Misranked Orb Pair Display

OPReactantPairId: 2641, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2380, Prediction : 12.102722

Neg data

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4359336, Prediction : 14.149786

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4358440, Prediction : 14.119702

OPReactantPairId: 1511, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2683, Prediction : -4.873402

CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2684, Prediction : -4.672801

Neg data

CC(=O)c1ccc2ccccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 9017113, Prediction : -2.057926

C[C:20](=[O:21])c1ccc2ccccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:10]Br.BrBr

OrbPairId : 9016708, Prediction : -1.651773

CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.C[C:20](=[O:21])c1ccc2ccccc2c1.BrBr.BrBr

OrbPairId : 8986767, Prediction : -4.579026

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.C[C:20](=[O:21])c1ccc2ccccc2c1.BrBr.BrBr

OrbPairId : 8962829, Prediction : -4.795669

OPReactantPairId: 1688, ReactionConditionsId: 2

NumPos: 2, numNeg: 29

Pos data

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2707, Prediction : -6.626694

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2706, Prediction : -9.383711

Neg data

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 775818, Prediction : -7.791181

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 773329, Prediction : -8.609069

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 771955, Prediction : -7.603370

CCC(=O)Nc1ccc[cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 770547, Prediction : -8.144935

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1cccc[cH:10]1.BrBr.BrBr

OrbPairId : 781687, Prediction : -9.043107

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 721912, Prediction : -8.788924

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 715946, Prediction : -9.069999

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 725824, Prediction : -8.956987

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 656765, Prediction : -7.504597

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 655527, Prediction : -6.441521

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 666137, Prediction : -9.229350

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 662117, Prediction : -8.964306

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 659860, Prediction : -6.600739

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 624612, Prediction : -4.688629

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 621953, Prediction : -4.273069

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 621023, Prediction : -2.942341

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 620970, Prediction : -8.452894

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 619649, Prediction : -0.849450

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 613682, Prediction : -3.091209

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 610792, Prediction : -2.279921

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 609857, Prediction : -0.427579

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 609800, Prediction : -5.742972

[H:20][CH:21](C)[C:22](=[O:23])[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.BrBr.BrBr

OrbPairId : 609752, Prediction : -8.545000

CCC(=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 608583, Prediction : 0.702928

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 495253, Prediction : -5.716445

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 493691, Prediction : -5.406987

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 492937, Prediction : -3.684370

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 492867, Prediction : -8.604838

CCC(=O)Nc1ccccc1.CCC(=O)Nc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 492202, Prediction : -2.057926

OPReactantPairId: 3571, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 3345, Prediction : 12.792699

Neg data

[H:20][CH2:21][CH:22](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:23].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br.[OH-:10].[OH-]

OrbPairId : 6895317, Prediction : 13.134375

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

OrbPairId : 6895232, Prediction : 15.216196

OPReactantPairId: 1503, ReactionConditionsId: 2

NumPos: 2, numNeg: 10

Pos data

CCC(=O)O[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2703, Prediction : -10.821912

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2704, Prediction : -13.538754

Neg data

CCC(=O)Oc1[cH:10][cH:11]ccc1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 241588, Prediction : -12.841668

CCC(=O)Oc1[cH:10][cH:11]ccc1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 240638, Prediction : -10.798653

CCC(=O)Oc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 200569, Prediction : -12.390969

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 196560, Prediction : -12.202338

CC[C:20](=[O:21])Oc1cc[cH:10][cH:11]c1Br.CCC(=O)Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 196512, Prediction : -13.182070

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 195524, Prediction : -10.146583

CCC(=O)O[c:13]1cc[cH:10][cH:11][c:12]1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 154656, Prediction : -12.905372

[H:20][CH:21](C)[C:22](=[O:23])Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 15608, Prediction : -10.251582

CC[C:20](=[O:21])Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 15558, Prediction : -4.225814

CCC(=O)Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 14999, Prediction : -2.057926

OPReactantPairId: 3608, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

c1ccc(cc1)CC(=O)C[C:20](=[O:21])Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[OH-:10].[OH-]

OrbPairId : 3386, Prediction : 16.570270

Neg data

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[OH-:10].[OH-]

OrbPairId : 7034803, Prediction : 19.061075

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.c1ccc(cc1)CC(=O)CC(=O)Cl.[OH-:10].[OH-]

OrbPairId : 7034006, Prediction : 19.039038

OPReactantPairId: 1526, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

CCO[c:11]1[cH:10]cc(cc1)Br.CCOc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 2715, Prediction : -12.949881

Neg data

CCOc1ccc(cc1)Br.CCOc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 571088, Prediction : -2.057926

CC[O:12][c:11]1[cH:10]cc(cc1)Br.CCOc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 188514, Prediction : -7.791246

OPReactantPairId: 3626, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CCC2(C(=O)CCC2=O)C.CC[O-:10].CC[O-].CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC

OrbPairId : 3406, Prediction : 9.725568

Neg data

[H:20][CH:21](CC1(C(=O)CCC1=O)C)[C:22](=[O:23])CCCc2cccc(c2)OC.CC[O-:10].CC[O-].CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC

OrbPairId : 8303416, Prediction : 9.830337

OPReactantPairId: 3046, ReactionConditionsId: 6

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 2555, Prediction : 8.963148

Neg data

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

OrbPairId : 4657944, Prediction : 10.093858

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

OrbPairId : 4657825, Prediction : 10.022432

OPReactantPairId: 1476, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 610, Prediction : -4.751874

Neg data

c1ccc2[cH:10][c:11](ccc2c1)[Br:12].c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 906325, Prediction : -1.189966

c1ccc2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 22790, Prediction : -2.679621

OPReactantPairId: 1491, ReactionConditionsId: 2

NumPos: 2, numNeg: 6

Pos data

CCC(=O)O[c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2700, Prediction : -9.118049

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2699, Prediction : -9.843803

Neg data

CCC(=O)Oc1c[cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 466314, Prediction : -9.645819

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CC[C:20](=[O:21])Oc1ccccc1.BrBr.BrBr

OrbPairId : 279503, Prediction : -4.935656

CC[C:20](=[O:21])[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.BrBr.BrBr

OrbPairId : 279382, Prediction : -6.154123

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 276838, Prediction : -3.110948

CC[C:20](=[O:21])Oc1ccccc1.CCC(=O)Oc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 22813, Prediction : -4.022742

CCC(=O)Oc1ccccc1.CCC(=O)Oc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 21461, Prediction : -2.057926

OPReactantPairId: 2824, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C(C(C)Br)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2095, Prediction : 11.468577

Neg data

C[CH:10]=[C:11](C(C)Br)[O-:12].CC=C([CH:20](C)[Br:21])[O-].BrBr.BrBr

OrbPairId : 3958776, Prediction : 12.674960

OPReactantPairId: 2779, ReactionConditionsId: 3

NumPos: 1, numNeg: 3

Pos data

C[C:20](=[O:21])Cc1ccccn1.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 2044, Prediction : 9.974158

Neg data

[H:20][CH:21]([c:22]1cccc[n:23]1)C(=O)C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4517271, Prediction : 12.408367

[H:20][CH:21](c1ccccn1)[C:22](=[O:23])C.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4516046, Prediction : 11.499610

[H:20][CH2:21][C:22](=[O:23])Cc1ccccn1.CC(=O)Cc1ccccn1.[CH2-:10]c1ccccn1.[CH2-]c1ccccn1

OrbPairId : 4515952, Prediction : 10.504942

OPReactantPairId: 1455, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

CO[c:11]1ccc2ccccc2[cH:10]1.COc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2666, Prediction : -4.170050

