OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 269, 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 : -68.612214

Neg data
[H:10][C:11]1=C([CH:20]=[CH:21][C:22](=C1)[I:23])[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2473433, Prediction : -62.220540
[H:10][C:11]1=C(C=C[C:21](=[CH:20]1)I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2472449, Prediction : -66.238138
[H:10][C:11]1=C([CH:21]=[CH:20]C(=C1)I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2471865, Prediction : -67.132538
[H:10][C:11]1=C([CH:20]=[CH:21]C(=C1)I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2471606, Prediction : -67.267084
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2464063, Prediction : -65.992254
[H:10][C:11]1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2464029, Prediction : -66.891820
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2463975, Prediction : -63.284785
[H:10][C:11]1=CC(=CC=C1[N+:21](=[O:20])[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463924, Prediction : -64.122658
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2463880, Prediction : -64.867950
[H:10][C:11]1=CC(=CC=C1[N+:21](=O)[O-:20])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463840, Prediction : -65.797039
[H:10][C:11]1=CC(=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463725, Prediction : -64.115164
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2463667, Prediction : -63.817563
[H:10][C:11]1=CC(=CC=C1[N+:20](=[O:21])[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463621, Prediction : -65.428132
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-]

OrbPairId : 2463560, Prediction : -57.912189
[H:10][C:11]1=C[C:22](=[C:21](C=C1[N+](=O)[O-])[H:20])[I:23].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463502, Prediction : -58.484309
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-]

OrbPairId : 2463416, Prediction : -58.170225
[H:10][C:11]1=[C:21]([C:22](=CC=C1[N+](=O)[O-])[I:23])[H:20].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463395, Prediction : -58.885776
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2463242, Prediction : -61.166539
[H:10][C:11]1=C[C:20](=[CH:21]C=C1[N+](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2463043, Prediction : -66.205450
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2456706, Prediction : -41.216594
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=[CH:21][C:20](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2456337, Prediction : -54.030714
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2456282, Prediction : -47.293760
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])[I:10].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2456238, Prediction : -54.716298
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2456198, Prediction : -53.079035
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])[I:10]

OrbPairId : 2456150, Prediction : -55.816418
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2456111, Prediction : -46.090364
[H:20][C:21]1=[C:22](C=CC(=C1)[I:10])[N+:23](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2456069, Prediction : -53.661844
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2455516, Prediction : -45.924355
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])[I:10]

OrbPairId : 2455480, Prediction : -50.330496
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2455133, Prediction : -49.967449
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])[I:10]

OrbPairId : 2455092, Prediction : -54.805961
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10]

OrbPairId : 2454576, Prediction : -56.986524
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2454153, Prediction : -50.311426
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2454113, Prediction : -54.895871
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2453775, Prediction : -47.952935
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453725, Prediction : -52.492049
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453484, Prediction : -57.339249
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453380, Prediction : -55.874665
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])[I:10].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2453336, Prediction : -63.922140
C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453278, Prediction : -61.862870
[H:21][CH:20](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453222, Prediction : -53.914619
[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453175, Prediction : -54.302885
[H:21][CH2:20]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453086, Prediction : -55.928896
[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2453016, Prediction : -63.395643
[H:20][CH2:21]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2452978, Prediction : -63.272175
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2452914, Prediction : -58.177965
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2452864, Prediction : -54.156847
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=[O:20])[O-])[I:10]

OrbPairId : 2452836, Prediction : -55.399588
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2452790, Prediction : -55.667391
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=O)[O-:20])[I:10]

OrbPairId : 2452750, Prediction : -57.082712
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10]

OrbPairId : 2452655, Prediction : -54.700968
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2452598, Prediction : -52.894049
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:20](=[O:21])[O-])[I:10]

OrbPairId : 2452553, Prediction : -54.490159
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2452501, Prediction : -50.909406
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2452435, Prediction : -51.241129
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2452392, Prediction : -52.494374
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2452192, Prediction : -56.270517
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2452117, Prediction : -59.020840
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=[C:22]1[N+:23](=O)[O-])[I:10]

OrbPairId : 2452075, Prediction : -58.479757
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2452022, Prediction : -55.864559
[H:20][C:21]1=[C:22](C=C[C:11](=C1)[I:10])[N+:23](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2451981, Prediction : -56.931087
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:23]=[C:22]1[N+:21](=[O:20])[O-])I

OrbPairId : 2451664, Prediction : -67.571711
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:23]=[C:22]1[N+:21](=[O:20])[O-])[I:10]

OrbPairId : 2451618, Prediction : -68.126081
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2451361, Prediction : -57.359416
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2451045, Prediction : -58.396859
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10]

OrbPairId : 2450625, Prediction : -58.986021
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2450352, Prediction : -58.516057
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2450304, Prediction : -58.035812
CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2449901, Prediction : -57.724581
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449639, Prediction : -59.531977
[H:20][C:21]1=CC(=CC=[C:11]1[I:10])[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2449604, Prediction : -60.941463
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449549, Prediction : -58.985313
[H:20][C:21]1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2449504, Prediction : -60.425019
C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449438, Prediction : -59.122547
[H:21][CH:20](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449373, Prediction : -56.142263
[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449336, Prediction : -56.786249
[H:21][CH2:20]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449249, Prediction : -56.237730
[CH3:20][CH2:21][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449204, Prediction : -66.251127
[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449173, Prediction : -61.985987
[H:20][CH2:21]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2449134, Prediction : -61.353070
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=CC(=CC=[C:21]1[N+](=O)[O-])I

OrbPairId : 2407589, Prediction : -60.498539
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-]

OrbPairId : 2462872, Prediction : -62.960882
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2462821, Prediction : -67.199911
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-]

OrbPairId : 2462768, Prediction : -62.595027
[H:10][C:11]1=CC(=C[C:21](=[C:22]1[N+:23](=O)[O-])[H:20])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2462721, Prediction : -63.316668
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2462373, Prediction : -65.925002
[H:10][C:11]1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2462318, Prediction : -65.524370
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2461906, Prediction : -66.643715
[H:10][C:11]1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2461859, Prediction : -67.028549
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2460965, Prediction : -66.747046
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2460761, Prediction : -66.241589
[H:10][C:11]1=CC(=[C:21](C=C1[N+](=O)[O-])[H:20])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460642, Prediction : -65.691782
[H:10][C:11]1=CC(=C[C:21](=C1[N+](=O)[O-])[H:20])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460557, Prediction : -65.543876
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-]

OrbPairId : 2460484, Prediction : -64.750062
[H:10][C:11]1=[C:21](C(=CC=C1[N+](=O)[O-])I)[H:20].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460437, Prediction : -65.847779
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-]

