Misranked Orb Pair Display

OPReactantPairId: 2729, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1.[CH2:20]=[O:21].C=O

OrbPairId : 2832, Prediction : -6.159071

Neg data

[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1.C=O.C=O

OrbPairId : 2587239, Prediction : -2.123163

OPReactantPairId: 1795, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CCCC[OH:10].CCCCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1813, Prediction : -11.741180

Neg data

CCCC[OH:10].CCCCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 512887, Prediction : -11.182364

OPReactantPairId: 1660, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CC[OH:10].CCO.CO[C:22](=[OH+:23])[CH:21]=[CH2:20].COC(=[OH+])C=C

OrbPairId : 1665, Prediction : -11.667226

Neg data

CC[OH:10].CCO.CO[C:20](=[OH+:21])C=C.COC(=[OH+])C=C

OrbPairId : 124196, Prediction : -11.110786

OPReactantPairId: 2655, ReactionConditionsId: 3

NumPos: 1, numNeg: 42, 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 : -50.822782

Neg data

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 : -50.375571

[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 : -48.696445

[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 : -46.644921

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 : -45.400959

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 : -48.777803

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 : -47.759200

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 : -48.138832

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 : -48.467502

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 : -47.193604

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

OrbPairId : 2457106, Prediction : -49.820125

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 : -50.111084

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 : -44.391639

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

OrbPairId : 2456858, Prediction : -42.380148

[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 : -42.684539

[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 : -44.967512

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 : -47.991012

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 : -49.129420

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 : -34.969618

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

OrbPairId : 2308484, Prediction : -34.439940

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

OrbPairId : 2308357, Prediction : -25.532168

[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 : -23.532790

[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 : -26.245415

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 : -32.477959

[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 : -31.003360

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 : -36.602553

[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 : -28.301021

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 : -26.627737

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 : -29.518176

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 : -29.969199

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 : -30.313477

[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 : -37.496026

[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 : -38.440433

CC[O-:10].C[CH2:21][O-:20].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 2306694, Prediction : -47.564974

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

OrbPairId : 2306617, Prediction : -42.610034

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

OrbPairId : 2306584, Prediction : -34.196041

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

OrbPairId : 2306541, Prediction : -37.213790

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

OrbPairId : 2306410, Prediction : -46.314680

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

OrbPairId : 2306381, Prediction : -46.338260

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

OrbPairId : 2306312, Prediction : -49.030520

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

OrbPairId : 2306281, Prediction : -50.420365

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

OrbPairId : 2306250, Prediction : -46.373298

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

OrbPairId : 2306217, Prediction : -47.895522

OPReactantPairId: 2918, ReactionConditionsId: 7

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3048, Prediction : -4.505327

Neg data

[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C

OrbPairId : 3977567, Prediction : -3.723369

OPReactantPairId: 1739, ReactionConditionsId: 2

NumPos: 1, numNeg: 3, Link

Pos data

C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 3641, Prediction : -13.248017

Neg data

Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 875379, Prediction : -13.116695

Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 998636, Prediction : -12.939441

Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 743481, Prediction : -12.837342

OPReactantPairId: 2615, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

C[C:20](=[O:21])C.CC(=O)C.[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1

OrbPairId : 2709, Prediction : -7.019700

Neg data

CC(=O)C.CC(=O)C.[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1

OrbPairId : 2239250, Prediction : -2.131136

OPReactantPairId: 1665, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

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

OrbPairId : 4009, Prediction : -12.375103

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

OrbPairId : 4011, Prediction : -11.894727

Neg data

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

OrbPairId : 841633, Prediction : -12.318739

OPReactantPairId: 1902, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1928, Prediction : -5.335727

Neg data

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

OrbPairId : 671145, Prediction : -5.236653

OPReactantPairId: 2743, ReactionConditionsId: 3

NumPos: 1, numNeg: 27, Link

Pos data

CC1=C[CH:10]=[C:11](C=C1)N.CC1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2849, Prediction : -48.707711

Neg data

Cc1ccc(cc1)N.Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3238876, Prediction : -44.999512

[H:20][NH:21]C1=CC=C(C=C1)C.CC1=CC=[C:11](C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3052046, Prediction : -48.691849

Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 3108073, Prediction : -38.575518