Neg data

COc1ccc2ccccc2c1.COc1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 9007760, Prediction : -2.057926

C[O:12][c:11]1ccc2ccccc2[cH:10]1.COc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 8878749, Prediction : 0.012038

OPReactantPairId: 1713, ReactionConditionsId: 1

NumPos: 2, numNeg: 30

Pos data

CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 867, Prediction : -10.941102

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 869, Prediction : -13.638185

Neg data

CCC(=O)Nc1ccccc1Br.CCC(=O)Nc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1566687, Prediction : -2.679621

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1566206, Prediction : -6.509513

[H:20][N:21]([c:22]1cccc[c:23]1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1562266, Prediction : -6.304597

[H:20][N:21]([c:22]1[cH:23]cccc1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1562045, Prediction : -13.330181

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1560629, Prediction : -4.424648

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1560509, Prediction : -9.381702

[H:20][N:21](c1ccccc1Br)[C:22](=O)[CH2:23]C.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 1560275, Prediction : -13.500180

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.[Br:10][Br:11].BrBr

OrbPairId : 1558359, Prediction : -12.862464

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1Br.[Br:10][Br:11].BrBr

OrbPairId : 1552429, Prediction : -13.250992

[H:20][N:21]([c:22]1cccc[c:23]1Br)C(=O)CC.CCC(=O)Nc1[cH:10][cH:11]ccc1Br.BrBr.BrBr

OrbPairId : 1313791, Prediction : -9.562935

[H:20][N:21]([c:22]1[cH:10][cH:11]cc[c:23]1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 1313642, Prediction : -12.881333

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1[cH:10][cH:11]ccc1Br.BrBr.BrBr

OrbPairId : 1310306, Prediction : -8.362660

[H:20][N:21](c1[cH:10][cH:11]ccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 1310157, Prediction : -11.658825

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1[cH:10][cH:11]ccc1Br.BrBr.BrBr

OrbPairId : 1310031, Prediction : -12.799645

CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1184815, Prediction : -10.887473

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.BrBr.BrBr

OrbPairId : 1184036, Prediction : -11.016209

CCC(=O)Nc1cc[cH:10][cH:11]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1169060, Prediction : -10.698542

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)Nc1cc[cH:10][cH:11]c1Br.BrBr.BrBr

OrbPairId : 1168282, Prediction : -10.788541

[H:20][N:21]([c:22]1cccc[c:23]1Br)C(=O)CC.CCC(=O)Nc1cc[cH:10][cH:11]c1Br.BrBr.BrBr

OrbPairId : 1161383, Prediction : -10.880225

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1cc[cH:10][cH:11]c1Br.BrBr.BrBr

OrbPairId : 1157460, Prediction : -9.703492

[H:20][N:21](c1cc[cH:10][cH:11]c1Br)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 1157310, Prediction : -12.928150

CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 1322352, Prediction : -9.255596

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)Nc1[cH:10][cH:11]ccc1Br.BrBr.BrBr

OrbPairId : 1321479, Prediction : -9.301008

[H:20][N:21](c1[cH:10][cH:11]ccc1Br)C(=O)CC.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 1321335, Prediction : -12.829665

[H:20][N:21]([c:22]1cccc[c:23]1Br)C(=O)CC.CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.BrBr.BrBr

OrbPairId : 1177289, Prediction : -11.137596

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.BrBr.BrBr

OrbPairId : 1173310, Prediction : -9.981031

[H:20][N:21](c1[cH:10][cH:11][cH:12][cH:13]c1Br)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 1173138, Prediction : -13.134414

[H:20][N:21](c1ccccc1Br)C(=O)CC.CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.BrBr.BrBr

OrbPairId : 1025341, Prediction : -11.304655

[H:20][N:21]([c:22]1cccc[c:23]1Br)C(=O)CC.CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.BrBr.BrBr

OrbPairId : 1018227, Prediction : -11.356349

[H:20][N:21](c1ccccc1Br)[C:22](=[O:23])CC.CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.BrBr.BrBr

OrbPairId : 1015210, Prediction : -10.170036

OPReactantPairId: 2807, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

C[C:10](=[C:11](NC)[O-:12])Br.CC(=C(NC)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 2073, Prediction : 12.400281

Neg data

CC(=[C:20]([NH:21]C)[O-:10])Br.CC(=C(NC)[O-])Br.BrBr.BrBr

OrbPairId : 3873976, Prediction : 15.695740

C[C:21](=[C:20](NC)[O-:10])Br.CC(=C(NC)[O-])Br.BrBr.BrBr

OrbPairId : 3873738, Prediction : 15.658456

OPReactantPairId: 1497, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data

CCC(=O)O[c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 2701, Prediction : -13.085484

Neg data

CCC(=O)Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8962463, Prediction : -2.057926

[H:20][CH:21](C)[C:22](=[O:23])Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 8962009, Prediction : -10.251998

CC[C:20](=[O:21])Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 8961996, Prediction : -4.249675

CCC(=O)[O:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 8899370, Prediction : -7.829699

CCC(=O)[O:12][c:11]1[cH:10]cc(cc1)Br.CC[C:20](=[O:21])Oc1ccc(cc1)Br.BrBr.BrBr

OrbPairId : 8897730, Prediction : -10.044557

CC[C:20](=[O:21])[O:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.BrBr.BrBr

OrbPairId : 8897708, Prediction : -11.176682

OPReactantPairId: 1906, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

c1c[cH:10][c:11]2ccccc2c1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1074, Prediction : -9.592278

Neg data

c1ccc2ccccc2c1.c1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1964764, Prediction : -2.679621

[cH:10]1cc[c:13]2cccc[c:12]2[cH:11]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1299286, Prediction : -7.416604

[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1153438, Prediction : -5.321457

[cH:12]1[cH:11][cH:10]c2ccccc2[cH:13]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1102980, Prediction : -7.056138

[cH:10]1ccc2ccccc2[cH:11]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1086908, Prediction : -5.958230

OPReactantPairId: 2745, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC[O-:10].CC[O-].c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 2005, Prediction : 4.791708

Neg data

CC[O-:10].CC[O-].[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl

OrbPairId : 3682175, Prediction : 5.975043

OPReactantPairId: 3233, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][NH2+:21]O.CC(NO)[OH:10].CC(NO)O.[NH3+]O

OrbPairId : 2963, Prediction : 2.171233

Neg data

[H:20][NH2+:21]O.CC([NH:10]O)O.CC(NO)O.[NH3+]O

OrbPairId : 5353663, Prediction : 7.882813

CC([NH:10]O)O.CC(NO)O.[NH3+:21][OH:20].[NH3+]O

OrbPairId : 5353525, Prediction : 6.090322

OPReactantPairId: 1489, ReactionConditionsId: 1

NumPos: 1, numNeg: 31

Pos data

c1[cH:10][c:11](c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 625, Prediction : -12.650801

Neg data

[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 306199, Prediction : -2.482895

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.BrBr.BrBr

OrbPairId : 306089, Prediction : -6.792930

[H:20][O:21]c1c[cH:10][c:11](cc1Br)[Br:12].c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 305986, Prediction : -12.155225

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.BrBr.BrBr

OrbPairId : 303182, Prediction : -6.146675

[H:20][O:21][c:22]1[cH:23][cH:10][c:11](cc1Br)[Br:12].c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 303056, Prediction : -10.518440

c1cc(c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 343153, Prediction : -2.679621

