OPReactantPairId: 2178, ReactionConditionsId: 6

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.[NH2-:10].[NH2-]

OrbPairId : 2223, Prediction : 6.374498

Neg data
CC(=O)C=C(Cc1ccccc1)O.C[C:22](=[O:23])[CH:21]=[C:20](CC1=CC=CC=C1)O.[NH2-:10].[NH2-]

OrbPairId : 1952059, Prediction : 8.250750

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, 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 : -5.391036

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

OrbPairId : 349158, Prediction : -5.321048

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : -9.304966

Neg data
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4099506, Prediction : -9.174164

OPReactantPairId: 2922, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3052, Prediction : 0.778958

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

OrbPairId : 3439304, Prediction : 1.996719

OPReactantPairId: 2868, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2991, Prediction : 6.799961

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

OrbPairId : 3007252, Prediction : 7.942196
CC([C:20](=[OH+:21])C)Br.CC(C(=[OH+])C)Br.[OH2:10].O

OrbPairId : 3007218, Prediction : 9.685628

OPReactantPairId: 3603, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4222, Prediction : -5.632526

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

OrbPairId : 5082285, Prediction : -5.576926

OPReactantPairId: 3158, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3530, Prediction : -1.166000

Neg data
[H-].[H-:10].[H:20][CH:21](C1=CC=CC=C1)[C:22](=CC(=O)[O-])[OH:23].c1ccc(cc1)CC(=CC(=O)[O-])O

OrbPairId : 3624083, Prediction : -0.938296

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 5.323451
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : 5.374447

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1644334, Prediction : 5.597268

OPReactantPairId: 3064, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3221, Prediction : -3.973561

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

OrbPairId : 3407695, Prediction : -3.863293

OPReactantPairId: 2003, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2035, Prediction : 8.875178

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

OrbPairId : 883591, Prediction : 10.085484

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1800, Prediction : -5.302452

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

OrbPairId : 510040, Prediction : -4.750551

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 : 5.710962

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

OrbPairId : 2967726, Prediction : 6.062879

OPReactantPairId: 3802, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4444, Prediction : -6.201105
CCC(=O)N[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CCC(=O)NC1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 4443, Prediction : -6.767583

Neg data
CCC(=O)Nc1ccccc1.CCC(=O)[NH:10]C1=CC=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 5771647, Prediction : -2.948983

OPReactantPairId: 3021, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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 : 3155, Prediction : -15.365063

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

OrbPairId : 4259263, Prediction : -13.843031
[H:20][O:21]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 4112102, Prediction : -8.418285
[H:20][O:21]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4112011, Prediction : -8.418285
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 : 4107692, Prediction : -12.403990

OPReactantPairId: 2913, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3038, Prediction : 0.803997

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

OrbPairId : 3447025, Prediction : 3.346613

OPReactantPairId: 2394, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 3389, Prediction : -10.835071

Neg data
CCOC1(CC1C)[O-:10].CC[O:21][C:20]1(CC1C)[O-]

OrbPairId : 1791217, Prediction : -10.619470

OPReactantPairId: 2127, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH2:21][C:22](=[O:23])Cl.CC(=O)Cl.[NH2-:10].[NH2-]

OrbPairId : 2166, Prediction : 8.901497

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

OrbPairId : 1076165, Prediction : 9.013080

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2153, Prediction : -0.119213

Neg data
C[NH+:21]=[CH:20]CCO.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 1140771, Prediction : 0.836607

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : -1.059610

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

OrbPairId : 1769206, Prediction : 0.062811

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1646, Prediction : 3.094280

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

OrbPairId : 237130, Prediction : 4.275224

OPReactantPairId: 1690, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1700, Prediction : -6.110998

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

OrbPairId : 203602, Prediction : -5.394706

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 : 1.315591

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

OrbPairId : 236752, Prediction : 2.207538

OPReactantPairId: 2900, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3026, Prediction : 0.174276

Neg data
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.[C-]#CCC[CH2:20][Br:21].[C-]#CCCCBr

OrbPairId : 3156492, Prediction : 2.130964

OPReactantPairId: 2961, ReactionConditionsId: 7

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3094, Prediction : 3.575729

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

OrbPairId : 3243024, Prediction : 3.739460
CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 3242921, Prediction : 3.650618

OPReactantPairId: 1938, ReactionConditionsId: 1

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 : 1966, Prediction : -2.851999

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

OrbPairId : 1231331, Prediction : -2.814992

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3137, Prediction : -12.043344

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

OrbPairId : 5262547, Prediction : -10.016195

OPReactantPairId: 1931, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3630, Prediction : -4.944743

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

OrbPairId : 755202, Prediction : -3.939180
c1cc(c(cc1Br)Br)O.[CH:10]1=[C:11](C=C(C(=C1)O)Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 701367, Prediction : -4.329040

OPReactantPairId: 3372, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]C1=CC=CC=C1.C=CC1=CC=CC=C1.F

OrbPairId : 3960, Prediction : -7.058507

Neg data
[H:20][F:21].C=Cc1ccccc1.C=Cc1ccccc1.[FH:10]

OrbPairId : 4471227, Prediction : -5.629060