OPReactantPairId: 1814, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[C:20]#[NH+:21].CCC#[NH+].CC[OH:10].CCO

OrbPairId : 1833, Prediction : -13.683207

Neg data
[H:20][N+:21]#CCC.CCC#[NH+].CC[OH:10].CCO

OrbPairId : 436118, Prediction : -8.697601

OPReactantPairId: 3315, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CO[C:13]1=[C:12]([CH:11]=[CH:10]C=C1)Br.COC1=C(C=CC=C1)Br

OrbPairId : 3866, Prediction : 3.211428
C[CH+:20]C.C[CH+]C.CO[C:11]1=[CH:10]C=CC=C1Br.COC1=CC=CC=C1Br

OrbPairId : 3867, Prediction : 4.183888

Neg data
C[CH+:20]C.C[CH+]C.COc1ccccc1Br.CO[C:10]1=[C:11](C=CC=C1)Br

OrbPairId : 4032133, Prediction : 3.294361

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 3046, Prediction : 11.957883
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3047, Prediction : 11.160405

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

OrbPairId : 3317818, Prediction : 12.649716
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 3317690, Prediction : 12.996108

OPReactantPairId: 3568, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4182, Prediction : -4.213455

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

OrbPairId : 4947626, Prediction : 0.333635

OPReactantPairId: 2868, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2991, Prediction : 7.769342

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

OrbPairId : 2921732, Prediction : 9.713639

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].[CH:10]#[C:11]C1=CC=CC=C1.C#CC1=CC=CC=C1.[OH3+]

OrbPairId : 2095, Prediction : -7.507133

Neg data
[H:20][OH2+:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.[OH3+]

OrbPairId : 1060319, Prediction : -1.004846

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 : -10.560974
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : -10.224187

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

OrbPairId : 115510, Prediction : -5.322075

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1453, Prediction : -8.503544

Neg data
[H:20][Br:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.Br

OrbPairId : 129231, Prediction : -2.674125

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 : -2.649199

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

OrbPairId : 1519707, Prediction : 0.288241

OPReactantPairId: 3214, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3600, Prediction : -9.441976

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

OrbPairId : 3781471, Prediction : -9.210318

OPReactantPairId: 2022, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3889, Prediction : -0.365833

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

OrbPairId : 991211, Prediction : 2.184756

OPReactantPairId: 3023, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3157, Prediction : -11.694432

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

OrbPairId : 4286910, Prediction : -11.250322
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCCN

OrbPairId : 3537461, Prediction : -11.503015

OPReactantPairId: 2019, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3881, Prediction : -4.501475

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

OrbPairId : 909648, Prediction : 1.597609

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data
[H:20][O+:21]=C1CCCCC1.C1CCC(=[OH+])CC1.C1=CC=[N:10]C=C1.C1=CC=NC=C1

OrbPairId : 4413, Prediction : -5.153305

Neg data
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1

OrbPairId : 5418615, Prediction : -5.119606
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:12]1=[CH:13]C=N[CH:10]=[CH:11]1

OrbPairId : 5416546, Prediction : -2.975886
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : -3.895407

OPReactantPairId: 1591, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1591, Prediction : -1.750045

Neg data
[H:20][O+:21]=CCC.CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 61157, Prediction : -0.161281

OPReactantPairId: 2022, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2055, Prediction : -0.407908

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

OrbPairId : 948470, Prediction : 2.138141

OPReactantPairId: 3761, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1=CC=C(C=C1)CC(=C[C:20](=[O:21])OC(=O)C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4396, Prediction : 8.290714
C1=CC=C(C=C1)CC(=CC(=O)O[C:20](=[O:21])C2=CC=CC=C2)O.C1=CC=C(C=C1)CC(=CC(=O)OC(=O)C2=CC=CC=C2)O.[OH-:10].[OH-]

OrbPairId : 4398, Prediction : 11.049642

Neg data
[H:20][O:21]C(=CC(=O)OC(=O)C1=CC=CC=C1)CC2=CC=CC=C2.c1ccc(cc1)CC(=CC(=O)OC(=O)c2ccccc2)O.[OH-:10].[OH-]

OrbPairId : 6134779, Prediction : 8.693800

OPReactantPairId: 2330, ReactionConditionsId: 6

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 2390, Prediction : 17.453280
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2391, Prediction : 16.709633

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

OrbPairId : 1724074, Prediction : 18.166697
[H:20][CH2:21][C:22]1(CCCC1Br)[Br:23].CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1723969, Prediction : 18.458623

OPReactantPairId: 1828, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1848, Prediction : -3.470244

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

OrbPairId : 477698, Prediction : -3.244073

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 : -0.272449

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

OrbPairId : 1968999, Prediction : 0.158394

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3997, Prediction : -12.505227

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

OrbPairId : 4364708, Prediction : -8.661226
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4302930, Prediction : -7.779025

OPReactantPairId: 2019, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2052, Prediction : -4.608704

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

OrbPairId : 909613, Prediction : 1.585192

OPReactantPairId: 2831, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 2941, Prediction : -1.128785

Neg data
C[CH:22]([C:21]#[N:20])[Br:23].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835486, Prediction : 2.334511
[H:20][CH2:21][CH:22](C#N)[Br:23].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835434, Prediction : 9.995780
C[CH:20](C#N)[Br:21].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835379, Prediction : 12.212183
[H:20][C:21](C)([C:22]#[N:23])Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835147, Prediction : 2.005033

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 : -10.380873
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 2276, Prediction : -10.045894

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

OrbPairId : 116623, Prediction : -5.059146

OPReactantPairId: 2075, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2112, Prediction : -2.717468

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

OrbPairId : 1485159, Prediction : 0.220048

OPReactantPairId: 1695, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[NH+:21]=[CH:20]C.CC[NH+]=CC.C[OH:10].CO

OrbPairId : 1705, Prediction : -10.034912

Neg data
[H:20][N+:21](=CC)CC.CC[NH+]=CC.C[OH:10].CO

OrbPairId : 157256, Prediction : -9.164082

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 : 2.877820

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

OrbPairId : 1974203, Prediction : 2.942526

OPReactantPairId: 3675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4300, Prediction : 3.902183

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

OrbPairId : 5118400, Prediction : 8.519285

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 : 8.975394

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 : 8.999284