[H:20][O:21]c1ccc(cc1Br)Br.c1cc(c(cc1Br)Br)O.[Br:10]Br.BrBr

OrbPairId : 343089, Prediction : -6.878022

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc(c(cc1Br)Br)O.[Br:10]Br.BrBr

OrbPairId : 341731, Prediction : -6.842344

c1cc([c:11]([cH:10]c1Br)[Br:12])O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 283101, Prediction : -2.485975

[H:20][O:21]c1ccc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)[Br:12])O.BrBr.BrBr

OrbPairId : 283008, Prediction : -6.777143

[H:20][O:21]c1ccc([cH:10][c:11]1[Br:12])Br.c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 282904, Prediction : -12.183167

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)[Br:12])O.BrBr.BrBr

OrbPairId : 279794, Prediction : -6.135767

[H:20][O:21][c:22]1[cH:23]cc([cH:10][c:11]1[Br:12])Br.c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 279670, Prediction : -10.783449

c1[cH:10][c:11](c(cc1Br)Br)[OH:12].c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 260338, Prediction : -9.934784

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1[cH:10][c:11](c(cc1Br)Br)[OH:12].BrBr.BrBr

OrbPairId : 258174, Prediction : -12.295801

c1cc(c(cc1Br)Br)[OH:10].c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 253610, Prediction : 1.578268

[H:20][O:21]c1ccc(cc1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 253529, Prediction : -3.810825

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 251016, Prediction : -1.989357

[H:20][O:21][c:22]1ccc(c[c:23]1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 250508, Prediction : -10.186524

[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 110559, Prediction : -7.789062

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 110464, Prediction : -9.453967

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 107794, Prediction : -9.906383

c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 177704, Prediction : -8.256857

[H:20][O:21]c1ccc(cc1Br)Br.c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 177611, Prediction : -9.888914

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 175246, Prediction : -10.287359

c1cc([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 104072, Prediction : -6.003460

[H:20][O:21]c1ccc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 103989, Prediction : -7.620558

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 101107, Prediction : -8.242295

[cH:10]1cc(c(c[c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 29141, Prediction : -6.075326

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 29038, Prediction : -7.698419

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 25780, Prediction : -8.312999

OPReactantPairId: 3694, ReactionConditionsId: 2

NumPos: 1, numNeg: 19

Pos data

CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3484, Prediction : -9.159491

Neg data

[H:10][c:11]1ccc(cc1)C(C)C.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7600091, Prediction : -4.148766

[H:10][c:11]1cccc(c1)C(C)C.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7595084, Prediction : -5.608073

CC(C)[c:11]1cccc[cH:10]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7560794, Prediction : 2.608468

CC(C)c1ccc[cH:11][cH:10]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7550899, Prediction : 4.484394

CC(C)c1ccc[cH:10][cH:11]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7529363, Prediction : 3.920282

CC(C)c1cc[cH:11][cH:10]c1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7524264, Prediction : 0.180708

[H:10][c:11]1ccccc1C(C)C.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7590304, Prediction : -5.459578

CC(C)c1c[cH:10][cH:11][cH:12][cH:13]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7534751, Prediction : 2.480874

CC(C)c1c[cH:11][cH:10]cc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7495773, Prediction : 5.627897

CC(C)c1cc[cH:10][cH:11]c1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7507206, Prediction : 1.892171

CC(C)c1c[cH:13][cH:12][cH:11][cH:10]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7501412, Prediction : 2.893972

CC(C)c1[cH:10][cH:11]ccc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7447292, Prediction : 0.610957

CC(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7440973, Prediction : 6.097790

CC(C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7434552, Prediction : 6.413692

CC(C)c1c[cH:10][cH:11]cc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7472146, Prediction : 3.755914

CC(C)c1[cH:11][cH:10]ccc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7466361, Prediction : 0.221061

CC(C)[c:12]1[cH:13]cc[cH:10][cH:11]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7428104, Prediction : 2.383404

C[CH:13](C)[c:12]1ccc[cH:10][cH:11]1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7408756, Prediction : 3.027883

[CH3:13][CH:12](C)[c:11]1[cH:10]cccc1.CC(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7348073, Prediction : -6.523712

OPReactantPairId: 3720, ReactionConditionsId: 2

NumPos: 1, numNeg: 20

Pos data

CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3523, Prediction : -8.906136

Neg data

[H:10][c:11]1ccc(cc1)C(C)(C)C.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7661524, Prediction : -4.149952

[H:10][c:11]1cccc(c1)C(C)(C)C.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7657089, Prediction : -5.566675

[H:10][c:11]1ccccc1C(C)(C)C.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7652685, Prediction : -5.785123

CC(C)(C)[c:11]1cccc[cH:10]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7626745, Prediction : 2.312451

CC(C)(C)c1ccc[cH:11][cH:10]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7618745, Prediction : 4.168916

CC(C)(C)c1c[cH:10][cH:11][cH:12][cH:13]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7604547, Prediction : 1.932335

CC(C)(C)c1ccc[cH:10][cH:11]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7599846, Prediction : 3.432377

CC(C)(C)c1cc[cH:11][cH:10]c1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7595171, Prediction : 0.219818

CC(C)(C)c1cc[cH:10][cH:11]c1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7580469, Prediction : 1.890973

CC(C)(C)c1c[cH:13][cH:12][cH:11][cH:10]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7575353, Prediction : 2.523144

CC(C)(C)c1c[cH:10][cH:11]cc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7547676, Prediction : 3.800217

CC(C)(C)[c:12]1[cH:13]cc[cH:10][cH:11]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7507900, Prediction : 1.826448

CC(C)(C)c1c[cH:11][cH:10]cc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7570374, Prediction : 5.631024

C[C:13](C)(C)[c:12]1ccc[cH:10][cH:11]1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7490378, Prediction : 4.200850

[CH3:13][C:12](C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7422731, Prediction : -6.934002

CC(C)(C)c1[cH:10][cH:11]ccc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7525254, Prediction : 0.271151

CC(C)(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7519644, Prediction : 5.715539

CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7513814, Prediction : 6.204603

CC(C)(C)[c:11]1[cH:10]cccc1.CC(C)(C)c1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7513736, Prediction : -8.816621

CC(C)(C)c1[cH:11][cH:10]ccc1.CC(C)(C)c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7542386, Prediction : 0.263001

OPReactantPairId: 1596, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data

C[c:11]1ccc2ccccc2[cH:10]1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2680, Prediction : -4.071867

Neg data

Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1510302, Prediction : -2.057926

OPReactantPairId: 3166, ReactionConditionsId: 2

NumPos: 2, numNeg: 5

Pos data

C[C+:20]=O.C[C+]=O.c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 2750, Prediction : 26.012480

C[C+:20]=O.C[C+]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 2751, Prediction : 22.789778

Neg data

C[C+:20]=O.C[C+]=O.c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5523759, Prediction : 23.524390

C[C+:20]=O.C[C+]=O.c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5280240, Prediction : 23.602562

C[C+:20]=O.C[C+]=O.c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5167779, Prediction : 24.236652

C[C+:20]=O.C[C+]=O.[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5036543, Prediction : 24.241112

C[C+:20]=O.C[C+]=O.[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 4988601, Prediction : 23.439252

OPReactantPairId: 1706, ReactionConditionsId: 2

NumPos: 1, numNeg: 26

Pos data

CCC(=O)N[c:11]1[cH:10]cc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2710, Prediction : -14.406182