[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107878, Prediction : -33.730759

Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3107766, Prediction : -40.470857

[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3107641, Prediction : -31.055405

Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.[CH:21]1=[CH:20]C=C(C=C1)[N+]#N

OrbPairId : 3104775, Prediction : -47.845080

Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.[CH:20]1=[CH:21]C=C(C=C1)[N+]#N

OrbPairId : 3104032, Prediction : -46.847820

[H:20][C:21]1=CC=CC=C1[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103757, Prediction : -45.445873

[H:20][C:21]1=CC=CC(=C1)[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103593, Prediction : -44.547151

[H:20][C:21]1=CC=C(C=C1)[N+]#N.Cc1ccc(cc1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N

OrbPairId : 3103493, Prediction : -44.306733

[H:20][C:21]1=CC(=CC=[C:22]1[NH2:23])C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3103062, Prediction : -44.003732

[H:20][C:21]1=[C:22](C=CC(=C1)C)[NH2:23].CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3102795, Prediction : -41.660850

CC1=CC=C(C=C1)[NH2:10].CC1=C[CH:20]=[C:21](C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3098934, Prediction : -36.885260

CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:20]=[CH:21]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3097056, Prediction : -37.031102

Cc1ccc(cc1)N.CC1=CC=C([CH:20]=[CH:21]1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3096961, Prediction : -41.552620

CC1=CC=C(C=C1)[NH2:10].CC1=CC=C([CH:21]=[CH:20]1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095742, Prediction : -38.037048

Cc1ccc(cc1)N.CC1=CC=C([CH:21]=[CH:20]1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095623, Prediction : -42.129500

[H:21][CH2:20]C1=CC=C(C=C1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095291, Prediction : -46.586093

[H:21][CH2:20]C1=CC=C(C=C1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095208, Prediction : -46.004758

CC1=CC=C(C=C1)[NH2:10].[CH3:20][C:21]1=CC=C(C=C1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3095107, Prediction : -42.227522

Cc1ccc(cc1)N.[CH3:20][C:21]1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094995, Prediction : -47.102988

[H:20][NH:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094915, Prediction : -30.639975

[H:20][C:21]1=CC(=CC=C1N)C.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094560, Prediction : -44.221061

[H:20][C:21]1=CC(=CC=C1C)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094396, Prediction : -44.996906

[H:20][CH2:21]C1=CC=C(C=C1)N.CC1=CC=C(C=C1)[NH2:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094208, Prediction : -32.812565

[H:20][CH2:21]C1=CC=C(C=C1)[NH2:10].Cc1ccc(cc1)N.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 3094139, Prediction : -38.914685

OPReactantPairId: 1835, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O:21]C(=O)CCC=O.CC[NH2:10].CCN.C(CC(=O)O)C=O

OrbPairId : 1856, Prediction : -24.171269

Neg data

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

OrbPairId : 614385, Prediction : -23.954829

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

CC[NH2:10].CCN.CC(=O)CC[CH:20]=[O:21].CC(=O)CCC=O

OrbPairId : 1930, Prediction : -23.944669

Neg data

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

OrbPairId : 662225, Prediction : -23.778451

OPReactantPairId: 2586, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O:21]C(=O)CCC=O.C[NH2:10].CN.C(CC(=O)O)C=O

OrbPairId : 2679, Prediction : -28.710452

Neg data

C[NH2:10].CN.C(CC(=O)O)[CH:20]=[O:21].C(CC(=O)O)C=O

OrbPairId : 2257523, Prediction : -28.588249

OPReactantPairId: 3252, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data

C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3688, Prediction : -18.601802

Neg data

Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4174811, Prediction : -18.445837

Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4101050, Prediction : -18.563667

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 1, numNeg: 2, Link

Pos data

[H:20][NH2:21].CC1=CC=C[C-:10]=C1N.CC1=CC=C[C-]=C1N.N

OrbPairId : 2164, Prediction : -33.431373

Neg data

[H:20][NH2:21].Cc1ccc[c-]c1N.Cc1ccc[c-]c1N.[NH3:10]

OrbPairId : 1341021, Prediction : -22.054202

[H:20][NH2:21].Cc1ccc[c-]c1N.CC1=C([C-]=CC=C1)[NH2:10].N

OrbPairId : 1294785, Prediction : -29.522155

OPReactantPairId: 3241, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

CC(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)C1=CC=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3671, Prediction : -19.160477