OrbPairId : 2460379, Prediction : -64.398929
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460332, Prediction : -67.164730
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460242, Prediction : -65.400707
[H:21][CH2:20]C[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460161, Prediction : -61.232582
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460090, Prediction : -67.232861
[H:20][CH2:21]C[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2460054, Prediction : -67.108366
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2457180, Prediction : -51.350803
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2457147, Prediction : -48.694804
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])[I:10]

OrbPairId : 2457106, Prediction : -51.779048
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2457071, Prediction : -47.878134
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])[I:10]

OrbPairId : 2457029, Prediction : -54.868483
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10]

OrbPairId : 2456947, Prediction : -45.067163
CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2456894, Prediction : -40.614244
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])[I:10]

OrbPairId : 2456858, Prediction : -39.669780
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2456816, Prediction : -38.802838
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2456753, Prediction : -39.757734
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=C[CH:10]=[C:11]1[N+](=O)[O-])[I:20]

OrbPairId : 2390214, Prediction : -66.337850
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=C[CH:10]=[C:11]1[N+](=O)[O-])[I:23]

OrbPairId : 2389700, Prediction : -51.907963
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20][CH:10]=[C:11]1[N+](=O)[O-])I

OrbPairId : 2388884, Prediction : -60.672515
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=C[CH:10]=[C:11]1[N+](=O)[O-])I

OrbPairId : 2387996, Prediction : -61.415368
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2387365, Prediction : -58.606186
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:20]

OrbPairId : 2387311, Prediction : -60.277621
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2387245, Prediction : -53.547263
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2387177, Prediction : -55.106534
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2387140, Prediction : -55.633201
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=O)[O-:20])I

OrbPairId : 2387106, Prediction : -58.433508
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2387010, Prediction : -51.901435
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2386966, Prediction : -54.167261
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2386921, Prediction : -50.962675
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2386877, Prediction : -51.641425
[H:20][C:21]1=CC(=[CH:10][CH:11]=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2386835, Prediction : -52.632063
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2386758, Prediction : -52.975944
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:23]

OrbPairId : 2386707, Prediction : -52.498990
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2386512, Prediction : -57.599447
[H:20][C:21]1=CC(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2386468, Prediction : -58.291753
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2386423, Prediction : -60.502466
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2386382, Prediction : -59.826369
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2386343, Prediction : -56.841269
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=[C:20]1[N+:21](=O)[O-])I

OrbPairId : 2386298, Prediction : -50.139286
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=CC(=[CH:11][CH:10]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2386053, Prediction : -57.733655
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=C[CH:23]=[C:22]1[N+:21](=[O:20])[O-])I

OrbPairId : 2386020, Prediction : -67.557046
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2385869, Prediction : -56.831929
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2385608, Prediction : -57.912169
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2385113, Prediction : -58.042509
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2385064, Prediction : -59.040851
CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2384835, Prediction : -57.203494
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384796, Prediction : -58.261345
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384632, Prediction : -60.353642
[H:20][C:21]1=CC(=[CH:10][CH:11]=C1I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2384592, Prediction : -63.273121
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384537, Prediction : -59.785389
[H:20][C:21]1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2384496, Prediction : -63.804168
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:21][CH:20]=C1[N+](=O)[O-])I

OrbPairId : 2375797, Prediction : -60.294757
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=C[CH:10]=[C:11]1[N+:12](=[O:13])[O-])[I:20]

OrbPairId : 2425289, Prediction : -66.598315
C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384444, Prediction : -59.434860
[H:21][CH:20](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384368, Prediction : -55.781566
[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384323, Prediction : -56.938869
[H:21][CH2:20]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384230, Prediction : -55.845298
[CH3:20][CH2:21][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384184, Prediction : -66.730933
[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384151, Prediction : -62.827042
[H:20][CH2:21]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2384114, Prediction : -61.830057
[H:20][C:21]1=[C:22]([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2322329, Prediction : -55.111080
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:12]1=[CH:13][C:20](=[CH:21][CH:10]=[C:11]1[N+](=O)[O-])I

OrbPairId : 2322022, Prediction : -61.061522
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2320240, Prediction : -62.666687
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11][C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2320200, Prediction : -66.107852
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2320126, Prediction : -52.904480
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2320087, Prediction : -55.977040
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2320032, Prediction : -53.117819
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2319987, Prediction : -59.791831
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2319827, Prediction : -44.961585
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2319790, Prediction : -48.722122
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2319739, Prediction : -52.329200
[H:20][C:21]1=[C:22]([CH:11]=[CH:10]C(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2319691, Prediction : -55.399018
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2319611, Prediction : -54.783439
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2319559, Prediction : -53.893584
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2319285, Prediction : -62.954704
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2319236, Prediction : -65.358255
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2319191, Prediction : -60.441362
[H:20][C:21]1=[C:22]([CH:10]=[CH:11]C(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2319144, Prediction : -63.165221
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=[C:20]1[N+:21](=O)[O-])I

OrbPairId : 2319096, Prediction : -48.959310
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2318787, Prediction : -61.461722
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2318745, Prediction : -56.824331
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2318205, Prediction : -64.263431
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11][C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2318173, Prediction : -65.446919
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=C[CH:20]=[C:21]1[N+](=O)[O-])I

OrbPairId : 2317660, Prediction : -64.212063
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2317429, Prediction : -64.516936
CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2317193, Prediction : -62.644112
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316930, Prediction : -66.880917
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316885, Prediction : -65.666231
C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316847, Prediction : -65.216458
[H:21][CH:20](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316780, Prediction : -56.207962
[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316736, Prediction : -59.271336
[H:21][CH2:20]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316647, Prediction : -57.990844
[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316566, Prediction : -66.891275
[H:20][CH2:21]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2316520, Prediction : -66.341831
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2316445, Prediction : -58.727054
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=CC=[C:11]1[N+](=O)[O-])[I:20]

OrbPairId : 2316368, Prediction : -60.497369
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2316327, Prediction : -53.673990
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=[O:20])[O-])I

OrbPairId : 2316225, Prediction : -55.239400
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2316154, Prediction : -55.767481
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=O)[O-:20])I

OrbPairId : 2316106, Prediction : -57.372063
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2315976, Prediction : -52.052887
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:20](=[O:21])[O-])I

OrbPairId : 2315938, Prediction : -52.255692
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2315893, Prediction : -51.079411
[H:20][C:21]1=[C:22](C=[CH:10][C:11](=C1)[N+](=O)[O-])[I:23].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2315842, Prediction : -52.234376
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2315784, Prediction : -51.757644
[H:20][C:21]1=[CH:10][C:11](=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2315741, Prediction : -52.560882
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2315665, Prediction : -53.092187
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:20](=[CH:21]C=[C:11]1[N+](=O)[O-])I