Neg data

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].BrBr.BrBr

OrbPairId : 1434771, Prediction : -12.952818

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].BrBr.BrBr

OrbPairId : 1422077, Prediction : -8.417743

[H:20][CH:21](C)[C:22](=[O:23])Nc1cc[c:11]([cH:10]c1Br)[Br:12].CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1421908, Prediction : -10.750784

CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1418044, Prediction : -1.592381

CCC(=O)Nc1[cH:10][cH:11]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1307155, Prediction : -12.789929

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1275379, Prediction : -13.940497

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1264359, Prediction : -11.762638

[H:20][CH:21](C)[C:22](=[O:23])Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1264159, Prediction : -14.131297

CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1260021, Prediction : -7.280852

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.BrBr.BrBr

OrbPairId : 1259106, Prediction : -12.252141

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.BrBr.BrBr

OrbPairId : 1248314, Prediction : -10.165409

[H:20][CH:21](C)[C:22](=[O:23])Nc1[cH:11][cH:10]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1248171, Prediction : -12.623715

CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1244864, Prediction : -5.417154

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1104677, Prediction : -11.930344

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1092786, Prediction : -9.872718

[H:20][CH:21](C)[C:22](=[O:23])Nc1cc[c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1092620, Prediction : -12.343599

CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1089022, Prediction : -5.172202

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.BrBr.BrBr

OrbPairId : 986580, Prediction : -11.489691

[H:20][CH:21](C)[C:22](=[O:23])N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 986411, Prediction : -13.865742

CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 982718, Prediction : -6.958901

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.BrBr.BrBr

OrbPairId : 996120, Prediction : -13.638709

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 570121, Prediction : -13.907913

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 565209, Prediction : -9.008890

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 563848, Prediction : -2.057926

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 556565, Prediction : -14.210750

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 556478, Prediction : -14.271937

OPReactantPairId: 2406, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C=C)([O-:10])[O:21]C(=O)C.CCOC(C=C)([O-])OC(=O)C

OrbPairId : 1629, Prediction : 22.551972

Neg data

CC[O:21][C:20](C=C)([O-:10])OC(=O)C.CCOC(C=C)([O-])OC(=O)C

OrbPairId : 2561539, Prediction : 22.851765

OPReactantPairId: 3712, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3508, Prediction : 5.353999

Neg data

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

OrbPairId : 8032685, Prediction : 17.127538

OPReactantPairId: 1476, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data

c1ccc2[cH:10][c:11](ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 2690, Prediction : -4.112783

Neg data

c1ccc2[cH:10][c:11](ccc2c1)[Br:12].c1ccc2cc(ccc2c1)Br.[Br:20][Br:21].BrBr

OrbPairId : 8980099, Prediction : -0.514119

c1ccc2cc(ccc2c1)Br.c1ccc2cc(ccc2c1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8837880, Prediction : -2.057926

OPReactantPairId: 1497, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

CCC(=O)O[c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 635, Prediction : -13.632457

Neg data

CCC(=O)Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 747943, Prediction : -2.679621

[H:20][CH:21](C)[C:22](=[O:23])Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 742726, Prediction : -10.812605

CC[C:20](=[O:21])Oc1ccc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 742600, Prediction : -4.910113

CCC(=O)[O:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 262451, Prediction : -8.500217

CCC(=O)[O:12][c:11]1[cH:10]cc(cc1)Br.CC[C:20](=[O:21])Oc1ccc(cc1)Br.BrBr.BrBr

OrbPairId : 253243, Prediction : -10.741175

CC[C:20](=[O:21])[O:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Oc1ccc(cc1)Br.BrBr.BrBr

OrbPairId : 253123, Prediction : -11.862130

OPReactantPairId: 1541, ReactionConditionsId: 2

NumPos: 1, numNeg: 15

Pos data

CO[c:11]1[cH:10]cc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 2676, Prediction : -12.481517

Neg data

COc1[cH:10][cH:11]c(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1212488, Prediction : -10.246029

COc1[cH:10][cH:11][c:12]([c:13]2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1030335, Prediction : -11.615208

COc1cc[c:13]([c:12]2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 973707, Prediction : -7.523063

COc1ccc([c:12]2[c:13]1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 936892, Prediction : -10.663068

COc1ccc(c2c1cc[cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 785736, Prediction : -9.152482

COc1ccc(c2c1[cH:10][cH:11][cH:12][cH:13]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 726692, Prediction : -6.391296

COc1ccc(c2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 707214, Prediction : -5.265922

COc1ccc(c2c1[cH:13][cH:12][cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 612372, Prediction : -10.793067

COc1ccc(c2c1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 594951, Prediction : -5.305685

COc1ccc(c2c1[cH:10][cH:11]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 525370, Prediction : -4.644364

COc1ccc([c:13]2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 456696, Prediction : -10.778624

CO[c:13]1ccc(c2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 421299, Prediction : -6.836023

CO[c:11]1ccc(c2[c:10]1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 386575, Prediction : -11.573961

C[O:12][c:11]1ccc(c2[c:10]1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 281937, Prediction : -8.989480

COc1ccc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 146184, Prediction : -2.057926

OPReactantPairId: 3714, ReactionConditionsId: 2

NumPos: 2, numNeg: 26

Pos data

c1c[cH:10][c:11](cc1)CBr.c1ccc(cc1)CBr.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3511, Prediction : -8.138594

[cH:10]1[cH:11][cH:12][c:13](cc1)CBr.c1ccc(cc1)CBr.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3510, Prediction : -9.229812

Neg data

[H:10][c:11]1ccccc1CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7550247, Prediction : -4.035889

[H:10][c:11]1cccc(c1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7545935, Prediction : -8.823967

[H:10][c:11]1ccc(cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7541590, Prediction : -4.151261

[H:10][CH:11](c1ccccc1)Br.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7562826, Prediction : -1.717449

c1ccc(cc1)[CH2:20][Br:21].c1ccc(cc1)CBr.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7531623, Prediction : -7.597114

c1ccc(cc1)[CH2:10][Br:11].c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7514051, Prediction : -6.958231

c1cc[c:11](cc1)[CH2:10]Br.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7508984, Prediction : -2.530306

c1c[cH:10][c:11](cc1)[CH2:12][Br:13].c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7518759, Prediction : -3.678012

c1ccc([cH:10][cH:11]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7469731, Prediction : 5.869676

c1cc[c:11]([cH:10]c1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7465243, Prediction : 4.009039

c1cc[c:12]([cH:11][cH:10]1)[CH2:13]Br.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7460695, Prediction : -3.185771

[cH:11]1ccc(c[cH:10]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7495554, Prediction : -2.923274

[cH:11]1[cH:10]cc([cH:13][cH:12]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7491299, Prediction : -0.374998

c1ccc([cH:11][cH:10]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7486999, Prediction : 1.198255

c1c[cH:13][c:12]([cH:11][cH:10]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7446454, Prediction : -0.505601

c1[cH:11][cH:10]c(cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7416325, Prediction : 2.081108

c1[cH:10][cH:11]c(cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7400947, Prediction : -2.863525

[cH:10]1[cH:11][cH:12][c:13](cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7426553, Prediction : 6.043786

[cH:10]1[cH:11][cH:12][c:13](cc1)CBr.c1ccc(cc1)[CH2:20][Br:21].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7425360, Prediction : -9.142421

c1c[cH:10][c:11](cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7421482, Prediction : 7.715793

c1c[cH:10][c:11](cc1)CBr.c1ccc(cc1)[CH2:20][Br:21].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7420340, Prediction : -7.751883

c1c[cH:10][c:11](cc1)[CH2:20][Br:21].c1ccc(cc1)CBr.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7420274, Prediction : -8.671689