Neg data

CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3962729, Prediction : -19.103795

OPReactantPairId: 1631, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)C1=CC=CC=C1

OrbPairId : 3711, Prediction : -11.726753

Neg data

C[CH+:20]C.C[CH+]C.CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 251384, Prediction : -11.253175

OPReactantPairId: 3370, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 3958, Prediction : -14.628834

Neg data

C[CH+]CCOc1ccccc1.C[CH+:20]CCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4385058, Prediction : -12.954499

OPReactantPairId: 2765, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

CC1=C[CH:10]=[C:11](C=C1)OC.CC1=CC=C(C=C1)OC.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2873, Prediction : -49.622346

Neg data

Cc1ccc(cc1)OC.Cc1ccc(cc1)OC.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 2885785, Prediction : -45.002420

OPReactantPairId: 2305, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data

C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)O.C1=CC=C(C=C1)O

OrbPairId : 2365, Prediction : -36.631811

Neg data

[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[OH:10]

OrbPairId : 2387024, Prediction : -33.757621

[H:20][O:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.[CH:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O

OrbPairId : 1508666, Prediction : -35.800700

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 : -24.788853

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

OrbPairId : 1520, Prediction : -24.112728

Neg data

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

OrbPairId : 115510, Prediction : -21.073018

OPReactantPairId: 2512, ReactionConditionsId: 3

NumPos: 1, numNeg: 23, 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 : -36.806329

Neg data

[C-]#[N:10].[C-:20]#[N:21].c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1942631, Prediction : -34.218207

[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 : -36.687991

[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 : -33.283475

[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 : -29.031119

[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 : -31.740697

[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 : -36.473054

[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 : -33.855050

[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 : -32.588826

[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 : -35.472063

[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 : -35.918794

[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 : -36.286522

[C-:20]#[N:21].[C-]#N.c1cc(ccc1[N+](=O)[O-])I.c1cc(ccc1[N+](=O)[O-])I

OrbPairId : 1936339, Prediction : -25.511620

[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 : -36.732414

[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 : -34.475118

[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 : -30.389130

[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 : -29.480338

[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 : -31.980570

[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 : -36.496197

[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 : -34.047927

[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 : -32.117257

[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 : -34.958621

[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 : -35.402785

[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 : -35.747055

OPReactantPairId: 3769, ReactionConditionsId: 1

NumPos: 1, numNeg: 20, 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 : -41.117813

Neg data

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

OrbPairId : 5653804, Prediction : -40.337560

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

OrbPairId : 5653764, Prediction : -38.271795

[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 : -38.637227

[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 : -40.965728

[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 : -39.898717

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

OrbPairId : 5368905, Prediction : -22.312551

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

OrbPairId : 5368833, Prediction : -23.368748

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

OrbPairId : 5368591, Prediction : -14.435892

[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 : -11.353562

[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 : -13.749364

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 : -20.603309

[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 : -17.627755

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 : -23.425430

[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 : -15.045705

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

OrbPairId : 5367175, Prediction : -13.955776

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

OrbPairId : 5366793, Prediction : -16.855735

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

OrbPairId : 5366040, Prediction : -17.289714

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

OrbPairId : 5365713, Prediction : -17.585988

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

OrbPairId : 5365439, Prediction : -23.940597

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

OrbPairId : 5365334, Prediction : -24.908913

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 : -26.815366

Neg data

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

OrbPairId : 3781471, Prediction : -26.615220

OPReactantPairId: 2783, ReactionConditionsId: 3

NumPos: 1, numNeg: 3, Link

Pos data

[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)N.C1=CC=C(C=C1)N.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2891, Prediction : -36.610095

Neg data

[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831897, Prediction : -33.701037

[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.c1ccc(cc1)N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2831800, Prediction : -31.025006

[H:20][NH:21]C1=CC=CC=C1.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[NH2:10]

OrbPairId : 2827172, Prediction : -30.566211

OPReactantPairId: 3394, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data

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

OrbPairId : 3986, Prediction : -11.003134

Neg data

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

OrbPairId : 4367037, Prediction : -10.883033

C[CH+:20]C.C[CH+]C.Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1

OrbPairId : 4341448, Prediction : -10.839130

OPReactantPairId: 1517, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[C:10](=[CH:11]CC[C+:20](C)C)C.CC(=CCC[C+](C)C)C