OrbPairId : 2315467, Prediction : -57.169619
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2315310, Prediction : -57.720772
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2315266, Prediction : -60.618896
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2315225, Prediction : -56.963935
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=C[CH:23]=[C:22]1[N+:21](=[O:20])[O-])I

OrbPairId : 2314996, Prediction : -67.629699
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2314862, Prediction : -56.959743
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2314571, Prediction : -58.032880
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=[CH:20]C=[C:11]1[N+](=O)[O-])I

OrbPairId : 2314529, Prediction : -59.024048
[H:21][C:20]1=[CH:10][C:11](=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2313917, Prediction : -55.127283
CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:20][C:21](=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313798, Prediction : -58.762051
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2313720, Prediction : -58.162894
CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2313554, Prediction : -57.327445
[H:20][C:21]1=C(C=[CH:10][C:11](=C1)[N+](=O)[O-])I.CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2313454, Prediction : -63.364885
[H:20][C:21]1=[C:11]([CH:10]=CC(=C1)I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2313381, Prediction : -61.960925
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313323, Prediction : -60.461834
[H:20][C:21]1=[CH:10][C:11](=CC=C1I)[N+](=O)[O-].CC[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2313281, Prediction : -63.523020
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.CC[O-].CC[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313232, Prediction : -59.896512
C[CH2:21][O-:20].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313194, Prediction : -59.547423
[H:21][CH:20](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313124, Prediction : -55.845320
[CH3:21][CH2:20][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2313077, Prediction : -57.061817
[H:21][CH2:20]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2312993, Prediction : -55.906789
[CH3:20][CH2:21][O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2312960, Prediction : -66.807593
[H:20][CH:21](C)[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2312922, Prediction : -62.911356
[H:20][CH2:21]C[O-].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 2312878, Prediction : -61.924087
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 : -33.337756
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2308484, Prediction : -39.443782
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2308444, Prediction : -36.452402
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2308357, Prediction : -24.616973
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308311, Prediction : -20.453137
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2308269, Prediction : -21.914575
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 : -24.554755
[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 : -28.218991
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2307996, Prediction : -35.465388
[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 : -26.449648
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2307711, Prediction : -26.616312
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2307497, Prediction : -30.822727
CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2307056, Prediction : -31.212813
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 : -28.626713
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].CC[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306767, Prediction : -39.937849
[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 : -37.960736
CC[O-:10].C[CH2:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306694, Prediction : -51.403000
[H:21][CH:20](C)[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306617, Prediction : -41.564144
[H:21][CH:20](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306584, Prediction : -34.791777
CC[O-:10].[CH3:21][CH2:20][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306541, Prediction : -35.718236
[H:21][CH2:20]C[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306410, Prediction : -44.427445
[H:21][CH2:20]C[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306381, Prediction : -47.046285
CC[O-:10].[CH3:20][CH2:21][O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306353, Prediction : -60.679765
[CH3:20][CH2:21][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306312, Prediction : -49.069120
[H:20][CH:21](C)[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306281, Prediction : -49.656339
[H:20][CH:21](C)[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306250, Prediction : -41.094759
[H:20][CH2:21]C[O-].CC[O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306217, Prediction : -49.295974
[H:20][CH2:21]C[O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306176, Prediction : -57.543127
C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2306143, Prediction : -63.061583
C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2306105, Prediction : -67.625570
C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2305984, Prediction : -53.999400
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2305942, Prediction : -49.677851
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2305899, Prediction : -50.569540
C[CH2:11][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 : 2305847, Prediction : -52.403574
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2305659, Prediction : -58.963292
C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2305617, Prediction : -64.108300
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2305582, Prediction : -58.047063
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304460, Prediction : -66.989513
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C[CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304415, Prediction : -65.752749
[H:21][CH:20](C)[O-].C[CH2:11][O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304312, Prediction : -62.787262
[H:21][CH2:20]C[O-].C[CH2:11][O-:10].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304196, Prediction : -63.512009
[H:21][CH2:20][CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304162, Prediction : -62.993256
[H:20][CH2:21][CH2:11][O-:10].CC[O-].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2304020, Prediction : -66.011373

OPReactantPairId: 3423, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4025, Prediction : -16.943900

Neg data
CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)O.C1=CC=C(C=C1)C[C:20](=[O:21])CC(=O)O

OrbPairId : 4361342, Prediction : -16.580691

OPReactantPairId: 2512, ReactionConditionsId: 3

NumPos: 1, numNeg: 166, Link

Pos data
[C-:10]#N.[C-]#N.C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I

OrbPairId : 2599, Prediction : -60.792533

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

OrbPairId : 2352223, Prediction : -51.349318
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2352122, Prediction : -48.693797
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])[I:10]

OrbPairId : 2352009, Prediction : -51.778367
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2351903, Prediction : -47.876425
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])[I:10]

OrbPairId : 2351799, Prediction : -54.867139
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10]

OrbPairId : 2351561, Prediction : -45.066028
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2351447, Prediction : -40.613080
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])[I:10]

OrbPairId : 2351343, Prediction : -39.668271
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2351231, Prediction : -38.800317
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2351100, Prediction : -39.755386
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2350964, Prediction : -41.214119
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=[CH:21][C:20](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2349823, Prediction : -54.029495
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2349653, Prediction : -47.292122
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])[I:10].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2349528, Prediction : -54.715021
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2349406, Prediction : -53.077472
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])[I:10]

OrbPairId : 2349279, Prediction : -55.814921
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2349172, Prediction : -46.088527
[H:20][C:21]1=[C:22](C=CC(=C1)[I:10])[N+:23](=O)[O-].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2349043, Prediction : -53.660501
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2347462, Prediction : -45.922355
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])[I:10]

OrbPairId : 2347363, Prediction : -50.328733
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2346312, Prediction : -49.965770
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])[I:10]

OrbPairId : 2346203, Prediction : -54.804739
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10]

OrbPairId : 2344746, Prediction : -56.985538
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2343672, Prediction : -50.309771
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2343573, Prediction : -54.894657
[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2342622, Prediction : -47.951116
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2342520, Prediction : -52.490574
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2341874, Prediction : -57.338534
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-]#N.[C-]#N.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2341624, Prediction : -55.873760
[C-:20]#[N:21].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2341265, Prediction : -57.331533
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2341106, Prediction : -58.178505
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2340995, Prediction : -54.157312
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=[O:20])[O-])[I:10]

OrbPairId : 2340889, Prediction : -55.399928
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2340775, Prediction : -55.667667
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=O)[O-:20])[I:10]

OrbPairId : 2340662, Prediction : -57.082994
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10]

OrbPairId : 2340376, Prediction : -54.701102
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2340247, Prediction : -52.893847
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:20](=[O:21])[O-])[I:10]

