OPReactantPairId: 1672, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC=C(C=C1)[NH2:10].C1=CC=C(C=C1)N

OrbPairId : 1679, Prediction : -6.314586

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)N

OrbPairId : 162667, Prediction : -6.140128

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[O-:10].CC[O-].C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I

OrbPairId : 2752, Prediction : -22.584282

Neg data
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2485061, Prediction : -21.118719
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2482640, Prediction : -20.514941

OPReactantPairId: 2490, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2570, Prediction : -11.305571

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

OrbPairId : 2038217, Prediction : -9.299787

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3906, Prediction : -12.782484

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

OrbPairId : 4122252, Prediction : -4.715119
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119318, Prediction : -0.700747
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119272, Prediction : -10.982170
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4119033, Prediction : -12.428954

OPReactantPairId: 3424, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][F:21].[CH2:10]=[CH:11]COC1=CC=CC=C1.C=CCOC1=CC=CC=C1.F

OrbPairId : 4026, Prediction : -13.891176

Neg data
[H:20][F:21].C=CCOc1ccccc1.C=CC[O:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4434255, Prediction : -13.224869
[H:20][F:21].C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1.F

OrbPairId : 4402252, Prediction : -13.447116

OPReactantPairId: 2724, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li]C=[CH:10][Li:11].[Li]C=C[Li].C1[CH2:20][O:21]1.C1CO1

OrbPairId : 2828, Prediction : 3.034398

Neg data
[Li:21][CH:20]=[CH:10][Li:11].[Li]C=C[Li].C1CO1.C1CO1

OrbPairId : 2682552, Prediction : 5.816744

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 : -12.464547

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

OrbPairId : 130434, Prediction : -12.140493

OPReactantPairId: 1887, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1914, Prediction : -9.251364
[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1913, Prediction : -9.218872

Neg data
c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N.[Br:20][Br:21].BrBr

OrbPairId : 1171877, Prediction : -9.062379

OPReactantPairId: 1786, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCC(=O)O[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.CCC(=O)OC1=C(C=CC=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 3619, Prediction : -12.318006

Neg data
CCC(=O)Oc1ccccc1Br.CCC(=O)OC1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 759155, Prediction : -12.299514

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 : -11.362810

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

OrbPairId : 5082285, Prediction : -11.033525

OPReactantPairId: 3370, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCOC1=CC=CC=C1

OrbPairId : 3958, Prediction : -9.472185

Neg data
C[CH+]CCOc1ccccc1.C[CH+:20]CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4408517, Prediction : -7.749227

OPReactantPairId: 2075, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3747, Prediction : -8.710781

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

OrbPairId : 1479164, Prediction : -7.203994

OPReactantPairId: 2044, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].C=CC=[O:10].C=CC=O.[OH3+]

OrbPairId : 2078, Prediction : -10.651545

Neg data
[H:20][OH2+:21].[CH2:11]=[CH:10]C=O.C=CC=O.[OH3+]

OrbPairId : 950966, Prediction : -6.777679
[H:20][OH2+:21].[CH2:10]=[CH:11]C=O.C=CC=O.[OH3+]

OrbPairId : 948375, Prediction : -7.323971

OPReactantPairId: 1530, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1526, Prediction : -15.590167

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

OrbPairId : 10902, Prediction : -13.630236
[H:20][Br:21].[CH2:10]=[CH:11]C=O.C=CC=O.Br

OrbPairId : 6887, Prediction : -14.200341

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1682, Prediction : -9.243789

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

OrbPairId : 139242, Prediction : -5.081771
[H:20][O+:21]=C(C)Cl.CC(=O)[OH:10].CC(=O)O.CC(=[OH+])Cl

OrbPairId : 138907, Prediction : -7.465400

OPReactantPairId: 1684, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3983, Prediction : -9.674909

Neg data
C[CH+]CCc1ccccc1.C[CH+:20]CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 360690, Prediction : -9.447801

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 : -1.689087
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : -1.683228

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

OrbPairId : 1644334, Prediction : -1.404955

OPReactantPairId: 3002, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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 : 3136, Prediction : -21.024616

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

OrbPairId : 4157241, Prediction : -15.275376
[H:20][O:21]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4157156, Prediction : -20.869029
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 : 4153262, Prediction : -17.834041

OPReactantPairId: 3177, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][O:21]CCCCCCBr.C(CCCBr)CCO

OrbPairId : 3556, Prediction : 0.524443

Neg data
[H-].[H-:10].[H:20][CH:21](CCCCO)[CH2:22][Br:23].C(CCCBr)CCO

OrbPairId : 3657283, Prediction : 0.590330

OPReactantPairId: 2981, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3113, Prediction : -8.020976

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

OrbPairId : 3232956, Prediction : -5.577717

OPReactantPairId: 2817, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.COC(=O)C1CC[C:20](=[O:21])CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 2927, Prediction : -2.305156

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CO[C:20](=[O:21])C1CCC(=O)CC1.COC(=O)C1CCC(=O)CC1