OrbPairId : 1512, Prediction : -16.000744

Neg data

C[C:11](=[CH:10]CC[C+:20](C)C)C.CC(=CCC[C+](C)C)C

OrbPairId : 49823, Prediction : -15.258952

OPReactantPairId: 1631, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[CH+:20]C.C[CH+]C.CC(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)C1=CC=CC=C1

OrbPairId : 1632, Prediction : -11.264211

Neg data

C[CH+:20]C.C[CH+]C.CC(C)c1ccccc1.CC(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 250554, Prediction : -10.829895

OPReactantPairId: 1665, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

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

OrbPairId : 1670, Prediction : -11.980494

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

OrbPairId : 1671, Prediction : -11.536385

Neg data

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

OrbPairId : 889975, Prediction : -11.908677

OPReactantPairId: 2563, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2654, Prediction : 9.419045

Neg data

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

OrbPairId : 2332845, Prediction : 9.874297

OPReactantPairId: 2760, ReactionConditionsId: 3

NumPos: 2, numNeg: 1, Link

Pos data

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

OrbPairId : 2867, Prediction : -18.115942

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

OrbPairId : 2868, Prediction : -18.683431

Neg data

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

OrbPairId : 2868822, Prediction : -17.244089

OPReactantPairId: 2140, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][CH:21]1CCC[C:3]([CH:22]1[Br:23])([H:2])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 2180, Prediction : 0.151501

Neg data

[H:20][C:21]1(CCCC[CH:22]1[Br:23])C=CC.CC=CC1CCCCC1Br.[NH2-:10].[NH2-]

OrbPairId : 1518407, Prediction : 0.900288

OPReactantPairId: 2665, ReactionConditionsId: 3

NumPos: 1, numNeg: 27, Link

Pos data

CC1=C[CH:10]=[C:11](C=C1)N(C)C.CC1=CC=C(C=C1)N(C)C.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2763, Prediction : -49.035290

Neg data

Cc1ccc(cc1)N(C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 3216894, Prediction : -44.993769

Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2997021, Prediction : -42.876683

[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996798, Prediction : -37.998492

Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 2996662, Prediction : -45.020326

[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2996520, Prediction : -35.470349

[H:20][C:21]1=CC=CC(=C1)[N+]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2991807, Prediction : -48.314723

[H:20][C:21]1=CC=C(C=C1)[N+]#N.Cc1ccc(cc1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N

OrbPairId : 2991698, Prediction : -48.083134

[H:20][C:21]1=CC(=CC=[C:22]1[N:23](C)C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2990753, Prediction : -47.230738

[H:20][C:21]1=[C:22](C=CC(=C1)C)[N:23](C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2990469, Prediction : -45.040854

CC1=CC=C(C=C1)[N:10](C)C.CC1=C[CH:20]=[C:21](C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2986257, Prediction : -41.461618

CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:20]=[CH:21]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984196, Prediction : -41.852066

Cc1ccc(cc1)N(C)C.CC1=CC=C([CH:20]=[CH:21]1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2984084, Prediction : -45.467968

CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C([CH:21]=[CH:20]1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982741, Prediction : -42.647457

Cc1ccc(cc1)N(C)C.CC1=CC=C([CH:21]=[CH:20]1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982621, Prediction : -45.808403

[H:21][CH2:20][N:10](C)C1=CC=C(C=C1)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982394, Prediction : -44.244873

CC1=CC=C(C=C1)[N:10](C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2982023, Prediction : -43.145555

[H:21][CH2:20]C1=CC=C(C=C1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2981517, Prediction : -48.755047

CC1=CC=C(C=C1)[N:10](C)C.[CH3:20][C:21]1=CC=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2981407, Prediction : -47.368436

[H:20][C:21]1=CC(=CC=C1N(C)C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980896, Prediction : -48.035214

[H:20][C:21]1=CC(=CC=C1C)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980687, Prediction : -48.704182

[H:20][CH2:21]N(C)C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980478, Prediction : -39.613080

[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:10](C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980256, Prediction : -37.277943

