OPReactantPairId: 2161, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C[O-])[CH2:22][Br:23].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 2204, Prediction : 14.458569

Neg data
C(C[O-])[CH2:20][Br:21].C(C[O-])CBr.[NH2-:10].[NH2-]

OrbPairId : 1138866, Prediction : 20.698188

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC(=O)OC(=O)CC[C:20](=[O:21])Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 2913, Prediction : 3.205205

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

OrbPairId : 3034565, Prediction : 8.084437
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3034207, Prediction : 8.713003

OPReactantPairId: 2818, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
CC[O-:10].CC[O-].CC(=O)[CH2:20][Br:21].CC(=O)CBr

OrbPairId : 2928, Prediction : 2.892555

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

OrbPairId : 2853323, Prediction : 6.441660
CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 2853192, Prediction : 4.225050

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 10, 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 : -26.410761

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 : 2308517, Prediction : -18.734029
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2308357, Prediction : -10.859347
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2308219, Prediction : -19.758704
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308046, Prediction : -13.011526
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2307944, Prediction : -10.640589
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2306891, Prediction : -14.337005
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306736, Prediction : -21.869191
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : -14.093937
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : -22.477848
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : -17.574293

OPReactantPairId: 2321, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 3375, Prediction : -21.425390

Neg data
CCN.CCN.C[N:21]=[CH:20][CH:11]=[CH2:10].CN=CC=C

OrbPairId : 1572571, Prediction : -20.739364
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1563255, Prediction : -17.551480
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520810, Prediction : -11.964319

OPReactantPairId: 1568, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -11.250540

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

OrbPairId : 344593, Prediction : -6.210184
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 344278, Prediction : -5.564193

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 4009, Prediction : 0.850561
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 4011, Prediction : 1.025501

Neg data
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 841633, Prediction : 1.602100

OPReactantPairId: 2465, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3879, Prediction : 6.712339

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

OrbPairId : 1938122, Prediction : 9.397795

OPReactantPairId: 1909, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1935, Prediction : -3.303697

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

OrbPairId : 773740, Prediction : -2.251121

OPReactantPairId: 2321, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data
CC[NH2:10].CCN.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2381, Prediction : -20.495882

Neg data
CCN.CCN.C[N:21]=[CH:20][CH:11]=[CH2:10].CN=CC=C

OrbPairId : 1572399, Prediction : -19.776350
CCN.CCN.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 1562170, Prediction : -16.549017
CC[NH2:10].CCN.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 1520515, Prediction : -10.799885
[H:20][NH:21]CC.CC[NH2:10].CN=CC=C.CN=CC=C

OrbPairId : 1518995, Prediction : -20.425077

OPReactantPairId: 1749, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CCN[C:22](=[OH+:23])[CH:21]=[CH2:20].CCNC(=[OH+])C=C.CC[OH:10].CCO

OrbPairId : 1762, Prediction : 1.569240

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

OrbPairId : 287007, Prediction : 1.930809

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367722, Prediction : -1.625939
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368591, Prediction : -2.875859
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367922, Prediction : -3.872334
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : -6.240339
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5368905, Prediction : -10.747728
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-:10].[OH-]

OrbPairId : 5368285, Prediction : -11.678357
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : -13.017065
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=[CH:10][CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:12].[OH-].[OH-]

OrbPairId : 5657583, Prediction : -25.104837
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5371517, Prediction : -25.646710
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 5365261, Prediction : -27.440553

OPReactantPairId: 2731, ReactionConditionsId: 1

NumPos: 1, numNeg: 10, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 3297, Prediction : -26.077870

Neg data
CC(=C)[N:10]1CCCC1.C[C:21](=[CH2:20])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2694591, Prediction : -24.559877
[H:20][CH:21]1CCCN1C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2693942, Prediction : -25.037537
[H:20][CH2:21]C(=C)N1CCCC1.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2693416, Prediction : -25.833471
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2692796, Prediction : -18.651559
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 2692343, Prediction : -24.785380
[H:20][C:21](=C)C#N.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2692243, Prediction : -23.935899
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2655323, Prediction : -21.508405
CC(=C)N1CCCC1.CC(=C)N1CCCC1.C=C[C:10]#[N:11].[CH2:21]=[CH:20]C#N

OrbPairId : 2589223, Prediction : -25.834485
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:11]=[CH:10]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2559449, Prediction : -25.213437
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2549039, Prediction : -24.693598

OPReactantPairId: 2731, ReactionConditionsId: 3

NumPos: 1, numNeg: 10, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21][C:22]#[N:23].C=CC#N

OrbPairId : 2834, Prediction : -25.273206

Neg data
CC(=C)[N:10]1CCCC1.C[C:21](=[CH2:20])N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2699729, Prediction : -23.548014
[H:20][CH:21]1CCCN1C(=C)C.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2699080, Prediction : -23.962973
[H:20][CH2:21]C(=C)N1CCCC1.CC(=C)[N:10]1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2698571, Prediction : -24.793331
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2697981, Prediction : -17.477830
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.[CH2:20]=[CH:21]C#N.C=CC#N

OrbPairId : 2697526, Prediction : -23.796610
[H:20][C:21](=C)C#N.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C=CC#N

OrbPairId : 2697436, Prediction : -22.914149
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.[CH2:21]=[CH:20]C#N.C=CC#N

OrbPairId : 2660805, Prediction : -20.362099
[H:20][CH:21]1CCC[N:12]1[C:11](=[CH2:10])C.CC(=C)N1CCCC1.C=CC#N.C=CC#N