OrbPairId : 3352365, Prediction : -0.495177

OPReactantPairId: 3217, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3604, Prediction : -17.304645

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

OrbPairId : 3965022, Prediction : -16.915005
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O

OrbPairId : 3952827, Prediction : -14.787234
C[C:20](=[O:21])OC(=O)C.CC(=O)OC(=O)C.C(C(C=NO)[OH:10])O.C(C(C=NO)O)O

OrbPairId : 3950903, Prediction : -16.325923
[H:20][C:21](CO)([CH:22]=[N:23]O)O.CC(=O)OC(=O)C.CC(=O)OC(=O)C.C(C(C=N[OH:10])O)O

OrbPairId : 3935900, Prediction : -15.759754

OPReactantPairId: 1798, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C1=CC=C(C=C1)[C:20]2=[CH:3][Br+:21]2.C1=CC=C(C=C1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 1816, Prediction : -5.051877

Neg data
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:20]2=[CH:21][Br+]2.[Br-:10].[Br-]

OrbPairId : 362515, Prediction : -3.785868
c1ccc(cc1)C2=C[Br+]2.C1=C[CH:23]=[C:22](C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 361455, Prediction : -4.504321
c1ccc(cc1)C2=C[Br+]2.C1=CC=C(C=C1)[C:21]2=[CH:20][Br+]2.[Br-:10].[Br-]

OrbPairId : 360967, Prediction : -2.168390

OPReactantPairId: 2920, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3050, Prediction : -10.882750

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

OrbPairId : 3810109, Prediction : -2.059890

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -5.945750

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 : -3.976722
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])O.CC(=C)O

OrbPairId : 225394, Prediction : -5.481628

OPReactantPairId: 1538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1534, Prediction : 6.691759

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

OrbPairId : 6167, Prediction : 10.627031

OPReactantPairId: 2399, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.CCOC(=O)CC[C:20](=[O:21])C1=CC=CC=C1.CCOC(=O)CCC(=O)C1=CC=CC=C1

OrbPairId : 2471, Prediction : -0.753955

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CCOC(=O)CCC(=O)c1ccccc1.CCO[C:20](=[O:21])CCC(=O)C1=CC=CC=C1

OrbPairId : 3098287, Prediction : -0.021588

OPReactantPairId: 3491, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=CC=C(C=C2[CH:10]=[CH:11]1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4100, Prediction : -5.641788
C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=C(C=C2C=C1)C#N.C1=CC2=CC=C(C=C2C=C1)C#N

OrbPairId : 4097, Prediction : -5.609502

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2cc(ccc2c1)C#N.C1=CC2=C(C=C1)[CH:10]=[C:11](C=C2)C#N

OrbPairId : 4844540, Prediction : -5.123529

OPReactantPairId: 2463, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10].CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2540, Prediction : -4.468285

Neg data
[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O.CC1CCCCC1(N2CCCC2)O.[OH3+]

OrbPairId : 2167597, Prediction : -4.433669

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].[OH2:10].O

OrbPairId : 2052, Prediction : -9.411841

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].[OH2:10].O

OrbPairId : 903527, Prediction : -5.940478

OPReactantPairId: 2735, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 4160, Prediction : -6.905096
CC[CH:20](C(C)C)[Br:21].CCC(C(C)C)Br.CC[O-:10].CC[O-]

OrbPairId : 4159, Prediction : -8.009317

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

OrbPairId : 2794831, Prediction : -7.075993

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : -1.080636
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : -7.514586

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 5008504, Prediction : -1.365725

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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 : 2937, Prediction : -6.777612

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 : 3218359, Prediction : -6.616202

OPReactantPairId: 1717, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1728, Prediction : -16.108190

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

OrbPairId : 226009, Prediction : -15.050043

OPReactantPairId: 1896, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1922, Prediction : -5.682348

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

OrbPairId : 646078, Prediction : -5.553360

OPReactantPairId: 1941, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CO[C:11]1=[CH:10]C=C2C=CC=CC2=C1Br.COC1=CC=C2C=CC=CC2=C1Br.[Br:20][Br:21].BrBr

OrbPairId : 1968, Prediction : -10.061998

Neg data
COc1ccc2ccccc2c1Br.COC1=C(C2=C([CH:10]=[CH:11]C=C2)C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1296760, Prediction : -9.285291

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC1(CC[CH+:20][C:11]1(C)[CH3:10])C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 1515, Prediction : -22.043640

Neg data
[H:10][CH:11]1CC(C([CH+:20]1)(C)C)(C)C.CC1(CC[CH+]C1(C)C)C

OrbPairId : 166711, Prediction : -14.260518

OPReactantPairId: 3615, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[C-]#CC[CH2:20][Br:21].[C-]#CCCBr.[OH-:10].[OH-]

OrbPairId : 4234, Prediction : -2.212189

Neg data
[H:20][CH:21]([CH2:22][Br:23])C#[C-].[C-]#CCCBr.[OH-:10].[OH-]

OrbPairId : 5107689, Prediction : -1.980763