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 : 3.733626

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 : 9.677009
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 : 10.223364

OPReactantPairId: 2236, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2289, Prediction : 12.720015

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

OrbPairId : 1339423, Prediction : 13.544793

OPReactantPairId: 2595, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2689, Prediction : 27.922607

Neg data
[Li]c1ccccc1.[Li:11][C:10]1=CC=CC=C1.c1ccc(cc1)C(=O)CCC=O.C1=CC=C(C=C1)[C:20](=[O:21])CCC=O

OrbPairId : 2131731, Prediction : 30.283996

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 : -8.868387

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 : -2.229937
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 344278, Prediction : -1.654952

OPReactantPairId: 2313, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3213, Prediction : 25.544023

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

OrbPairId : 3742513, Prediction : 25.549829

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 10, Link

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

OrbPairId : 3906, Prediction : -19.284746

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

OrbPairId : 4053484, Prediction : 7.187298
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053422, Prediction : -10.277025
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053128, Prediction : -17.410395
[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053076, Prediction : -11.742589
[H:20][O:21]N.CC(=[NH+]O)C.CC(=[NH+]O)C.[NH2:10]O

OrbPairId : 4049979, Prediction : -15.142282
[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 7.843375
C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : -12.790814
[H:20][O:21][NH+]=C(C)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049011, Prediction : -12.970880
[H:20][CH2:21][C:22](=[NH+:23][OH:10])C.CC(=[NH+]O)C.NO.NO

OrbPairId : 4031692, Prediction : -9.687046
[H:20][NH:21]O.CC(=[NH+]O)C.CC(=[NH+]O)C.N[OH:10]

OrbPairId : 4054036, Prediction : -17.896183

OPReactantPairId: 1594, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1[CH:20]([OH+:21]1)CCCCCO.C1C([OH+]1)CCCCCO.C1C(O1)CCCCC[OH:10].C1C(O1)CCCCCO

OrbPairId : 1594, Prediction : 9.036907

Neg data
C1[CH:20]([OH+:21]1)CCCCCO.C1C([OH+]1)CCCCCO.C1C([O:10]1)CCCCCO.C1C(O1)CCCCCO

OrbPairId : 840028, Prediction : 9.706526

OPReactantPairId: 2186, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2231, Prediction : 4.382387

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

OrbPairId : 1405379, Prediction : 5.827501

OPReactantPairId: 1529, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][Br:21].COC[CH:11]=[CH2:10].COCC=C.Br

OrbPairId : 1525, Prediction : -0.085390

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

OrbPairId : 36237, Prediction : 0.570247
[H:20][Br:21].C[O:10]CC=C.COCC=C.Br

OrbPairId : 20909, Prediction : 6.040899

OPReactantPairId: 3317, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3897, Prediction : -17.569827

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

OrbPairId : 4016388, Prediction : -17.388651
[H:20][O:21]N.CC(=O)C.CC(=O)C.[NH2:10]O

OrbPairId : 4014153, Prediction : -15.142282

OPReactantPairId: 2033, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][OH2+:21].COC[CH:11]=[CH2:10].COCC=C.[OH3+]

OrbPairId : 2066, Prediction : 4.308968

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

OrbPairId : 945320, Prediction : 7.166175
[H:20][OH2+:21].COC[CH:10]=[CH2:11].COCC=C.[OH3+]

OrbPairId : 957079, Prediction : 4.918664

OPReactantPairId: 2667, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2764, Prediction : 5.949664

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

OrbPairId : 2447223, Prediction : 10.081356

OPReactantPairId: 2066, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=C(C)C1=CC=CC=C1.CC(=[OH+])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 2102, Prediction : 13.253703

Neg data
CC(=[OH+])c1ccccc1.C[C:20](=[OH+:21])C1=CC=CC=C1.[OH2:10].O

OrbPairId : 981801, Prediction : 14.556252

OPReactantPairId: 3331, ReactionConditionsId: 1

NumPos: 1, numNeg: 10, Link

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

OrbPairId : 3915, Prediction : -19.474123

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

OrbPairId : 4068592, Prediction : -17.896183
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067958, Prediction : 6.215862
C[CH:20]=[NH+:21]O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067902, Prediction : -9.300719
[H:20][O:21][NH+]=CC.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067586, Prediction : -17.256971
[H:20][N+:21](=CC)O.CC=[NH+]O.N[OH:10].NO

OrbPairId : 4067535, Prediction : -11.938611
[H:20][CH2:21][CH:22]=[NH+:23][OH:10].CC=[NH+]O.NO.NO

OrbPairId : 4049613, Prediction : -10.600726
[H:20][O:21]N.CC=[NH+]O.CC=[NH+]O.[NH2:10]O

OrbPairId : 4064375, Prediction : -15.142282
[H:20][CH2:21][CH:22]=[NH+:23]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063738, Prediction : 6.859305
C[CH:20]=[NH+:21]O.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063686, Prediction : -11.806122
[H:20][O:21][NH+]=CC.CC=[NH+]O.[NH2:10]O.NO

