OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2558, Prediction : 43.197197

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

OrbPairId : 1893726, Prediction : 48.481019
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1893687, Prediction : 45.911285

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3906, Prediction : 41.447345

Neg data
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053484, Prediction : 46.207213
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 51.915669
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 43.166559

OPReactantPairId: 1835, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1856, Prediction : 40.487613

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

OrbPairId : 614385, Prediction : 40.596781

OPReactantPairId: 2048, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2082, Prediction : 59.254342

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

OrbPairId : 1117404, Prediction : 61.061483

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1596, Prediction : 42.997960

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

OrbPairId : 122475, Prediction : 44.250701

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 60.455430

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3513971, Prediction : 60.986384

OPReactantPairId: 2077, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 3753, Prediction : 57.741145

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

OrbPairId : 1453978, Prediction : 58.976721

OPReactantPairId: 2170, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2215, Prediction : 30.028590

Neg data
CC1=C[N-:10][CH:20](C=C1)[NH2:21].CC1=C[N-]C(C=C1)N

OrbPairId : 1231550, Prediction : 44.812408

OPReactantPairId: 2479, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3298, Prediction : 43.321581

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

OrbPairId : 1887065, Prediction : 48.451268
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1887025, Prediction : 46.084366

OPReactantPairId: 1523, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 1518, Prediction : 37.540858
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : 37.955923

Neg data
[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 115510, Prediction : 41.923572

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 : 45.209672

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

OrbPairId : 3178756, Prediction : 54.465065
[H:20][OH2+:21].C[C:10](=[CH:11]Br)O.CC(=CBr)O.[OH3+]

OrbPairId : 3160339, Prediction : 46.923473

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 : 53.725172

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 : 55.736549

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3415, Prediction : 53.433758

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

OrbPairId : 1687535, Prediction : 57.732791
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686728, Prediction : 64.303447
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 61.635170

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 : 53.721037

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 : 55.733524

OPReactantPairId: 2312, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 2373, Prediction : 60.559860

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 3507404, Prediction : 61.086430

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 53.719183

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

OrbPairId : 1683780, Prediction : 57.823222
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683024, Prediction : 64.517846
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 61.781982

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2304, Prediction : 53.301591

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

OrbPairId : 1566705, Prediction : 53.944909

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 60.802344

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

OrbPairId : 1756760, Prediction : 62.888412

OPReactantPairId: 2391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3384, Prediction : 60.599055

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

OrbPairId : 1755409, Prediction : 62.698517

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 2114, Prediction : 57.816326

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

OrbPairId : 1477321, Prediction : 59.052916

OPReactantPairId: 3774, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][N+:21]1=CC=CC=C1.C1CC[C:11](=[CH:10]C1)[OH:12].C1CCC(=CC1)O.C1=CC=[NH+]C=C1

OrbPairId : 4412, Prediction : 25.456395

Neg data
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CCC(=CC1)[OH:10]

OrbPairId : 5779671, Prediction : 31.123081
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:11](=[CH:10]C1)O

OrbPairId : 5737291, Prediction : 32.626292
c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:21](=[CH:20]C1)O.C1CCC(=CC1)O

OrbPairId : 5730904, Prediction : 25.518462
[H:20][O:21]C1=CCCCC1.c1cc[nH+]cc1.c1cc[nH+]cc1.C1CC[C:10](=[CH:11]C1)O

OrbPairId : 5729018, Prediction : 27.421319

OPReactantPairId: 2517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3349, Prediction : 53.423728

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

OrbPairId : 1968999, Prediction : 54.902618

OPReactantPairId: 1673, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])CCC[C:11](=[CH2:10])[OH:12].CC(=[OH+])CCCC(=C)O

OrbPairId : 1680, Prediction : 48.619702

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

OrbPairId : 297083, Prediction : 48.800060

OPReactantPairId: 1523, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 2274, Prediction : 37.567058
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 2276, Prediction : 37.980462

Neg data
[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 116623, Prediction : 41.936693

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : 52.442500

Neg data
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : 53.466345

OPReactantPairId: 2517, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2604, Prediction : 53.416417

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

OrbPairId : 1974203, Prediction : 54.921730

OPReactantPairId: 2663, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2760, Prediction : 37.945229

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

OrbPairId : 2320849, Prediction : 38.360404

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 : 63.680507

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 : 64.294257

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21][CH:22](CC)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3084, Prediction : 61.158749

Neg data
[H:20][CH:21](C)[CH:22](C)[N+:23](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3100015, Prediction : 61.431577