OPReactantPairId: 3121, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
CC([CH2:20][Br:21])[O-:10].CC(CBr)[O-]

OrbPairId : 3482, Prediction : 10.670540

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

OrbPairId : 3562196, Prediction : 10.884954

OPReactantPairId: 2079, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C1CCCCC1CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 3760, Prediction : 16.146806

Neg data
C1CC[C:20](=[OH+:21])C(C1)CCCN.C1CCC(=[OH+])C(C1)CCCN.[OH2:10].O

OrbPairId : 1536728, Prediction : 16.553556

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 : 4.185413

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

OrbPairId : 349461, Prediction : 6.074573
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 349158, Prediction : 6.634112

OPReactantPairId: 2216, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2265, Prediction : 16.099573

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

OrbPairId : 1303837, Prediction : 17.036116

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 : 9.821795

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

OrbPairId : 766557, Prediction : 10.067951
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : 13.242080

OPReactantPairId: 3641, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4262, Prediction : 14.490442

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

OrbPairId : 5179551, Prediction : 14.549576

OPReactantPairId: 2301, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCNC(=CCC[C:20](C)([NH+:21]1CCCC1)[OH:10])[O-].CCNC(=CCCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 2360, Prediction : 8.906871

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CC[CH:10]=[C:11]([NH:12]CC)[O-])O.CCNC(=CCCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 1623942, Prediction : 9.474577

OPReactantPairId: 3251, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3687, Prediction : 6.397405

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4245962, Prediction : 6.675101
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4179117, Prediction : 6.492638

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3297, Prediction : -2.547282

Neg data
C[C:21](=[CH2:20])N1CCCC1.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2751672, Prediction : -2.099807

OPReactantPairId: 3793, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, 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 : 1.856997

Neg data
[H:20][CH2:21][CH2:22][NH+:23](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 5636348, Prediction : 2.562433
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 5635403, Prediction : 7.770359
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5571229, Prediction : 5.606056

OPReactantPairId: 2719, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20]1(OCC(=O)[O:21]1)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2820, Prediction : 7.778943

Neg data
[H:20][CH:21]1[C:22](=[O:23])OC(O1)(C)[O-:10].CC1(OCC(=O)O1)[O-]

OrbPairId : 2726336, Prediction : 8.014686

OPReactantPairId: 1530, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C=CC=[O:10].C=CC=O.Br

OrbPairId : 1526, Prediction : 3.804768

Neg data
[H:20][Br:21].[CH2:11]=[CH:10]C=O.C=CC=O.Br

OrbPairId : 10902, Prediction : 3.979104

OPReactantPairId: 1938, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C2=C(C=CC=C2)C=C1.COC1=CC2=C(C=CC=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 3657, Prediction : 9.214910

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:10]=[CH:11]C=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1234952, Prediction : 9.582655

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 : 4.231903

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

OrbPairId : 1552796, Prediction : 6.122624
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1552538, Prediction : 6.681853

OPReactantPairId: 2635, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O:21]C(=O)C=C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC(=O)O

OrbPairId : 2732, Prediction : -1.522637

Neg data
[H:20][O:21]C(=O)C=C.CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=CC(=O)[OH:10]

OrbPairId : 2568210, Prediction : -0.983692

OPReactantPairId: 3200, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3585, Prediction : 2.625735

Neg data
CC(=[N:10]O)C.CC(=NO)C.C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3713330, Prediction : 4.191607
[H:20][CH2:21][C:22](=[N:23]O)C.CC(=[N:10]O)C.CC(=O)OC(=O)C.CC(=O)OC(=O)C

OrbPairId : 3711968, Prediction : 3.005350

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 1670, Prediction : 11.435557
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 1671, Prediction : 12.951165

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

OrbPairId : 856478, Prediction : 11.728830
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 822788, Prediction : 12.032711

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 : 4.918049

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

OrbPairId : 1536063, Prediction : 8.111024

OPReactantPairId: 1603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1603, Prediction : 8.723939

Neg data
C[CH+:20]C[OH:10].C[CH+]CO

OrbPairId : 31385, Prediction : 9.940639

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 4190, Prediction : 15.396760

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

OrbPairId : 5011145, Prediction : 15.576859

OPReactantPairId: 2133, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 2172, Prediction : 15.456312

Neg data
[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr.[NH2-:10].[NH2-]

OrbPairId : 1128862, Prediction : 16.295099

OPReactantPairId: 1961, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1989, Prediction : 7.275557

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

OrbPairId : 1294620, Prediction : 7.826774

OPReactantPairId: 3299, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.C1=C[CH:10]=[C:11](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3824, Prediction : 12.212648
[CH2+:20]C1=CC=CC=C1.[CH2+]C1=CC=CC=C1.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3822, Prediction : 11.364878

Neg data
[CH2+]c1ccccc1.[CH2+:20]C1=CC=CC=C1.c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr

OrbPairId : 4027687, Prediction : 12.064994

OPReactantPairId: 2559, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCN(CC)C(=CCC[C:20](C)([NH+:21]1CCCC1)[OH:10])[O-].CCN(CC)C(=CCCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 2649, Prediction : 8.915691

Neg data
[H:20][N+:21]1(CCCC1)C(C)(CC[CH:10]=[C:11]([N:12](CC)CC)[O-])O.CCN(CC)C(=CCCC(C)([NH+]1CCCC1)O)[O-]

OrbPairId : 2310450, Prediction : 9.322497

OPReactantPairId: 3591, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4209, Prediction : 13.335213
CC([CH2:20][Br:21])O.CC(CBr)O.[OH-:10].[OH-]

OrbPairId : 4207, Prediction : 15.586878

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

OrbPairId : 5077691, Prediction : 15.076087

OPReactantPairId: 3151, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3521, Prediction : 9.432561

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

OrbPairId : 3636629, Prediction : 9.645879

OPReactantPairId: 2269, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2326, Prediction : 10.492738

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

OrbPairId : 1381875, Prediction : 10.614661

OPReactantPairId: 2983, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3114, Prediction : 16.102647

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

OrbPairId : 3243195, Prediction : 18.131414
C[C:20](=[OH+:21])CBr.CC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3243126, Prediction : 18.579813

OPReactantPairId: 2996, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3130, Prediction : 17.749459

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

OrbPairId : 3399455, Prediction : 17.905175