OrbPairId : 2705064, Prediction : -25.218141
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:11]=[CH:10]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2565610, Prediction : -24.198748
CC(=C)N1CCCC1.CC(=C)N1CCCC1.[CH2:10]=[CH:11]C#N.[CH2:21]=[CH:20]C#N

OrbPairId : 2555228, Prediction : -23.650222

OPReactantPairId: 2260, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2317, Prediction : -9.941447

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

OrbPairId : 1592101, Prediction : -4.690822
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1591681, Prediction : -4.031659

OPReactantPairId: 2418, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[Li:11][C:10]1=CC=CC=C1.[Li]C1=CC=CC=C1.CN(C)[C:20](=[O:21])CC#N.CN(C)C(=O)CC#N

OrbPairId : 2491, Prediction : 8.137296

Neg data
[H:20][CH:21](C#N)C(=O)N(C)C.[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.CN(C)C(=O)CC#N

OrbPairId : 1827670, Prediction : 13.741443

OPReactantPairId: 2653, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br

OrbPairId : 2750, Prediction : 4.998757

Neg data
CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21]

OrbPairId : 3391041, Prediction : 5.400695

OPReactantPairId: 3367, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CC([NH:10]C(CC1=CC=CC=C1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)(O)O.[OH3+]

OrbPairId : 3955, Prediction : 1.025271

Neg data
[H:20][OH2+:21].CC(NC(Cc1ccccc1)C(=O)O)(O)O.CC(NC(CC1=CC=CC=C1)C(=O)O)([OH:10])O.[OH3+]

OrbPairId : 5557447, Prediction : 1.884408

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.C=CCC1=CC=CC=C1

OrbPairId : 1670, Prediction : 0.855327
C[CH+:20]CC1=CC=CC=C1.C[CH+]CC1=CC=CC=C1.C=CC[C:11]1=[CH:10]C=CC=C1.C=CCC1=CC=CC=C1

OrbPairId : 1671, Prediction : 1.034094

Neg data
C[CH+]Cc1ccccc1.C[CH+:20]CC1=CC=CC=C1.C=CCc1ccccc1.[CH2:10]=[CH:11]CC1=CC=CC=C1

OrbPairId : 889975, Prediction : 1.628646

OPReactantPairId: 3759, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][CH:21](C1=CC(=C(C=C1)[N+](=O)[O-])F)[CH:22](C)[Br:23].CC(CC1=CC(=C(C=C1)[N+](=O)[O-])F)Br.[OH-:10].[OH-]

OrbPairId : 4394, Prediction : 11.144508

Neg data
CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.C[CH:20](CC1=CC(=C(C=C1)[N+](=O)[O-])F)[Br:21].[OH-:10].[OH-]

OrbPairId : 5329025, Prediction : 11.725423

OPReactantPairId: 2215, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 3438, Prediction : 17.226922

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4722255, Prediction : 18.977285

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 : 19.659452

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

OrbPairId : 84150, Prediction : 23.116888

OPReactantPairId: 2914, ReactionConditionsId: 7

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3039, Prediction : 7.942448

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

OrbPairId : 3089569, Prediction : 15.147605
CC(C)[N-]C(C)C.CC(C)[N-]C(C)C.C(C[O-:10])[CH2:20][Br:21].C(C[O-])CBr

OrbPairId : 3034662, Prediction : 9.050623

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 : 0.273815

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

OrbPairId : 244628, Prediction : 2.857972

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 : 6.865606

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

OrbPairId : 1940220, Prediction : 9.561499

OPReactantPairId: 2617, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 2711, Prediction : -16.515243

Neg data
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2328794, Prediction : -13.870118
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2278101, Prediction : -13.156633

OPReactantPairId: 2215, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
CC(C)[C:20](=[O:21])CC1=CC=CC=C1.CC(C)C(=O)CC1=CC=CC=C1.CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12].CC(C)C(=CC1=CC=CC=C1)[O-]

OrbPairId : 2266, Prediction : 19.273535

Neg data
[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])C(C)C.CC(C)C(=O)Cc1ccccc1.CC(C)C(=Cc1ccccc1)[O-].CC(C)[C:11](=[CH:10]C1=CC=CC=C1)[O-:12]

OrbPairId : 4661237, Prediction : 21.060388

OPReactantPairId: 2617, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[N:23]=[CH:22][CH:21]=[CH2:20].CN=CC=C

OrbPairId : 3457, Prediction : -17.553741

Neg data
CC(=C)N1CCCC1.CC(=C)N1CCCC1.CN=C[CH:10]=[CH2:11].C[N:21]=[CH:20]C=C

OrbPairId : 2553893, Prediction : -17.551480
CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2331173, Prediction : -14.930364
C[C:11](=[CH2:10])N1CCCC1.CC(=C)N1CCCC1.C[N:21]=[CH:20]C=C.CN=CC=C

OrbPairId : 2279360, Prediction : -14.257558

OPReactantPairId: 2168, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data
CC1=C[N:21]=[CH:20]C=C1.CC1=CN=CC=C1.[NH2-:10].[NH2-]

OrbPairId : 2212, Prediction : 8.426000
CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : 7.801206

Neg data
[H:20][CH2:21]C1=CN=CC=C1.Cc1cccnc1.[NH2-:10].[NH2-]

OrbPairId : 1309143, Prediction : 8.786260