OPReactantPairId: 2284, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 2343, Prediction : 34.670103

Neg data
[H:20][CH:21]1CCCC([CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1479470, Prediction : 36.406706

OPReactantPairId: 1759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1773, Prediction : 13.261591

Neg data
c1ccc(c(c1)N)Br.[CH:11]1=[CH:10]C(=C(C=C1)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 304084, Prediction : 16.080554

OPReactantPairId: 2479, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2558, Prediction : 4.884595

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1893726, Prediction : 12.583250
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1893687, Prediction : 10.161524
CCN.CCN.C[CH:10]([C:20](=[O:21])C)[Br:11].CC(C(=O)C)Br

OrbPairId : 1849026, Prediction : 5.189451

OPReactantPairId: 3711, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 4343, Prediction : 27.359997

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.[OH-:10].[OH-]

OrbPairId : 5205930, Prediction : 27.686776

OPReactantPairId: 3623, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4242, Prediction : 21.983575

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

OrbPairId : 4968339, Prediction : 23.759651

OPReactantPairId: 3091, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C)[CH+:22]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3371, Prediction : 18.511502

Neg data
CC[CH+:20]OC.CC[CH+]OC.CC(C[O:10]C)Br.CC(COC)Br

OrbPairId : 3451129, Prediction : 19.335123

OPReactantPairId: 2741, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 2847, Prediction : 21.434756

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2770033, Prediction : 24.314488

OPReactantPairId: 2741, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC[CH2:20][Br:21].CCCBr.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O.C1=CC2=C(C=C1)C(=O)[N-]C2=O

OrbPairId : 3453, Prediction : 19.213096

Neg data
[H:20][CH:21](C)[CH2:22][Br:23].CCCBr.c1ccc2c(c1)C(=O)[N-]C2=O.C1=CC2=C(C=C1)C(=O)[N-:10]C2=O

OrbPairId : 2756015, Prediction : 21.438692

OPReactantPairId: 2479, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3298, Prediction : 3.627157

Neg data
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC[NH2:10].CCN.CC(C(=O)C)Br

OrbPairId : 1887065, Prediction : 10.870061
CC[NH2:10].CCN.CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br

OrbPairId : 1887025, Prediction : 8.400409
CCN.CCN.C[CH:10]([C:20](=[O:21])C)[Br:11].CC(C(=O)C)Br

OrbPairId : 1844333, Prediction : 3.814320

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4178, Prediction : 12.524598

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

OrbPairId : 4826793, Prediction : 14.341511

OPReactantPairId: 3577, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C1CC[CH:20](C(C1)Br)[Br:21].C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4191, Prediction : 20.819915
[H:20][C:21]1(CCCC[CH:22]1[Br:23])Br.C1CCC(C(C1)Br)Br.[OH-:10].[OH-]

OrbPairId : 4192, Prediction : 22.527047

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

OrbPairId : 4864314, Prediction : 24.295848

OPReactantPairId: 3071, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3264, Prediction : 9.421436

Neg data
CC(C)[CH+:20][CH2:11][CH:10](C(C)C)Cl.CC(C)[CH+]CC(C(C)C)Cl

OrbPairId : 3373000, Prediction : 9.444759

OPReactantPairId: 2778, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2886, Prediction : 21.087391

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

OrbPairId : 2713019, Prediction : 23.734093

OPReactantPairId: 2334, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 2397, Prediction : 21.126070

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 1717642, Prediction : 21.499232

OPReactantPairId: 3116, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3475, Prediction : 36.903804

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)NC)CC1=CC=CC=C1.CNC(=O)C=C(Cc1ccccc1)O

OrbPairId : 3467758, Prediction : 40.786228

OPReactantPairId: 2334, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCC1([CH:20]([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 4170, Prediction : 18.543808

Neg data
CC[C:20]1(C([O:21]1)C)C.CCC1(C(O1)C)C.CC[O-:10].CC[O-]

OrbPairId : 1713384, Prediction : 18.917171

OPReactantPairId: 2350, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3415, Prediction : 15.565046

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

OrbPairId : 1687535, Prediction : 19.728364
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686728, Prediction : 26.069410
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 22.834081

OPReactantPairId: 2350, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 2414, Prediction : 18.320145

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

OrbPairId : 1683780, Prediction : 22.154835
[H:20][C:21](C)([C:22](=[O:23])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1683024, Prediction : 28.697716
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 25.813568

OPReactantPairId: 2391, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2463, Prediction : 25.357452

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

OrbPairId : 1756760, Prediction : 25.955654

OPReactantPairId: 2391, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3384, Prediction : 22.607825

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

OrbPairId : 1755409, Prediction : 23.497029

OPReactantPairId: 1644, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1645, Prediction : 17.193187

Neg data
[H:20][O+:21]=C(C)NCC.CC[NH:10]CC.CCNCC.CCNC(=[OH+])C

OrbPairId : 238418, Prediction : 17.485298

OPReactantPairId: 2212, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2313, Prediction : 20.227770

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

OrbPairId : 1273810, Prediction : 24.195209

OPReactantPairId: 1486, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)C[CH2:20][OH2+:21].CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 1476, Prediction : 32.820529

Neg data
[H:20][OH+:21]CCC(C)C.CC(C)CC[OH2+].[Br-:10].[Br-]

OrbPairId : 84150, Prediction : 36.351329

OPReactantPairId: 2032, ReactionConditionsId: 8

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][CH2:21][CH:22]=[OH+:23].CC=[OH+].[OH2:10].O

OrbPairId : 2965, Prediction : 23.001857
C[CH:20]=[OH+:21].CC=[OH+].[OH2:10].O

OrbPairId : 2966, Prediction : 25.149795

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

OrbPairId : 942230, Prediction : 25.434261

OPReactantPairId: 3083, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3329, Prediction : -2.215305

Neg data
C=C[CH+]c1ccccc1.C=C[CH+:20][C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3547044, Prediction : 8.860331
C=C[CH+]c1ccccc1.C=C[CH+:20][C:11]1=[CH:10]C=CC=C1

OrbPairId : 3535978, Prediction : 0.307389
C=C[CH+]c1ccccc1.C=C[CH+:20][C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3522847, Prediction : 1.050170

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3900, Prediction : 1.368148

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

OrbPairId : 4017490, Prediction : 2.571132
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : 3.486611

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 : 14.663574

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

OrbPairId : 2835486, Prediction : 15.171867
[H:20][CH2:21][CH:22](C#N)[Br:23].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835434, Prediction : 22.801102
C[CH:20](C#N)[Br:21].CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835379, Prediction : 26.425009
[H:20][C:21](C)([C:22]#[N:23])Br.CC(C#N)Br.[OH-:10].[OH-]

OrbPairId : 2835147, Prediction : 16.763178

OPReactantPairId: 3800, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 4441, Prediction : -0.047199

Neg data
C1CCC(=O)C(C1)CCC[NH2:10].C1CC[C:20](=[O:21])C(C1)CCCN.C1CCC2(C(C1)CCC[NH2+]2)O.C1CCC2(C(C1)CCC[NH2+]2)O

OrbPairId : 5928959, Prediction : 0.962572

OPReactantPairId: 2858, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2975, Prediction : 27.438134

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

OrbPairId : 2977088, Prediction : 29.429964