OrbPairId : 2340139, Prediction : -54.489889
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2339995, Prediction : -50.909999
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2339876, Prediction : -51.241679
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2339722, Prediction : -52.494800
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2339309, Prediction : -56.270916
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2339090, Prediction : -59.021163
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=[C:22]1[N+:23](=O)[O-])[I:10]

OrbPairId : 2338964, Prediction : -58.480047
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2338847, Prediction : -55.865012
[H:20][C:21]1=[C:22](C=C[C:11](=C1)[I:10])[N+:23](=O)[O-].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2338728, Prediction : -56.931535
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2336995, Prediction : -57.359898
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2336133, Prediction : -58.397285
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10]

OrbPairId : 2334877, Prediction : -58.986380
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2334108, Prediction : -58.516478
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2333992, Prediction : -58.036218
[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2332620, Prediction : -57.725017
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2331938, Prediction : -59.532363
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-]#N.[C-]#N.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10]

OrbPairId : 2331685, Prediction : -58.985709
[H:20][C:21]1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2331579, Prediction : -60.425278
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=CC(=CC=[C:21]1[N+](=O)[O-])I

OrbPairId : 2210748, Prediction : -60.499018
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=C[CH:10]=[C:11]1[N+](=O)[O-])[I:23]

OrbPairId : 2162541, Prediction : -51.906491
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20][CH:10]=[C:11]1[N+](=O)[O-])I

OrbPairId : 2159786, Prediction : -60.671814
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 2155263, Prediction : -58.606736
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:20]

OrbPairId : 2155104, Prediction : -60.278066
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N

OrbPairId : 2369967, Prediction : -57.912662
[H:10][C:11]1=C[C:22](=[C:21](C=C1[N+](=O)[O-])[H:20])[I:23].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2369839, Prediction : -58.484749
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[C-]#N.[C-]#N

OrbPairId : 2369554, Prediction : -58.170651
[H:10][C:11]1=[C:21]([C:22](=CC=C1[N+](=O)[O-])[I:23])[H:20].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2369399, Prediction : -58.886146
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2154896, Prediction : -53.547911
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=[O:20])[O-])I

OrbPairId : 2154673, Prediction : -55.107015
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 2154572, Prediction : -55.633748
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=O)[O-:20])I

OrbPairId : 2154414, Prediction : -58.434016
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2154110, Prediction : -51.901460
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:20](=[O:21])[O-])I

OrbPairId : 2153993, Prediction : -54.167245
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2153866, Prediction : -50.963213
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2153738, Prediction : -51.641915
[H:20][C:21]1=CC(=[CH:10][CH:11]=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2153606, Prediction : -52.632480
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 2153389, Prediction : -52.976316
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:23]

OrbPairId : 2153282, Prediction : -52.499393
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2152698, Prediction : -57.600017
[H:20][C:21]1=CC(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I.[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2152576, Prediction : -58.292244
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2152477, Prediction : -60.502994
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 2152362, Prediction : -59.826756
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2152261, Prediction : -56.841839
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=[C:20]1[N+:21](=O)[O-])I

OrbPairId : 2152135, Prediction : -50.139705
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=CC(=[CH:11][CH:10]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2151479, Prediction : -57.734227
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 2150909, Prediction : -56.832590
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 2150177, Prediction : -57.912738
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2148727, Prediction : -58.043074
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2148615, Prediction : -59.041284
[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 2147980, Prediction : -57.204082
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2147876, Prediction : -58.261798
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2147389, Prediction : -60.354108
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-]#N.[C-]#N.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I

OrbPairId : 2147123, Prediction : -59.785857
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:21][CH:20]=C1[N+](=O)[O-])I

OrbPairId : 2125075, Prediction : -60.295238
[H:20][C:21]1=[C:22]([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1977969, Prediction : -55.110616
[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1970533, Prediction : -52.903715
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1970406, Prediction : -55.976697
[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1970256, Prediction : -53.116674
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1970110, Prediction : -59.791038
[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1969601, Prediction : -44.960732
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1969454, Prediction : -48.721030
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1969292, Prediction : -52.328080
[H:20][C:21]1=[C:22]([CH:11]=[CH:10]C(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1969149, Prediction : -55.398520
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1968880, Prediction : -54.782553
[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 1968726, Prediction : -53.892348
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-]#N.[C-]#N.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1967490, Prediction : -60.440650
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=[C:20]1[N+:21](=O)[O-])I

OrbPairId : 1967155, Prediction : -48.958145
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1964986, Prediction : -56.823244
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 1958282, Prediction : -58.727598
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=CC=[C:11]1[N+](=O)[O-])[I:20]

OrbPairId : 1958021, Prediction : -60.497808
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1957853, Prediction : -53.674630
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=[O:20])[O-])I

OrbPairId : 1957500, Prediction : -55.239869
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1957292, Prediction : -55.768025
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=O)[O-:20])I

OrbPairId : 1957116, Prediction : -57.372580
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1956837, Prediction : -52.052901
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:20](=[O:21])[O-])I

OrbPairId : 1956719, Prediction : -52.255581
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1956578, Prediction : -51.079946
[H:20][C:21]1=[C:22](C=[CH:10][C:11](=C1)[N+](=O)[O-])[I:23].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1956434, Prediction : -52.234790
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1956181, Prediction : -51.758130
[H:20][C:21]1=[CH:10][C:11](=CC=[C:22]1[I:23])[N+](=O)[O-].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1956046, Prediction : -52.561290
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 1955805, Prediction : -53.092554
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:20](=[CH:21]C=[C:11]1[N+](=O)[O-])I

OrbPairId : 1955134, Prediction : -57.170150
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1954576, Prediction : -57.721337
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 1954446, Prediction : -60.619414
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1954307, Prediction : -56.964500
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1953078, Prediction : -56.960394
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 1952070, Prediction : -58.033441
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=[CH:20]C=[C:11]1[N+](=O)[O-])I

OrbPairId : 1951938, Prediction : -59.024480
[H:21][C:20]1=[CH:10][C:11](=CC=C1I)[N+](=O)[O-].[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1949956, Prediction : -55.127378
[C-]#N.[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:20][C:21](=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1949566, Prediction : -58.762544
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1949275, Prediction : -58.163452
[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1948736, Prediction : -57.328026
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1947922, Prediction : -60.462295
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-]#N.[C-]#N.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I

OrbPairId : 1947652, Prediction : -59.896975
[C-]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1947054, Prediction : -29.480669
[C-]#[N:10].[C-:20]#[N:21].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1942631, Prediction : -39.177931
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 1942497, Prediction : -43.844154
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1942391, Prediction : -43.192194
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1942270, Prediction : -40.667540
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1942003, Prediction : -32.635485
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941871, Prediction : -29.205173
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941747, Prediction : -30.600259
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 1941629, Prediction : -32.961291
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1941053, Prediction : -36.703257
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 1940924, Prediction : -46.646219
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1940791, Prediction : -35.143095
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1939192, Prediction : -35.958127
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 1938594, Prediction : -40.592544
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1937434, Prediction : -40.998294
[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1936965, Prediction : -38.142611
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936633, Prediction : -48.993040
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-:11]#[N:10].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936539, Prediction : -47.018882
[C-:20]#[N:21].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936339, Prediction : -26.860541
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20]

