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 : 5.073181

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

OrbPairId : 766557, Prediction : 6.062781
CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C.CCO.CCO

OrbPairId : 683942, Prediction : 10.047637

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1928, Prediction : 13.163767

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

OrbPairId : 669181, Prediction : 13.283566

OPReactantPairId: 3427, ReactionConditionsId: 2

NumPos: 2, numNeg: 2, Link

Pos data
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:11]1=[CH:10]C=CC=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4032, Prediction : 7.838433
CC[CH+:20]OC1=CC=CC=C1.CC[CH+]OC1=CC=CC=C1.C=CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCOC1=CC=CC=C1

OrbPairId : 4030, Prediction : 7.418592

Neg data
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:11]=[CH:10]COC1=CC=CC=C1

OrbPairId : 4674907, Prediction : 8.960688
CC[CH+]Oc1ccccc1.CC[CH+:20]OC1=CC=CC=C1.C=CCOc1ccccc1.[CH2:10]=[CH:11]COC1=CC=CC=C1

OrbPairId : 4661383, Prediction : 8.507586

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 : 9.646053

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

OrbPairId : 1107550, Prediction : 12.294814

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 : 1.073545

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

OrbPairId : 5082285, Prediction : 1.167350

OPReactantPairId: 1969, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1997, Prediction : 13.242181

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

OrbPairId : 827414, Prediction : 13.332800

OPReactantPairId: 2917, ReactionConditionsId: 7

NumPos: 2, numNeg: 1, Link

Pos data
[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 : 7.286611
[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 : 7.341912

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 : 3174916, Prediction : 7.658102

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3828, Prediction : 8.562811
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr

OrbPairId : 3826, Prediction : 7.732450

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

OrbPairId : 569392, Prediction : 8.444730

OPReactantPairId: 1952, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1979, Prediction : 13.253195

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

OrbPairId : 771921, Prediction : 13.701163

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 : 14.879355

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

OrbPairId : 883591, Prediction : 16.556333

OPReactantPairId: 1484, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].C[C:10](=[CH:11]OC)C.CC(=COC)C.Br

OrbPairId : 1480, Prediction : 0.137176

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

OrbPairId : 33775, Prediction : 2.805690
[H:20][Br:21].C[C:11](=[CH:10]OC)C.CC(=COC)C.Br

OrbPairId : 19553, Prediction : 0.175921

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 : 12.151651
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2390, Prediction : 12.200102

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

OrbPairId : 1644334, Prediction : 12.496577

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 : 12.757559

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

OrbPairId : 5011145, Prediction : 12.999043

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 : 15.909391

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

OrbPairId : 6167, Prediction : 21.244072

OPReactantPairId: 3253, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3690, Prediction : 1.710861
[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)CBr.C1=CC=C(C=C1)CBr.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3689, Prediction : 1.928971

Neg data
c1ccc(cc1)CBr.[CH:11]1=[CH:10]C=C(C=C1)CBr.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3871034, Prediction : 1.838284

OPReactantPairId: 2032, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2065, Prediction : 13.185816

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

OrbPairId : 935014, Prediction : 14.029029

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 : 9.764933
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 : 9.797269

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 : 9.812037

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data
C[CH+:20]C.C[CH+]C.C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1

OrbPairId : 3986, Prediction : 8.741846

Neg data
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1

OrbPairId : 4594596, Prediction : 8.876833
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1

OrbPairId : 4652958, Prediction : 9.608856
C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4531277, Prediction : 9.686558

OPReactantPairId: 1645, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1646, Prediction : 8.468225

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

OrbPairId : 237130, Prediction : 11.143157
CCN.CCN.CC[N:10](CC)[C:20](=[OH+:21])C.CCN(CC)C(=[OH+])C

OrbPairId : 127492, Prediction : 10.047637

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3900, Prediction : 2.011473

Neg data
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4104629, Prediction : 4.682685

OPReactantPairId: 2465, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2543, Prediction : 11.728883

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

OrbPairId : 1947575, Prediction : 13.168334

OPReactantPairId: 1961, ReactionConditionsId: 2

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 : 3633, Prediction : 2.972566

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 : 1333176, Prediction : 3.405431

OPReactantPairId: 1938, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : 4.175813

Neg data
COc1ccc2ccccc2c1.COC1=CC2=C([CH:13]=[CH:12][CH:11]=[CH:10]2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1296906, Prediction : 4.524924
COc1ccc2ccccc2c1.COC1=CC2=C([CH:10]=[CH:11]C=C2)C=C1.[Br:20][Br:21].BrBr

OrbPairId : 1231331, Prediction : 4.639639

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 : -5.632227

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 : 2.735933

OPReactantPairId: 2952, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 10.699578

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 : 3179602, Prediction : 10.923056
CC[CH:20](C)[N+:21](C)(C)C.CCC(C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3179543, Prediction : 12.013021

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 10.994775

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

OrbPairId : 3200251, Prediction : 11.261511
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200136, Prediction : 11.902362