[cH:11]1[cH:10]cc(cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7390551, Prediction : 1.011154

[cH:12]1[cH:13]cc([cH:10][cH:11]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7373100, Prediction : 4.274399

[cH:10]1[cH:11]cc(cc1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7367620, Prediction : 5.644956

[cH:10]1ccc(c[cH:11]1)CBr.c1ccc(cc1)CBr.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7362262, Prediction : 1.889651

OPReactantPairId: 2713, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C(CC[O-])C[CH:10]=[CH:11][O-:12].C(CC[O-])CC=C[O-].[Br:20][Br:21].BrBr

OrbPairId : 1968, Prediction : 5.050777

Neg data

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

OrbPairId : 3631160, Prediction : 5.135908

OPReactantPairId: 1499, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data

CCC(=O)O[c:11]1[cH:10]cc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 637, Prediction : -17.264528

Neg data

CCC(=O)Oc1[cH:10][cH:11]c(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 581825, Prediction : -15.435200

CCC(=O)Oc1[cH:10][cH:11][c:12]([cH:13]c1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 475303, Prediction : -16.978504

[H:20][CH:21](C)C(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 28465, Prediction : -15.953991

[H:20][CH:21](C)[C:22](=[O:23])Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 23223, Prediction : -11.011106

CC[C:20](=[O:21])Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 23086, Prediction : -5.112545

[CH3:21][CH2:20]C(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 22200, Prediction : -17.145766

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 21647, Prediction : -2.679621

CC[C:20](=[O:21])Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10][Br:11].BrBr

OrbPairId : 15095, Prediction : -16.686307

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 13575, Prediction : -14.596602

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 13461, Prediction : -14.683933

OPReactantPairId: 1513, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

Pos data

c1c[cH:10][c:11](cc1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 656, Prediction : -8.437952

[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 654, Prediction : -10.055744

Neg data

c1ccc(cc1)N.c1ccc(cc1)N.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 344325, Prediction : -2.679621

c1ccc(cc1)[NH2:10].c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 281070, Prediction : 3.430286

c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 289127, Prediction : -2.893303

c1ccc([cH:10][cH:11]1)N.c1ccc(cc1)N.[Br:20][Br:21].BrBr

OrbPairId : 196296, Prediction : -9.838053

OPReactantPairId: 1516, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

c1cc(c[cH:10][c:11]1N)Br.c1cc(ccc1N)Br.[Br:20][Br:21].BrBr

OrbPairId : 658, Prediction : -12.328787

Neg data

c1cc(ccc1N)Br.c1cc(ccc1N)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 339708, Prediction : -2.679621

c1cc(c[cH:10][c:11]1[NH2:12])Br.c1cc(ccc1N)Br.[Br:20][Br:21].BrBr

OrbPairId : 274421, Prediction : -7.566945

c1cc(ccc1[NH2:10])Br.c1cc(ccc1N)Br.[Br:20][Br:21].BrBr

OrbPairId : 267247, Prediction : 3.413653

OPReactantPairId: 1472, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C=C)([OH:10])[O:21]C(=O)C.CCOC(C=C)(O)OC(=O)C

OrbPairId : 606, Prediction : 13.624135

Neg data

CC[O:21][C:20](C=C)([OH:10])OC(=O)C.CCOC(C=C)(O)OC(=O)C

OrbPairId : 194232, Prediction : 13.933225

OPReactantPairId: 3703, ReactionConditionsId: 2

NumPos: 2, numNeg: 22

Pos data

C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3495, Prediction : -9.882288

C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3496, Prediction : -10.080215

Neg data

[H:10][c:11]1ccccc1C=C.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7694609, Prediction : -5.632367

[H:10][C:11](=C)c1ccccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7688810, Prediction : -2.187973

C=C[c:11]1cccc[cH:10]1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7665830, Prediction : 1.621251

[H:10][c:11]1ccc(cc1)C=C.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7705669, Prediction : -4.166735

C=Cc1ccc[cH:11][cH:10]1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7654740, Prediction : 4.320485

[H:10][CH:11]=Cc1ccccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7683058, Prediction : 1.688257

C=Cc1cc[cH:10][cH:11]c1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7603125, Prediction : 1.876390

C=Cc1c[cH:13][cH:12][cH:11][cH:10]1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7596214, Prediction : 2.728924

C=Cc1c[cH:11][cH:10]cc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7589502, Prediction : 5.604218

C=Cc1[cH:10][cH:11]ccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7525633, Prediction : 0.493978

C=C[c:13]1[cH:12][cH:11][cH:10]cc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7517855, Prediction : 5.253462

[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7492571, Prediction : 7.088050

[CH2:10]=[CH:11][c:12]1[cH:13]cccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7492403, Prediction : -9.143301

[CH2:10]=[CH:11][c:12]1cccc[cH:13]1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7474689, Prediction : 7.415820

[CH2:10]=[CH:11][c:12]1cccc[cH:13]1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7474529, Prediction : -8.031042

C=C[c:11]1[cH:10]cccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7509659, Prediction : 5.445308

[CH2:13]=[CH:12][c:11]1[cH:10]cccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7403100, Prediction : 3.357662

[CH2:11]=[CH:10]c1ccccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7391123, Prediction : 6.068745

[CH2:11]=[CH:10]c1ccccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7390960, Prediction : -9.469965

[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7365641, Prediction : 9.563016

[CH2:10]=[CH:11]c1ccccc1.C=Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7365454, Prediction : -4.430849

C=[CH:10][c:11]1ccccc1.C=Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7414340, Prediction : -3.164494

OPReactantPairId: 1713, ReactionConditionsId: 2

NumPos: 2, numNeg: 18

Pos data

CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2711, Prediction : -10.344525

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2712, Prediction : -13.103109

Neg data

CCC(=O)Nc1ccccc1Br.CCC(=O)Nc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8978304, Prediction : -2.057926

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 8977785, Prediction : -8.806902

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1[cH:13][cH:12][cH:11][cH:10]c1Br.BrBr.BrBr

OrbPairId : 8952433, Prediction : -11.540869

CCC(=O)Nc1[cH:11][cH:10]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8951983, Prediction : -5.579115

[H:20][CH:21](C)C(=O)Nc1ccccc1Br.CCC(=O)Nc1[cH:11][cH:10]ccc1Br.BrBr.BrBr

OrbPairId : 8951859, Prediction : -12.262849

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1[cH:11][cH:10]ccc1Br.BrBr.BrBr

OrbPairId : 8950575, Prediction : -10.154982

[H:20][CH:21](C)[C:22](=[O:23])Nc1[cH:11][cH:10]ccc1Br.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 8950560, Prediction : -12.610358

CCC(=O)Nc1[cH:10][cH:11]ccc1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8958396, Prediction : -8.645396

CCC(=O)Nc1[cH:13][cH:12][cH:11][cH:10]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8953669, Prediction : -7.229447

CCC(=O)Nc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8943478, Prediction : -10.296243

CCC(=O)Nc1cc[cH:10][cH:11]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8941744, Prediction : -10.096279

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1[cH:10][cH:11]ccc1Br.BrBr.BrBr

OrbPairId : 8957207, Prediction : -12.339480

CCC(=O)Nc1cc[cH:11][cH:10]c1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8934897, Prediction : -5.541532