OrbPairId : 1931149, Prediction : -44.872495
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I

OrbPairId : 1930753, Prediction : -45.938782
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I

OrbPairId : 1930629, Prediction : -47.209326
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I

OrbPairId : 1930194, Prediction : -37.713600
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1930046, Prediction : -38.411532
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1929862, Prediction : -39.530281
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23]

OrbPairId : 1929675, Prediction : -40.488209
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1928310, Prediction : -45.740070
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I

OrbPairId : 1928180, Prediction : -51.530528
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1928038, Prediction : -44.521958
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I

OrbPairId : 1926189, Prediction : -44.610135
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I

OrbPairId : 1925238, Prediction : -48.550175
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1922866, Prediction : -48.895300
[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I

OrbPairId : 1921989, Prediction : -46.412450
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1921282, Prediction : -51.146380
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[C-:10]#[N:11].[C-]#N.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1920887, Prediction : -49.390459

OPReactantPairId: 1496, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20][C:11](C)(C)[CH3:10].C[CH+]C(C)(C)C

OrbPairId : 1490, Prediction : -22.535840

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

OrbPairId : 36584, Prediction : -18.871024

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1596, Prediction : -18.017949

Neg data
[H:10][CH:11](C)[CH+:20]C(C)C=O.CC[CH+]C(C)C=O

OrbPairId : 122475, Prediction : -17.383551

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 291, Link

Pos data
C1=C[C:20](=[CH:21][CH:22]=[C:23]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 4407, Prediction : -63.481161

Neg data
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5658079, Prediction : -61.380416
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 : -35.236797
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5654164, Prediction : -51.301656
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5654116, Prediction : -48.098073
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5654068, Prediction : -51.265652
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5653996, Prediction : -47.791813
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])[I:10].[OH-].[OH-]

OrbPairId : 5653947, Prediction : -54.823128
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653861, Prediction : -44.584758
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5653804, Prediction : -40.363732
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653764, Prediction : -39.468626
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653707, Prediction : -38.592480
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653655, Prediction : -39.679552
C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5653604, Prediction : -41.057485
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:21][C:20](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5653058, Prediction : -53.903621
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5652969, Prediction : -47.183287
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])[I:10].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5652914, Prediction : -54.619818
C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5652863, Prediction : -52.866239
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5652808, Prediction : -55.632979
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5652767, Prediction : -45.879116
[H:20][C:21]1=[C:22](C=CC(=C1)[I:10])[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5652712, Prediction : -53.506626
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5651837, Prediction : -45.475303
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5651789, Prediction : -49.897678
C1=CC(=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5651304, Prediction : -49.456410
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5651255, Prediction : -54.318321
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5650478, Prediction : -56.367138
C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5649901, Prediction : -49.797652
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5649862, Prediction : -54.397900
C1=CC(=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5649368, Prediction : -47.422418
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5649294, Prediction : -51.980713
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5648935, Prediction : -57.227823
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5648787, Prediction : -55.749495
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+](=O)[O-])[I:10].[OH-]

OrbPairId : 5648634, Prediction : -59.376059
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5648487, Prediction : -57.198691
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5648425, Prediction : -53.114128
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=[O:20])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5648376, Prediction : -54.427186
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5648307, Prediction : -54.716210
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:21](=O)[O-:20])[I:10].[OH-].[OH-]

OrbPairId : 5648262, Prediction : -56.198646
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5648112, Prediction : -53.607777
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5648038, Prediction : -51.990621
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+:20](=[O:21])[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647976, Prediction : -53.658575
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647890, Prediction : -50.003590
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647833, Prediction : -50.361031
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5647784, Prediction : -51.474138
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647535, Prediction : -55.331486
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5647442, Prediction : -58.022002
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=[C:22]1[N+:23](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647378, Prediction : -57.394949
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5647320, Prediction : -54.896330
[H:20][C:21]1=[C:22](C=C[C:11](=C1)[I:10])[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5647271, Prediction : -56.060015
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5646370, Prediction : -56.261573
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5645966, Prediction : -57.365640
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=C[CH:20]=[C:21]1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5645313, Prediction : -57.940671
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5644969, Prediction : -57.488822
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5644914, Prediction : -56.932362
C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5644204, Prediction : -56.651402
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5643817, Prediction : -58.671064
[H:20][C:21]1=CC(=CC=[C:11]1[I:10])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5643758, Prediction : -60.137809
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-].[OH-]

OrbPairId : 5643671, Prediction : -58.092395
[H:20][C:21]1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5643603, Prediction : -59.593107
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=CC=C1[N+](=O)[O-])[I:10].[OH-]

OrbPairId : 5643474, Prediction : -56.063330
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-:10])[I:20].[OH-].[OH-]

OrbPairId : 5639936, Prediction : -49.996142
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-:10])I.[OH-].[OH-]

OrbPairId : 5639805, Prediction : -49.974596
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-:10])I.[OH-].[OH-]

OrbPairId : 5639517, Prediction : -24.463053
[H:10][C:11]1=C([CH:20]=[CH:21][C:22](=C1)[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5673707, Prediction : -62.072192
[H:10][C:11]1=C(C=C[C:21](=[CH:20]1)[N+:22](=[O:23])[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5670809, Prediction : -62.715914
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5667546, Prediction : -62.731495
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5667194, Prediction : -63.312746
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5667072, Prediction : -57.668142
[H:10][C:11]1=CC(=C[C:21](=[C:22]1[I:23])[H:20])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5667023, Prediction : -58.366598
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[OH-].[OH-]

OrbPairId : 5666855, Prediction : -57.908381
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5666808, Prediction : -60.795214
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5666521, Prediction : -62.482667
[H:20][C:21]1=[C:11](C(=CC=[C:22]1[N+:23](=O)[O-])I)[H:10].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5666470, Prediction : -63.139796
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[OH-].[OH-]

