, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC=CC1CCCC(C1[NH2:10])C.CC=CC1CCCC(C1N)C.[CH3:20][I:21].CI

OrbPairId : 2190, Prediction : 13.882831

Neg data

C[CH:10]=[CH:11]C1CCCC(C1N)C.CC=CC1CCCC(C1N)C.[CH3:20][I:21].CI

OrbPairId : 4130395, Prediction : 14.624979

OPReactantPairId: 3187, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

C[CH+:20]C.C[CH+]C.CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2846, Prediction : 15.861117

C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 2843, Prediction : 13.942629

Neg data

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5387583, Prediction : 15.598597

C[CH+:20]C.C[CH+]C.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-]

OrbPairId : 5321487, Prediction : 16.703868

OPReactantPairId: 3173, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

CC[C+:20]=O.CC[C+]=O.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2760, Prediction : 24.019271

Neg data

CC[C+:20]=O.CC[C+]=O.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 5017780, Prediction : 24.173997

OPReactantPairId: 2526, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].CCBr.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2240, Prediction : 21.334439

Neg data

C[CH2:20][Br:21].CCBr.[CH-:10]([C:11]#N)C#N.[CH-](C#N)C#N

OrbPairId : 2866948, Prediction : 23.345551

OPReactantPairId: 3178, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.C[CH+]C.C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1

OrbPairId : 2774, Prediction : 16.134536

C[CH+:20]C.C[CH+]C.C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1

OrbPairId : 2775, Prediction : 15.804492

Neg data

C[CH+:20]C.C[CH+]C.[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1

OrbPairId : 5034500, Prediction : 17.244555