[H:20][CH:21](C)C(=O)Nc1ccccc1Br.CCC(=O)Nc1cc[cH:11][cH:10]c1Br.BrBr.BrBr

OrbPairId : 8934781, Prediction : -12.078840

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)Nc1cc[cH:11][cH:10]c1Br.BrBr.BrBr

OrbPairId : 8933601, Prediction : -10.029981

[H:20][CH:21](C)[C:22](=[O:23])Nc1cc[cH:11][cH:10]c1Br.CCC(=O)Nc1ccccc1Br.BrBr.BrBr

OrbPairId : 8933589, Prediction : -12.491489

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1Br.CCC(=O)N[c:12]1[cH:11][cH:10]cc[c:13]1Br.BrBr.BrBr

OrbPairId : 8921057, Prediction : -11.475219

CCC(=O)N[c:12]1[cH:11][cH:10]cc[c:13]1Br.CCC(=O)Nc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 8922468, Prediction : -7.106249

OPReactantPairId: 3142, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

CO[c:11]1[cH:10]cc(cc1Br)Br.COc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2697, Prediction : -16.671759

Neg data

COc1[cH:10][cH:11]c(cc1Br)Br.COc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 5030306, Prediction : -14.771212

COc1[cH:10][cH:11][c:12]([cH:13]c1Br)Br.COc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 4986593, Prediction : -16.345332

COc1ccc(cc1Br)Br.COc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4863970, Prediction : -2.057926

COc1ccc(cc1Br)Br.COc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 4860787, Prediction : -14.210750

COc1ccc(cc1Br)Br.COc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 4860734, Prediction : -14.271937

OPReactantPairId: 2770, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]C(=O)C.CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 2035, Prediction : 5.929972

Neg data

[H:20][O:21][C:22](=[O:23])C.C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CC(=O)O

OrbPairId : 3745498, Prediction : 6.400194

OPReactantPairId: 1906, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data

c1c[cH:10][c:11]2ccccc2c1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 2669, Prediction : -9.042777

Neg data

c1ccc2ccccc2c1.c1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1377976, Prediction : -2.057926

[cH:10]1cc[c:13]2cccc[c:12]2[cH:11]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1152300, Prediction : -6.799074

c1cc[c:11]2cccc[c:10]2c1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1146501, Prediction : -6.772064

[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1094954, Prediction : -4.683668

[cH:12]1[cH:11][cH:10]c2ccccc2[cH:13]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1073655, Prediction : -6.436211

[cH:10]1ccc2ccccc2[cH:11]1.c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 1067411, Prediction : -5.326022

OPReactantPairId: 1455, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

CO[c:11]1ccc2ccccc2[cH:10]1.COc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 586, Prediction : -4.812967

Neg data

COc1ccc2ccccc2c1.COc1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1284594, Prediction : -2.679621

C[O:12][c:11]1ccc2ccccc2[cH:10]1.COc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 133378, Prediction : -0.659473

OPReactantPairId: 1524, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 668, Prediction : -9.548486

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 667, Prediction : -10.418691

Neg data

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 330657, Prediction : -10.219583

CC[O:12][c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 183186, Prediction : -3.730320

CCOc1ccccc1.CCOc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 78641, Prediction : -2.679621

OPReactantPairId: 2641, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 1889, Prediction : 11.403926

Neg data

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4359335, Prediction : 12.925344

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC[O-:10].CC[O-].c1ccc(cc1)CC(=O)CC(=O)Cl

OrbPairId : 4358439, Prediction : 12.893667

OPReactantPairId: 2920, ReactionConditionsId: 3

NumPos: 1, numNeg: 252

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 2199, Prediction : -24.209542

Neg data

[H:20][CH:21](CCCN)C(=O)O.[H:10][O:11]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6294842, Prediction : -23.863025

[H:20][NH:21]CCCCC(=O)O.[H:10][O:11]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6294655, Prediction : -22.759157

[H:10][O:11]C(=O)CCCCN.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6293159, Prediction : -14.031041

[H:20][CH:21](CCCN)[C:22](=[O:23])O.[H:10][O:11]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6293053, Prediction : -20.734742

[H:20][CH:21](CCCN)[C:22](=[O:23])[O:11][H:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6292931, Prediction : -23.697026

[H:10][O:11]C(=O)CCCCN.[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6292665, Prediction : -20.426989

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.[H:10][O:11]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6286155, Prediction : -23.709036

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.[H:10][O:11]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6280753, Prediction : -22.634061

[H:20][CH:21](CCCN)C(=O)O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6259723, Prediction : -19.631993

[H:20][CH:21](CCC[NH:11][H:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6259623, Prediction : -22.053371

[H:10][NH:11]CCCCC(=O)O.[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6259545, Prediction : -18.567231

[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6258609, Prediction : -21.041274

[H:10][NH:11]CCCC[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6258512, Prediction : -23.023697

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257299, Prediction : -17.851672

[H:10][NH:11]CCC[CH2:23][C:22](=O)[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257205, Prediction : -19.580959

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6255507, Prediction : -23.400669

[H:10][NH:11]CCCCC(=O)O.[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6254884, Prediction : -22.999833

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6253338, Prediction : -22.986388

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6252374, Prediction : -22.364003

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6251422, Prediction : -19.470321

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6246348, Prediction : -19.123400

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6243507, Prediction : -22.817468

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6242997, Prediction : -23.047399

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6167654, Prediction : -16.510681

[H:20][CH:21](CCCN)C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6167570, Prediction : -19.693815

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6167493, Prediction : -14.961712

[H:20][NH:21]CCCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6167415, Prediction : -16.700739

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166762, Prediction : -20.349823

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6166686, Prediction : -12.034989

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166426, Prediction : -17.074765

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166321, Prediction : 2.286926

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6166234, Prediction : -9.446064

[H:20][CH:21](CCCN)[C:22](=[O:23])[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6166138, Prediction : -12.525281

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6165915, Prediction : -6.731000

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6258256, Prediction : -22.631268

[H:10][NH:11]CCCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257996, Prediction : -11.417638

[H:10][NH:11]CCCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257898, Prediction : -13.479865

[H:20][CH:21](CCCN)[C:22](=[O:23])O.[H:10][NH:11]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6257783, Prediction : -17.368381

[H:20][CH:21](CCC[NH:11][H:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6257678, Prediction : -19.599524

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)[CH2:20][C:21](=O)O

OrbPairId : 6164992, Prediction : -19.117528

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)[CH2:20][C:21](=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6164907, Prediction : -22.236754

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 6164628, Prediction : -17.036184

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6164544, Prediction : -21.273017

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(C[CH2:21][NH2:20])CC(=O)O

OrbPairId : 6164154, Prediction : -23.644754

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6163977, Prediction : -21.532783

[H:23][CH:22](CCCC(=O)[OH:10])[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6163885, Prediction : -22.885371

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6163016, Prediction : -18.744691

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6162918, Prediction : -20.113014

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6161551, Prediction : -21.381904

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6161449, Prediction : -23.894641

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10]

OrbPairId : 6160668, Prediction : -18.928300

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 6160577, Prediction : -21.535232

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6159749, Prediction : -18.759449

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6154949, Prediction : -15.447048

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6116672, Prediction : -24.173167

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6116502, Prediction : -22.973239

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10].C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 6115659, Prediction : -23.096562

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6115255, Prediction : -12.480148

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6115147, Prediction : -20.504363

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10]

OrbPairId : 6114953, Prediction : -19.642369

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:11](=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6104129, Prediction : -22.848593

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6152790, Prediction : -18.973917

C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6152178, Prediction : -21.599593

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6152080, Prediction : -23.113029