OrbPairId : 5666348, Prediction : -62.139998
[H:10][C:11]1=C[C:22](=[C:21](C=C1I)[H:20])[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5666293, Prediction : -62.652215
[H:10][C:11]1=CC(=CC=C1I)[N+](=O)[O-].[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5663097, Prediction : -61.438877
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5662782, Prediction : -63.116067
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5662289, Prediction : -57.591852
[H:10][C:11]1=C[C:22](=[C:21](C=C1[N+](=O)[O-])[H:20])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5662241, Prediction : -58.168636
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5662097, Prediction : -57.879086
[H:10][C:11]1=[C:21]([C:22](=CC=C1[N+](=O)[O-])[I:23])[H:20].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5662049, Prediction : -58.598559
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5661837, Prediction : -61.011930
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5661301, Prediction : -62.668816
[H:10][C:11]1=CC(=CC=C1[N+](=O)[O-])I.[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[OH-].[OH-]

OrbPairId : 5661203, Prediction : -62.268708
[H:10][C:11]1=CC(=C[C:21](=[C:22]1[N+:23](=O)[O-])[H:20])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5661156, Prediction : -63.006950
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=C[CH:10]=[C:11]1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5541141, Prediction : -51.444341
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20][CH:10]=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5539592, Prediction : -59.905095
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=C[CH:10]=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5537322, Prediction : -60.601232
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5536161, Prediction : -57.629032
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5536034, Prediction : -59.343366
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5535861, Prediction : -52.510923
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5535638, Prediction : -54.138923
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5535567, Prediction : -54.676607
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5535499, Prediction : -57.564468
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5535282, Prediction : -50.987211
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5535208, Prediction : -53.339792
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5535124, Prediction : -50.137622
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5535036, Prediction : -50.827158
[H:20][C:21]1=CC(=[CH:10][CH:11]=[C:22]1[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5534940, Prediction : -51.864141
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5534736, Prediction : -52.022619
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=[CH:11][CH:10]=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5534643, Prediction : -51.548191
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5534230, Prediction : -56.716031
[H:20][C:21]1=CC(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5534142, Prediction : -57.434430
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5534059, Prediction : -59.537297
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5533987, Prediction : -58.867025
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5533912, Prediction : -55.949467
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=[C:20]1[N+:21](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5533817, Prediction : -48.941717
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=CC(=[CH:11][CH:10]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5533196, Prediction : -56.723529
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5532690, Prediction : -55.753938
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:20][CH:21]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5532363, Prediction : -59.894874
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5532059, Prediction : -56.891416
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5531098, Prediction : -57.024791
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5531017, Prediction : -58.052476
C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5530468, Prediction : -56.147994
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5530381, Prediction : -57.242054
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5530041, Prediction : -59.479540
[H:20][C:21]1=CC(=[CH:10][CH:11]=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5529962, Prediction : -62.466018
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5529797, Prediction : -58.886546
[H:20][C:21]1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5529682, Prediction : -62.977232
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:11][CH:10]=C1[N+](=O)[O-])I.[OH-]

OrbPairId : 5529536, Prediction : -55.444137
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5518821, Prediction : -57.370662
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:10][CH:11]=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5518693, Prediction : -58.976200
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5518564, Prediction : -52.097571
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5518374, Prediction : -53.654844
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5518306, Prediction : -54.355772
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5518231, Prediction : -57.028477
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5518018, Prediction : -50.692741
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5517932, Prediction : -53.735407
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5517851, Prediction : -49.977598
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5517757, Prediction : -50.629034
[H:20][C:21]1=CC(=[CH:11][CH:10]=[C:22]1[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5517674, Prediction : -51.261274
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5517574, Prediction : -51.820730
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=[CH:10][CH:11]=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5517475, Prediction : -51.387929
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:20](=[CH:10][CH:11]=C1[N+](=O)[O-])[I:21].[OH-].[OH-]

OrbPairId : 5517382, Prediction : -30.343915
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:21][C:20](=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516939, Prediction : -55.468346
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516825, Prediction : -56.322275
[H:20][C:21]1=CC(=[CH:10][CH:11]=[C:22]1[N+:23](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516731, Prediction : -57.489997
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516637, Prediction : -59.191216
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:10][CH:11]=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516544, Prediction : -58.538761
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5516451, Prediction : -55.553953
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5515442, Prediction : -55.474954
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5514951, Prediction : -56.635643
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:21][CH:20]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5514439, Prediction : -59.348769
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5513776, Prediction : -56.766283
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5513687, Prediction : -57.796104
C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5513214, Prediction : -55.885203
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5513129, Prediction : -56.928689
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5512643, Prediction : -59.171270
[H:20][C:21]1=CC(=[CH:11][CH:10]=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5512562, Prediction : -63.024779
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5512421, Prediction : -58.567946
[H:20][C:21]1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5512296, Prediction : -61.603755
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=[CH:10][CH:11]=C1[N+](=O)[O-])I.[OH-]

OrbPairId : 5512164, Prediction : -55.468346
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=CC(=CC=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5573259, Prediction : -59.557059
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:20][C:21](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5457827, Prediction : -59.799158
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5435822, Prediction : -53.169586
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5435652, Prediction : -49.980418
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5435545, Prediction : -50.631576
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5435427, Prediction : -51.826701
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5434818, Prediction : -56.324673
[H:20][C:21]1=[CH:10][C:11](=CC=[C:22]1[N+:23](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5434692, Prediction : -57.229458
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5434575, Prediction : -59.198055
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5434469, Prediction : -55.556477
[H:20][C:21]1=[C:22](C=[CH:10][C:11](=C1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5434377, Prediction : -56.582876
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5432692, Prediction : -55.483394
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5432576, Prediction : -56.608973
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5431755, Prediction : -56.645001
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=C[CH:20]=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5430657, Prediction : -56.963171
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5430252, Prediction : -56.775551
[H:21][C:20]1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5429808, Prediction : -54.141819
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5429419, Prediction : -55.894408
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:10][C:11](=CC=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5429204, Prediction : -56.681200
[H:20][C:21]1=[C:11]([CH:10]=CC(=C1)[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5429022, Prediction : -61.228590
[H:20][C:21]1=C(C=[CH:10][C:11](=C1)I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5428884, Prediction : -61.603662
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5428711, Prediction : -59.173178
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5428616, Prediction : -58.569884
[H:20][C:21]1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5428335, Prediction : -61.805704
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.[OH-]

OrbPairId : 5428137, Prediction : -55.468762
c1cc(ccc1[N+](=O)[O-])I.[CH:13]1=[CH:12][C:11](=[CH:10][CH:20]=[C:21]1[N+:22](=[O:23])[O-])I.[OH-].[OH-]

OrbPairId : 5427301, Prediction : -41.834907
[H:20][C:21]1=[C:22]([CH:13]=[CH:12][C:11](=[CH:10]1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5425910, Prediction : -62.056591
c1cc(ccc1[N+](=O)[O-])I.[CH:13]1=[CH:12][C:11](=[CH:10][CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5424880, Prediction : -61.428586
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5421780, Prediction : -61.667264
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5421516, Prediction : -51.008503
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5421415, Prediction : -54.080753
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5421304, Prediction : -52.162769
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5421217, Prediction : -58.648153
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=C[CH:20]=[C:21]1[N+:22](=[O:23])[O-])I.[OH-].[OH-]