OrbPairId : 4063396, Prediction : -12.810515

OPReactantPairId: 1492, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CBr.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 1484, Prediction : 28.412024

Neg data
[H:20][CH:21]([CH+:22]C)Br.C[CH+]CBr.[Br-:10].[Br-]

OrbPairId : 25950, Prediction : 29.688315

OPReactantPairId: 1969, ReactionConditionsId: 8

NumPos: 3, numNeg: 1, Link

Pos data
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2981, Prediction : 14.064599
[H:20][CH2:21][C:22](=[OH+:23])CC.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2984, Prediction : 12.041089
CC[C:20](=[OH+:21])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2986, Prediction : 12.565778

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

OrbPairId : 840728, Prediction : 13.834245

OPReactantPairId: 1884, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1909, Prediction : -10.707828

Neg data
CCN.CCN.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 590640, Prediction : -4.915838

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 : 4.095750

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

OrbPairId : 2713019, Prediction : 8.820677

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 : -16.269760

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 : -9.940613
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 1591681, Prediction : -9.346873

OPReactantPairId: 2723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3235, Prediction : -13.982365

Neg data
CCO.CCO.[CH2:11]=[CH:10][C:20](=O)[Cl:21].C=CC(=O)Cl

OrbPairId : 2525954, Prediction : -4.915838

OPReactantPairId: 2028, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[NH+:21]C.CC=[NH+]C.[OH2:10].O

OrbPairId : 3875, Prediction : 5.668448

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

OrbPairId : 926138, Prediction : 6.157134

OPReactantPairId: 1608, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 3993, Prediction : -1.275254

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 425099, Prediction : 2.505994

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 : 26.628717

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 : 3024165, Prediction : 27.643399

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 1489, Prediction : 0.124617

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

OrbPairId : 286648, Prediction : 0.720228
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.Br

OrbPairId : 137197, Prediction : 1.841569
[H:20][Br:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.Br

OrbPairId : 97132, Prediction : 5.001307
[H:20][Br:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 170221, Prediction : 1.299358

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 : 4.375051

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 : 9.139618
[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 : 16.255330
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1686600, Prediction : 11.348886

OPReactantPairId: 3775, ReactionConditionsId: 3

NumPos: 0, numNeg: 10, Link

Pos data

Neg data
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409319, Prediction : -5.495518
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411447, Prediction : -6.895908
[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=CC=NC=[CH:11]1

OrbPairId : 5400928, Prediction : -30.729680
c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1.[CH:10]1=CC=NC=[CH:11]1

OrbPairId : 5403100, Prediction : -30.914232
[H:10][C:11]1=CC=NC=C1.[H:20][O+:21]=C1CCCCC1.c1ccncc1.C1CCC(=[OH+])CC1

OrbPairId : 5607468, Prediction : -35.477177
c1ccncc1.C1CC[C:21](=[OH+:20])CC1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5411792, Prediction : -43.378207
[H:20][CH:21]1CCC(=[OH+])CC1.c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409023, Prediction : -47.859003
[H:10][C:11]1=CC=NC=C1.c1ccncc1.C1CC[C:20](=[OH+:21])CC1.C1CCC(=[OH+])CC1

OrbPairId : 5608618, Prediction : -51.283702
[H:20][CH:21]1CCCCC1=[OH+].c1ccncc1.C1CCC(=[OH+])CC1.[CH:10]1=[CH:11]C=NC=C1

OrbPairId : 5409225, Prediction : -51.390616
[H:20][CH:21]1CCC(=[OH+])CC1.[H:10][C:11]1=CC=NC=C1.c1ccncc1.C1CCC(=[OH+])CC1

OrbPairId : 5607293, Prediction : -55.374395

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 : 1.060887

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 : 6.073989
[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 : 12.594788
CC([C:20](=[O:21])C)Br.CC(C(=O)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1682907, Prediction : 8.136063

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])C)CC.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2867, Prediction : 1.481721
[H:20][C:21]1(CCCC([CH:22]1[Cl:23])CC)C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868, Prediction : 0.621002

Neg data
CCC1CCCC([CH:20]1[Cl:21])C.CCC1CCCC(C1Cl)C.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2868822, Prediction : 3.463558

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 : -13.053590

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

OrbPairId : 5928934, Prediction : -12.521154

OPReactantPairId: 3713, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4345, Prediction : 3.203920

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

OrbPairId : 5221892, Prediction : 4.664020

OPReactantPairId: 2870, ReactionConditionsId: 8

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2992, Prediction : 14.935323

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

OrbPairId : 2959451, Prediction : 15.220337

OPReactantPairId: 2379, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2451, Prediction : 5.439868