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)[OH:10].C(CCN)CC(=O)O

OrbPairId : 6151546, Prediction : -20.951733

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5934771, Prediction : -10.648195

[H:20][CH:21](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5934687, Prediction : -13.026941

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5934616, Prediction : -8.979651

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933978, Prediction : -14.358999

[H:21][O:20]C(=O)CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933903, Prediction : -15.825480

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5933833, Prediction : -6.093982

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 5933767, Prediction : -7.945373

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933561, Prediction : -12.474175

[H:20][CH:21](CCC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933464, Prediction : -14.390134

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933367, Prediction : 6.492662

[H:20][O:21][C:22](=[O:23])CCCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933272, Prediction : 4.719331

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5933191, Prediction : -4.542785

[H:20][CH:21](CCC[NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5933098, Prediction : -6.760011

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5932868, Prediction : -2.593347

[H:20][O:21][C:22](=O)[CH2:23]CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5932788, Prediction : -4.214865

[H:21][CH:20](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5932395, Prediction : -19.467471

[H:21][CH:20](CCC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5932326, Prediction : -21.730837

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)[CH2:20][C:21](=O)O

OrbPairId : 5932093, Prediction : -13.372924

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 5932020, Prediction : -15.154938

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 5931770, Prediction : -11.234507

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CC[NH2:10])[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 5931694, Prediction : -13.319119

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(C[CH2:21][NH2:20])CC(=O)O

OrbPairId : 5931470, Prediction : -17.969902

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5931392, Prediction : -17.389713

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5930816, Prediction : -14.505056

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5929471, Prediction : -16.956078

[H:23][CH:22](CC[NH2:10])[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5929381, Prediction : -18.854630

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O

OrbPairId : 5928639, Prediction : -14.385486

[H:20][CH:21]([CH2:22][CH2:23]C[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5928546, Prediction : -16.340057

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5927753, Prediction : -13.079314

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5923859, Prediction : -18.898813

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5923777, Prediction : -10.605867

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5922345, Prediction : -24.149381

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921810, Prediction : -12.916112

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921480, Prediction : -21.389067

C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921275, Prediction : -15.986864

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5921185, Prediction : -18.881143

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC[NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5920717, Prediction : -16.616563

[H:11][NH:10]CCCCC(=O)O.[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 5918336, Prediction : -22.129153

[H:11][NH:10]CCCCC(=O)[O:20][H:21].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5918251, Prediction : -23.194304

[H:11][NH:10]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5918169, Prediction : -20.948470

[H:11][NH:10]CCCC[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5918083, Prediction : -22.962912

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5902608, Prediction : -19.223748

[H:20][CH:21](CC[CH2:11][NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5902533, Prediction : -21.639844

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5902461, Prediction : -18.038096

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)[CH2:20][C:21](=O)O

OrbPairId : 5899657, Prediction : -24.190989

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.[CH2:21](CCN)[CH2:20]C(=O)O

OrbPairId : 5899340, Prediction : -22.306033

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5898912, Prediction : -23.564374

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5898367, Prediction : -22.655560

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5897372, Prediction : -23.137452

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5896535, Prediction : -22.046666

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5895622, Prediction : -19.656231

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5890909, Prediction : -18.771571

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5888925, Prediction : -23.774053

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5888272, Prediction : -23.317511

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 5887767, Prediction : -23.118792

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5901820, Prediction : -21.764227

[H:21][O:20]C(=O)CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5901730, Prediction : -23.809059

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O.C(CCN)C[C:21](=O)[OH:20]

OrbPairId : 5901646, Prediction : -17.562224

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 5901561, Prediction : -19.630130

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5901331, Prediction : -21.920656

[H:20][CH:21](CC[CH2:11][NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5901239, Prediction : -23.732442

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5901134, Prediction : -7.348671

[H:20][O:21][C:22](=[O:23])CCC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5901032, Prediction : -9.361509

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900940, Prediction : -16.037478

[H:20][CH:21](CC[CH2:11][NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5900849, Prediction : -18.242933

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:11][NH2:10])CC(=O)O

OrbPairId : 5900599, Prediction : -15.439809

[H:20][O:21][C:22](=O)[CH2:23]CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 5900504, Prediction : -17.125825

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854940, Prediction : -16.713574

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854843, Prediction : -15.322544

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4854300, Prediction : -20.101629

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4854188, Prediction : -13.261771

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853967, Prediction : -18.911560

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853822, Prediction : -0.292807

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853692, Prediction : -11.818578

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4853451, Prediction : -10.391866

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 4852820, Prediction : -20.532801

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 4852593, Prediction : -17.912791

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:21][NH2:20])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4852242, Prediction : -23.019106

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4852124, Prediction : -22.193684

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4851509, Prediction : -20.643646

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4850378, Prediction : -21.815085

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4849707, Prediction : -19.723002

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4848314, Prediction : -20.868220

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4847820, Prediction : -18.247987

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4847702, Prediction : -22.429527

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4840566, Prediction : -23.627184

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4836796, Prediction : -16.256181

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4832956, Prediction : -20.328116

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4831821, Prediction : -22.656924

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4831588, Prediction : -22.763698

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4830356, Prediction : -21.607162

C1CCC(CC1)[N:10]=C=[N:21][CH:20]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4810636, Prediction : -22.050745

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4810435, Prediction : -18.185672

C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4810048, Prediction : -21.764773

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4809954, Prediction : -23.909748

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4809845, Prediction : -15.294586

[H:21][C:20]1(CCCCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4806391, Prediction : -16.540063

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4805997, Prediction : -19.325176

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4805165, Prediction : -21.475357

C1C[CH2:21][CH:20](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4805055, Prediction : -13.811433

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4804965, Prediction : -22.225768

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4803877, Prediction : -20.704842

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4803740, Prediction : -23.448740

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800400, Prediction : -16.013109

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4800280, Prediction : -14.870700

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799713, Prediction : -18.455227

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4799595, Prediction : -14.380029

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799370, Prediction : -19.548584

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799233, Prediction : -4.580693

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4799105, Prediction : -13.526861

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4798879, Prediction : -13.094619

[H:21][CH:20](CCCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4798505, Prediction : -23.535959

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 4798272, Prediction : -21.414710

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 4798039, Prediction : -19.468168

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:21][NH2:20])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4797723, Prediction : -21.848718

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4797602, Prediction : -21.246020

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4797063, Prediction : -20.378146

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4796080, Prediction : -20.685629

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4795498, Prediction : -19.610165

[H:20][C:21]1(CCCCC1)N=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4794278, Prediction : -19.696835

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4793875, Prediction : -16.434324

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4793751, Prediction : -19.478241

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4786562, Prediction : -23.093230

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4782679, Prediction : -16.026666

[H:21][C:20]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4779223, Prediction : -13.993367

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4778868, Prediction : -21.094385

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4777735, Prediction : -22.796801

C1C[CH2:21][CH:20](CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4777567, Prediction : -13.515162

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4777463, Prediction : -20.831377

[H:23][CH:22]1CCCC[C:21]1([H:20])[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4777329, Prediction : -23.392088

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4776279, Prediction : -20.721665

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4776137, Prediction : -23.114293

[H:20][CH:21](CCCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772462, Prediction : -18.501653

[H:20][NH:21]CCCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4772333, Prediction : -17.345340

[H:21][O:20]C(=O)CCCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771742, Prediction : -21.043925

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4771612, Prediction : -16.810021

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771359, Prediction : -21.385785

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771182, Prediction : -6.523337