OrbPairId : 5420968, Prediction : -51.532619
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5420876, Prediction : -43.607170
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5420803, Prediction : -49.239523
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5420657, Prediction : -51.055215
[H:20][C:21]1=[C:22]([CH:10]=[CH:11]C(=C1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5420555, Prediction : -53.690990
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5420220, Prediction : -53.747211
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5420124, Prediction : -52.672357
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10][C:20](=CC=C1[N+](=O)[O-])[I:21].[OH-].[OH-]

OrbPairId : 5420012, Prediction : -9.356538
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10][C:20](=[CH:21]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5419571, Prediction : -53.091899
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5419277, Prediction : -62.127833
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5419080, Prediction : -59.401334
[H:20][C:21]1=[C:22]([CH:11]=[CH:10]C(=C1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5418982, Prediction : -62.906492
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5418047, Prediction : -60.064368
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5417972, Prediction : -58.634646
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5417102, Prediction : -62.870894
c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5415195, Prediction : -62.565562
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5414682, Prediction : -63.132601
[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5414266, Prediction : -61.239478
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.[CH:11]1=[CH:10]C(=CC=C1[N+](=O)[O-])I.[OH-]

OrbPairId : 5413244, Prediction : -59.945926
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=[CH:10][CH:20]=[C:21]1[N+:22](=[O:23])[O-])I.[OH-].[OH-]

OrbPairId : 5505609, Prediction : -42.139875
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=[CH:10]C=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5504642, Prediction : -61.792640
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:11](=[CH:10][CH:20]=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5502290, Prediction : -57.345799
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20][C:11](=[CH:10]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5501654, Prediction : -61.773488
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5437501, Prediction : -57.376306
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5437177, Prediction : -52.104198
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5436752, Prediction : -53.793527
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5436632, Prediction : -54.358959
c1cc(ccc1[N+](=O)[O-])I.C1=[CH:10][C:11](=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5436458, Prediction : -57.061295
C1=[CH:10][C:11](=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5435928, Prediction : -50.693027
[H:20][C:21]1=[C:22]([CH:13]=[CH:12][C:11](=[CH:10]1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5395462, Prediction : -54.737577
c1cc(ccc1[N+](=O)[O-])I.[CH:12]1=[CH:13][C:20](=[CH:21][CH:10]=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5394685, Prediction : -60.253337
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5390438, Prediction : -62.100738
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5390127, Prediction : -52.209275
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5390028, Prediction : -55.345666
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5389898, Prediction : -52.786910
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5389802, Prediction : -59.505858
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5389426, Prediction : -44.613336
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5389322, Prediction : -48.491743
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5389154, Prediction : -51.855287
[H:20][C:21]1=[C:22]([CH:11]=[CH:10]C(=C1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5389061, Prediction : -55.109014
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5388741, Prediction : -54.409762
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5388639, Prediction : -53.372031
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5388011, Prediction : -62.487858
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5387785, Prediction : -59.892672
[H:20][C:21]1=[C:22]([CH:10]=[CH:11]C(=C1)I)[N+:23](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5387672, Prediction : -62.696660
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=[C:20]1[N+:21](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5387556, Prediction : -48.649512
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5386750, Prediction : -60.684775
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5386662, Prediction : -56.097698
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5385219, Prediction : -63.451691
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=C[CH:20]=[C:21]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5383783, Prediction : -63.440397
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5383200, Prediction : -57.200263
[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5382761, Prediction : -61.799861
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:11]C(=CC=C1[N+](=O)[O-])I.[OH-]

OrbPairId : 5381971, Prediction : -60.297068
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5381691, Prediction : -57.752448
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=CC=[C:11]1[N+](=O)[O-])[I:20].[OH-].[OH-]

OrbPairId : 5381481, Prediction : -59.572645
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5381330, Prediction : -52.640751
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=[O:20])[O-])I.[OH-].[OH-]

OrbPairId : 5380977, Prediction : -54.275315
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5380797, Prediction : -54.813049
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:21](=O)[O-:20])I.[OH-].[OH-]

OrbPairId : 5380683, Prediction : -56.477534
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5380291, Prediction : -51.141332
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+:20](=[O:21])[O-])I.[OH-].[OH-]

OrbPairId : 5380208, Prediction : -51.362414
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5380129, Prediction : -50.255720
[H:20][C:21]1=[C:22](C=[CH:10][C:11](=C1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5380007, Prediction : -51.471791
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5379776, Prediction : -50.944464
[H:20][C:21]1=[CH:10][C:11](=CC=[C:22]1[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5379687, Prediction : -51.767439
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-].[OH-]

OrbPairId : 5379456, Prediction : -52.140794
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:20](=[CH:21]C=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5378989, Prediction : -56.088599
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5378540, Prediction : -56.839566
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5378425, Prediction : -59.657179
[H:20][C:21]1=[C:22](C=CC(=C1)I)[N+:23](=O)[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5378329, Prediction : -56.074547
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5377332, Prediction : -55.885994
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5376626, Prediction : -57.016395
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=C[C:21](=[CH:20]C=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5376526, Prediction : -58.036659
[H:21][C:20]1=[CH:10][C:11](=CC=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5374801, Prediction : -54.642634
c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=[CH:20][C:21](=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5374470, Prediction : -57.788632
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5374249, Prediction : -57.149443
[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373867, Prediction : -56.276115
[H:20][C:21]1=C(C=[CH:10][C:11](=C1)[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373633, Prediction : -62.559546
[H:20][C:21]1=[C:11]([CH:10]=CC(=C1)I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373450, Prediction : -61.113810
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373282, Prediction : -59.589718
[H:20][C:21]1=[CH:10][C:11](=CC=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373212, Prediction : -62.708434
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-].[OH-]

OrbPairId : 5373045, Prediction : -58.999674
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.[CH:10]1=CC(=CC=[C:11]1[N+](=O)[O-])I.[OH-]

OrbPairId : 5372808, Prediction : -55.503858
[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-]

OrbPairId : 5372367, Prediction : -61.681987
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5372289, Prediction : -54.513441
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5372202, Prediction : -55.456205
[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21][C:22](=CC=C1[N+](=O)[O-])[I:23].[OH-]

OrbPairId : 5372125, Prediction : -61.223540
[H:20][C:21]1=CC(=CC=[C:22]1[N+:23](=O)[O-])I.[H:10][O-:11].c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5371701, Prediction : -62.506813
[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 : -61.444299
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-]

OrbPairId : 5368976, Prediction : -60.942973
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=CC=C1[N+](=O)[O-])[I:20].[OH-:10].[OH-]