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

OrbPairId : 1836977, Prediction : 7.148823

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 9, Link

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

OrbPairId : 3910, Prediction : -16.992512

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

OrbPairId : 4031856, Prediction : -10.257596
[H:20][NH:21]O.CC([NH2+]O)[O-:10].CC([NH2+]O)[O-].NO

OrbPairId : 4031832, Prediction : -11.068413
[H:20][CH2:21][CH:22]([NH2+:23]O)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4031216, Prediction : -16.717527
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030837, Prediction : -7.034727
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4030790, Prediction : -3.287665
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039831, Prediction : -15.959530
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4039804, Prediction : -9.435668
[H:20][O:21]N.CC([NH2+]O)[O-].CC([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4038180, Prediction : -15.142282
[H:20][O:21][NH2+]C(C)[O-].CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4037606, Prediction : -11.456256

OPReactantPairId: 2221, ReactionConditionsId: 1

NumPos: 1, numNeg: 4, Link

Pos data
[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]C1=CC=CC=C1.COC=CC1=CC=CC=C1.[OH3+]

OrbPairId : 2271, Prediction : 3.221430

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

OrbPairId : 1473211, Prediction : 4.988276
[H:20][OH2+:21].COC=Cc1ccccc1.C[O:10]C=CC1=CC=CC=C1.[OH3+]

OrbPairId : 1325015, Prediction : 6.093572
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:13]=[CH:12][C:11]1=[CH:10]C=CC=C1.[OH3+]

OrbPairId : 1377566, Prediction : 5.612853
[H:20][OH2+:21].COC=Cc1ccccc1.CO[CH:10]=[CH:11]C1=CC=CC=C1.[OH3+]

OrbPairId : 1353924, Prediction : 6.251494

OPReactantPairId: 1608, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]CCCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCCC1=CC=CC=C1

OrbPairId : 1608, Prediction : -1.039189

Neg data
C[CH+]CCCCc1ccccc1.C[CH+:20]CCCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 389178, Prediction : 2.766150

OPReactantPairId: 3771, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1=C[C:20]([CH:10]=[CH:11][C-:12]1[N+](=O)[O-])(O)[I:21].C1=CC(C=C[C-]1[N+](=O)[O-])(O)I

OrbPairId : 4409, Prediction : 23.102736

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

OrbPairId : 5460187, Prediction : 26.917469

OPReactantPairId: 3318, ReactionConditionsId: 1

NumPos: 1, numNeg: 13, Link

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

OrbPairId : 3900, Prediction : -17.557937

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

OrbPairId : 4019324, Prediction : -16.435681
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4019301, Prediction : -10.027829
[H:20][O:21]N.CC(C)([NH2+]O)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O

OrbPairId : 4017949, Prediction : -15.142282
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 4017490, Prediction : -11.948532
CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].[NH2:20][OH:21].NO

OrbPairId : 4012937, Prediction : -16.668337
[H:20][O:21]N.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012908, Prediction : -9.608612
[H:20][NH:21]O.CC(C)([NH2+]O)[O-:10].CC(C)([NH2+]O)[O-].NO

OrbPairId : 4012887, Prediction : -10.420138
CC(C)([NH2+:20][OH:21])[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012588, Prediction : -17.224645
[H:20][CH2:21][C:22](C)([NH2+:23]O)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012436, Prediction : -15.312527
CC(C)([NH2+]O)[O-:10].C[C:20](C)([NH2+:21]O)[O-].NO.NO

OrbPairId : 4012365, Prediction : -13.531695
[H:20][O:21][NH2+]C(C)(C)[O-].CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4012030, Prediction : -6.543791
[H:20][O:21][NH2+]C(C)(C)[O-:10].CC(C)([NH2+]O)[O-].NO.NO

OrbPairId : 4012007, Prediction : -16.787744
[H:20][NH+:21](C(C)(C)[O-])O.CC(C)([NH2+]O)[O-:10].NO.NO

OrbPairId : 4011979, Prediction : -2.912621

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 : 3.898755

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 : 6.424459

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, 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 : 3.115024

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 : 2970859, Prediction : 5.096705
CC(C)[CH:20](CC=C(C)C)[Br:21].CC(C)C(CC=C(C)C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 2970819, Prediction : 5.440910

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2484, Prediction : 4.610781

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

OrbPairId : 1737201, Prediction : 8.031056

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH:20]=[NH+:21]C.CC=[NH+]C.[OH2:10].O

OrbPairId : 2061, Prediction : 6.065471

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

OrbPairId : 923137, Prediction : 6.543008

OPReactantPairId: 3324, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
C[CH:20]=[O:21].CC=O.[NH2:10]O.NO

OrbPairId : 3908, Prediction : -17.228223

Neg data
C[CH:20]=[O:21].CC=O.N[OH:10].NO

OrbPairId : 4027879, Prediction : -17.074119
[H:20][O:21]N.CC=O.CC=O.[NH2:10]O

OrbPairId : 4025460, Prediction : -15.142282