[H:20][CH2:21]C1=CC=C(C=C1)[N:10](C)C.Cc1ccc(cc1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2980143, Prediction : -43.171826

Cc1ccc(cc1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 2510381, Prediction : -46.248751

C[C:11]1=[CH:10]C=C(C=C1)N(C)C.CC1=CC=C(C=C1)[N:21]([CH3:20])C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2493604, Prediction : -46.785779

[H:20][CH2:21]N(C)C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2491687, Prediction : -45.944965

[H:20][CH2:21]C1=CC=C(C=C1)N(C)C.C[C:11]1=[CH:10]C=C(C=C1)N(C)C.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 2491440, Prediction : -43.728207

OPReactantPairId: 1782, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data

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

OrbPairId : 1800, Prediction : -13.701797

Neg data

CN(C)c1ccccc1Br.CN(C)C1=C([CH:13]=[CH:12][CH:11]=[CH:10]1)Br.[Br:20][Br:21].BrBr

OrbPairId : 496628, Prediction : -12.670959

CN(C)c1ccccc1Br.CN(C)C1=C([CH:10]=[CH:11]C=C1)Br.[Br:20][Br:21].BrBr

OrbPairId : 468176, Prediction : -13.686912

OPReactantPairId: 2640, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

CCO[C:20](=[O:21])C.CCOC(=O)C.[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1

OrbPairId : 2737, Prediction : -7.098351

Neg data

CCOC(=O)C.CCOC(=O)C.[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1

OrbPairId : 2327466, Prediction : -2.123163

OPReactantPairId: 1538, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O+:21]=CCCBr.C(CBr)C=[OH+].[Br-:10].[Br-]

OrbPairId : 1534, Prediction : -5.492210

Neg data

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

OrbPairId : 6009, Prediction : 2.268723

OPReactantPairId: 1867, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1890, Prediction : -2.128719

Neg data

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

OrbPairId : 709822, Prediction : -1.320781

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 : -25.078443

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

OrbPairId : 2276, Prediction : -24.395378

Neg data

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

OrbPairId : 116623, Prediction : -21.410267

OPReactantPairId: 2642, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

C[C:20](=[O:21])CC1=CC=NC=C1.CC(=O)CC1=CC=NC=C1.[CH2-:10]C1=CC=NC=C1.[CH2-]C1=CC=NC=C1

OrbPairId : 2739, Prediction : -7.043291

Neg data

CC(=O)Cc1ccncc1.CC(=O)Cc1ccncc1.[CH2-]c1ccncc1.[CH2-:10][C:20]1=[CH:21][CH:22]=[N:23]C=C1

OrbPairId : 2324234, Prediction : -2.108185

OPReactantPairId: 2403, ReactionConditionsId: 3

NumPos: 1, numNeg: 23, Link

Pos data

CC1=C[CH:10]=[C:11](C=C1)O.CC1=CC=C(C=C1)O.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2475, Prediction : -49.047557

Neg data

Cc1ccc(cc1)O.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 1977246, Prediction : -45.007002

[H:20][O:21]C1=CC=C(C=C1)C.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.[CH:10]1=[CH:11]C=C(C=C1)[N+]#N

OrbPairId : 1969673, Prediction : -48.666348

Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1915618, Prediction : -44.397688

[H:20][C:21]1=CC=CC=[C:22]1[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915429, Prediction : -40.122106

Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.C1=CC=[C:22]([CH:21]=[CH:20]1)[N+:23]#N

OrbPairId : 1915380, Prediction : -44.399820

[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.Cc1ccc(cc1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N

OrbPairId : 1915327, Prediction : -37.746620

[H:20][C:21]1=CC(=CC=[C:22]1[OH:23])C.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1912503, Prediction : -47.763803

[H:20][C:21]1=[C:22](C=CC(=C1)C)[OH:23].CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1912375, Prediction : -45.769863

CC1=CC=C(C=C1)[OH:10].CC1=C[CH:20]=[C:21](C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1910229, Prediction : -43.096047

Cc1ccc(cc1)O.CC1=C[CH:20]=[C:21](C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1910179, Prediction : -47.233822

CC1=CC=C(C=C1)[OH:10].CC1=CC=C([CH:20]=[CH:21]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1909310, Prediction : -43.099270