OrbPairId : 5368905, Prediction : -24.904438
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=[O:20])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368833, Prediction : -32.581711
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:21](=O)[O-:20])I.[OH-:10].[OH-]

OrbPairId : 5368764, Prediction : -28.920070
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=CC=C1[N+:20](=[O:21])[O-])I.[OH-:10].[OH-]

OrbPairId : 5368591, Prediction : -15.331144
[H:20][C:21]1=[C:22](C=CC(=C1)[N+](=O)[O-])[I:23].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5368461, Prediction : -12.022783
[H:20][C:21]1=CC(=CC=[C:22]1[I:23])[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5368378, Prediction : -13.508482
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 : -16.673083
[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 : -18.598501
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=[C:22]1[N+:23](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367838, Prediction : -26.765677
[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 : -16.806657
c1cc(ccc1[N+](=O)[O-])I.C1=CC(=C[CH:21]=[C:20]1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5367175, Prediction : -17.346648
c1cc(ccc1[N+](=O)[O-])I.C1=C[C:21](=[CH:20]C=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5366793, Prediction : -21.738886
c1cc(ccc1[N+](=O)[O-])I.[CH:21]1=[CH:20]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5366040, Prediction : -22.153179
c1cc(ccc1[N+](=O)[O-])I.[CH:20]1=[CH:21]C(=CC=C1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365713, Prediction : -19.256197
[H:20][C:21]1=CC(=CC=C1I)[N+](=O)[O-].c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365439, Prediction : -31.618932
[H:20][C:21]1=CC(=CC=C1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10].[OH-]

OrbPairId : 5365334, Prediction : -29.348120
[H:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 5365261, Prediction : -49.029137

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 : -7.147687

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

OrbPairId : 2921732, Prediction : -4.284884

OPReactantPairId: 3166, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3542, Prediction : 7.022904

Neg data
[H-].[H-:10].[H:20][CH:21]([C:22]#[N:23])O.C(C#N)O

OrbPairId : 3592309, Prediction : 7.960575

OPReactantPairId: 2173, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H:21][C:20]1(C(=CC=C[N-:10]1)C)N.CC1=CC=C[N-]C1N

OrbPairId : 2218, Prediction : -26.617559

Neg data
C[C:10]1=[CH:11]C=C[N-][CH:20]1[NH2:21].CC1=CC=C[N-]C1N

OrbPairId : 1195984, Prediction : -25.452799

OPReactantPairId: 1620, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3999, Prediction : -19.067649
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 4001, Prediction : -17.615647

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 623283, Prediction : -18.326202

OPReactantPairId: 3581, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4196, Prediction : -5.529068

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

OrbPairId : 4870152, Prediction : -4.777731

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 : -23.501620
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : -22.472872

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

OrbPairId : 115510, Prediction : -19.050753

OPReactantPairId: 1461, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 1453, Prediction : -26.451470

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 : -22.661379
[H:20][Br:21].C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1.Br

OrbPairId : 51464, Prediction : -26.094572

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 : -26.965374

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

OrbPairId : 3781471, Prediction : -26.681303

OPReactantPairId: 2600, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C.CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2694, Prediction : -15.304973

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

OrbPairId : 2150560, Prediction : -14.314463
CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.C[O-:10].C[O-]

OrbPairId : 2150505, Prediction : -14.672398

OPReactantPairId: 3439, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 4042, Prediction : -15.941210

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

OrbPairId : 4427334, Prediction : -15.175172
[H:20][CH:21]([C:22]#[N:23])O.CC[O-:10].CC[O-].C(C#N)O

OrbPairId : 4427275, Prediction : -14.824911

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4290, Prediction : -6.742753

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5099972, Prediction : -4.336657

OPReactantPairId: 2419, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2493, Prediction : -12.747212

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

OrbPairId : 1870747, Prediction : -10.052586

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3476, Prediction : 5.938133

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3473863, Prediction : 7.399334

OPReactantPairId: 1730, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C[C:20](=[OH+:21])C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 1743, Prediction : -13.844793

Neg data
[H:20][O+:21]=C(C)C.CC(=[OH+])C.C[C:11](=[CH2:10])[OH:12].CC(=C)O

OrbPairId : 240858, Prediction : -12.831148

OPReactantPairId: 3576, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, 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 : -6.027618

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

OrbPairId : 4864485, Prediction : -5.083598
CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.[OH-:10].[OH-]

OrbPairId : 4864440, Prediction : -5.508268

OPReactantPairId: 2115, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2153, Prediction : -14.760360

Neg data
C[NH+:21]=[CH:20]CCO.C[NH+]=CCCO.[OH2:10].O

OrbPairId : 1144802, Prediction : -14.297304

OPReactantPairId: 2060, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2095, Prediction : -23.822998

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 : -18.331443
[H:20][OH2+:21].C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1.[OH3+]

OrbPairId : 995298, Prediction : -23.500806

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4166, Prediction : -16.965832

Neg data
[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 5264199, Prediction : -14.633142

OPReactantPairId: 3404, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 3997, Prediction : -28.960799

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

OrbPairId : 4364708, Prediction : -23.422902
[H:20][F:21].C#Cc1ccccc1.C#C[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.F

OrbPairId : 4302930, Prediction : -23.452895
[H:20][F:21].C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1.F

OrbPairId : 4279255, Prediction : -28.315415

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 : -23.664005
C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 2276, Prediction : -22.659646

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

OrbPairId : 116623, Prediction : -19.352032

OPReactantPairId: 2047, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2081, Prediction : -7.092397

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

OrbPairId : 953150, Prediction : -6.443844

OPReactantPairId: 1536, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][Br:21].C([CH:10]=[CH:11][OH:12])Br.C(C=CO)Br.Br

OrbPairId : 1532, Prediction : -20.588601

Neg data
[CH2:20]([CH:10]=[CH:11]O)[Br:21].C(C=CO)Br.Br.Br

OrbPairId : 24005, Prediction : -20.161403

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

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

OrbPairId : 3137, Prediction : -32.004674

Neg data
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5741880, Prediction : -30.917508
C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : -28.952205
C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 4017170, Prediction : -28.953044
C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 4016128, Prediction : -30.951916

OPReactantPairId: 1620, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 1620, Prediction : -18.845170
C=[C+:20]C1=CC=CC=C1.C=[C+]C1=CC=CC=C1.C#C[C:11]1=[CH:10]C=CC=C1.C#CC1=CC=CC=C1

OrbPairId : 1623, Prediction : -17.391669

Neg data
[H:20][CH:21]=[C+:22]C1=CC=CC=C1.C=[C+]c1ccccc1.C#Cc1ccccc1.[CH:13]#[C:12][C:11]1=[CH:10]C=CC=C1

OrbPairId : 636419, Prediction : -17.969044