Cc1ccc(cc1)O.CC1=CC=C([CH:20]=[CH:21]1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1909261, Prediction : -47.327929

CC1=CC=C(C=C1)[OH:10].CC1=CC=C([CH:21]=[CH:20]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908608, Prediction : -44.108720

Cc1ccc(cc1)O.CC1=CC=C([CH:21]=[CH:20]1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908552, Prediction : -47.924799

CC1=CC=C(C=C1)[OH:10].[CH3:20][C:21]1=CC=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908263, Prediction : -47.988335

[H:20][O:21]C1=CC=C(C=C1)C.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1908127, Prediction : -33.857753

[H:20][CH2:21]C1=CC=C(C=C1)O.CC1=CC=C(C=C1)[OH:10].c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907718, Prediction : -39.433404

[H:20][CH2:21]C1=CC=C(C=C1)[OH:10].Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1907660, Prediction : -45.190297

Cc1ccc(cc1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.C1=CC=C(C=C1)[N+:20]#[N:21]

OrbPairId : 1738446, Prediction : -46.362973

[H:20][O:21]C1=CC=C(C=C1)C.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731855, Prediction : -37.015542

[H:20][O:21]C1=C[CH:10]=[C:11](C=C1)C.Cc1ccc(cc1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731812, Prediction : -43.904569

[H:20][CH2:21]C1=CC=C(C=C1)O.C[C:11]1=[CH:10]C=C(C=C1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1731390, Prediction : -43.776115

[H:20][O:21]C1=CC=C(C=C1)C.C[C:12]1=[CH:13]C=C([CH:10]=[CH:11]1)O.c1ccc(cc1)[N+]#N.c1ccc(cc1)[N+]#N

OrbPairId : 1725631, Prediction : -48.153608

OPReactantPairId: 2651, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

CN(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CN(C)C1=CC=CC=C1.C1=CC=C(C=C1)[N+:21]#[N:20].C1=CC=C(C=C1)[N+]#N

OrbPairId : 2748, Prediction : -36.596254

Neg data

[H:20][C:21]1=[C:22](C=CC=C1)[N+:23]#N.CN(C)c1ccccc1.C[N:10](C)C1=CC=CC=C1.c1ccc(cc1)[N+]#N

OrbPairId : 2332146, Prediction : -35.447589

OPReactantPairId: 3044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3181, Prediction : -10.307405

CC[CH+:20]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3184, Prediction : -9.777777

Neg data

CC[CH+:20][OH:10].CC[CH+]O.CC(CO)Br.CC(CO)Br

OrbPairId : 3379525, Prediction : -10.121056

OPReactantPairId: 1739, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data

C[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.CC1=C2C=CC=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 1752, Prediction : -13.026388

Neg data

Cc1cccc2c1cccc2.CC1=C2C=C[CH:10]=[CH:11]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 588504, Prediction : -12.715326

Cc1cccc2c1cccc2.CC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 527351, Prediction : -12.894668

Cc1cccc2c1cccc2.CC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[Br:20][Br:21].BrBr

OrbPairId : 466417, Prediction : -12.612827

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : -11.200185

CC(=C)CC[OH:10].CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 1690, Prediction : -11.179664

Neg data

C[C:11](=[CH2:10])CCO.CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 177959, Prediction : -10.279524

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2418, Prediction : -10.912164

Neg data

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

OrbPairId : 1214654, Prediction : -10.264176

OPReactantPairId: 3381, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

C[CH+:20]CCCO[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCOC1=CC=CC=C1

OrbPairId : 3972, Prediction : -14.912615

Neg data

C[CH+]CCCOc1ccccc1.C[CH+:20]CCCO[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 4283434, Prediction : -13.068741

OPReactantPairId: 2168, ReactionConditionsId: 6

NumPos: 2, numNeg: 1, Link

Pos data

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

OrbPairId : 2212, Prediction : -11.230012

CC1=CC=C[N:21]=[CH:20]1.CC1=CC=CN=C1.[NH2-:10].[NH2-]

OrbPairId : 2213, Prediction : -12.077575

Neg data

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

OrbPairId : 1309143, Prediction : -9.799233

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 3104, Prediction : -8.357694

Neg data

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

OrbPairId : 3132665, Prediction : -8.254844