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4771026, Prediction : -15.349897

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4770757, Prediction : -14.793173

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 4769999, Prediction : -23.621802

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 4769724, Prediction : -21.351083

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:21][NH2:20])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4769329, Prediction : -24.009309

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4769195, Prediction : -23.070543

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4768487, Prediction : -22.158006

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4767220, Prediction : -22.605142

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4738897, Prediction : -23.920019

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4737119, Prediction : -23.310054

[H:20][C:21]1(CCCCC1)N=C=[N:10][CH:11]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4735830, Prediction : -23.936931

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4735336, Prediction : -20.938311

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10][CH:11]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4723678, Prediction : -22.434689

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4723057, Prediction : -20.066961

[H:20][CH:21](CCCN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4826314, Prediction : -15.802143

[H:20][NH:21]CCCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4826214, Prediction : -14.268642

[H:21][O:20]C(=O)CCCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825709, Prediction : -19.267704

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4825599, Prediction : -12.292499

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825409, Prediction : -17.466645

[H:20][O:21][C:22](=[O:23])CCCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825278, Prediction : 1.837797

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4825147, Prediction : -9.829078

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4824913, Prediction : -7.630908

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)[CH2:20][C:21](=O)O.C(CCN)CC(=O)O

OrbPairId : 4824371, Prediction : -19.669574

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 4824160, Prediction : -16.360191

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[CH2:21][NH2:20])CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4823876, Prediction : -22.298409

[H:23][CH:22](CCCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4823787, Prediction : -21.325825

[H:20][NH:21][CH2:22][CH2:23]CCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4823277, Prediction : -19.031601

[H:23][CH:22](CCN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4822382, Prediction : -20.967307

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4821863, Prediction : -18.937477

[H:20][C:21]1(CCCCC1)N=C=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4820763, Prediction : -20.752358

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4820364, Prediction : -17.618503

[H:20][C:21]1(CCCCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4820269, Prediction : -21.001944

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4813940, Prediction : -23.067844

[H:20][CH:21]([CH2:22][CH2:23]CN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4766518, Prediction : -21.493749

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12][CH:13]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4764972, Prediction : -21.670007

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4764378, Prediction : -18.950989

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4753178, Prediction : -18.149884

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4749027, Prediction : -23.257908

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4747890, Prediction : -22.791438

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CCN)CC(=O)O.C(CCN)CC(=O)O

OrbPairId : 4746807, Prediction : -22.607096

[H:20][CH:21](CCCN)C(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4742287, Prediction : -20.767070

[H:20][NH:21]CCCCC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4742187, Prediction : -19.624534

[H:21][O:20]C(=O)CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741627, Prediction : -23.320146

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)C[C:21](=O)[OH:20].C(CCN)CC(=O)O

OrbPairId : 4741514, Prediction : -19.650089

[H:20][CH:21](CCCN)[C:22](=O)[OH:23].C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741320, Prediction : -23.361764

[H:20][O:21][C:22](=[O:23])CCCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741179, Prediction : -9.620197

[H:20][CH:21](CCCN)[C:22](=[O:23])O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4741046, Prediction : -17.645316

[H:20][O:21][C:22](=O)[CH2:23]CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CCN)CC(=O)O

OrbPairId : 4740797, Prediction : -17.241269

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21](CCN)[CH2:20]C(=O)O.C(CCN)CC(=O)O

OrbPairId : 4739924, Prediction : -24.004793

OPReactantPairId: 2763, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CC(=O)O[C:20](=[O:21])C=C.CC(=O)OC(=O)C=C

OrbPairId : 2367, Prediction : 4.887672

C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 2366, Prediction : 7.015862

Neg data

CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4106528, Prediction : 6.734654

OPReactantPairId: 3724, ReactionConditionsId: 2

NumPos: 2, numNeg: 49

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3528, Prediction : -5.342743

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3530, Prediction : -8.187915

Neg data

[H:10][c:11]1ccc(c2c1cccc2)C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7790852, Prediction : -3.401156

[H:10][c:11]1cccc2c1cccc2C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7787461, Prediction : -3.436458

[H:10][c:11]1ccc2c(cccc2c1)C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7784041, Prediction : -3.980650

[H:10][c:11]1cc(c2ccccc2c1)C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7794352, Prediction : -5.516434

[H:10][c:11]1ccc2cccc(c2c1)C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7780399, Prediction : -3.935413

[H:10][c:11]1cccc2c1c(ccc2)C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7776739, Prediction : -3.058056

[H:10][c:11]1ccc2ccccc2c1C.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7797874, Prediction : -5.585699

C[c:11]1[cH:10]ccc2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7761336, Prediction : -1.983948

Cc1[cH:10][cH:11]cc2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7753533, Prediction : 8.616336

Cc1[cH:10][cH:11]cc2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7753490, Prediction : -6.691982

C[c:11]1[cH:12][cH:13]cc2[c:10]1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7757442, Prediction : 3.351816

Cc1c[cH:10][cH:11]c2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7733869, Prediction : -3.847378

Cc1c[cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7721820, Prediction : -1.919312

Cc1[cH:11][cH:10]cc2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7737744, Prediction : 7.624618

Cc1[cH:11][cH:10]cc2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7737702, Prediction : -7.939887

Cc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7717364, Prediction : 7.048834

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7712793, Prediction : 10.867844

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7712735, Prediction : -4.506201

Cc1ccc[c:12]2[c:13]1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7693723, Prediction : 3.672166

Cc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7703253, Prediction : 7.247459

Cc1ccc[c:11]2c1ccc[cH:10]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7664114, Prediction : -2.205422

Cc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7658390, Prediction : 7.738896

Cc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7658315, Prediction : -7.901607

Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7652545, Prediction : 10.548798

Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7652484, Prediction : -4.825641

Cc1cccc2c1c[cH:10][cH:11]c2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7602110, Prediction : -2.045898

Cc1cccc2c1c[cH:11][cH:10]c2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7621988, Prediction : -2.087594

Cc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7594971, Prediction : 8.640209

Cc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7594878, Prediction : -6.962079

Cc1cccc2c1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7588217, Prediction : 10.088507

Cc1cccc2c1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7588149, Prediction : -5.262329

Cc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7634529, Prediction : 8.959401

Cc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7634446, Prediction : -6.635737

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7628286, Prediction : 10.039901

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7628233, Prediction : -5.311088

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7558331, Prediction : 10.881976

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7558243, Prediction : -4.478695

Cc1cccc2[c:11]1[cH:10]ccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7550778, Prediction : -1.779043

Cc1cc[cH:10][c:11]2[c:12]1[cH:13]ccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7543377, Prediction : 1.024479

Cc1cccc2[c:10]1[cH:11]ccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7535852, Prediction : -5.966001

Cc1ccc[c:11]2[c:10]1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7520829, Prediction : -4.602053

C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7512357, Prediction : 8.980984

C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7512238, Prediction : -6.682996

C[c:11]1cccc2[c:10]1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7495664, Prediction : 7.368903

C[c:11]1cccc2[c:10]1cccc2.Cc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7495576, Prediction : -7.031931

Cc1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7528167, Prediction : 3.734219

C[c:12]1[cH:11][cH:10]cc2[c:13]1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7486883, Prediction : 6.306895

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7503953, Prediction : 10.266659

[CH3:13][c:12]1[cH:11][cH:10]cc2c1cccc2.Cc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7459919, Prediction : -6.476402

OPReactantPairId: 1518, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

c1[cH:10][c:11](c(cc1Br)Br)N.c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 660, Prediction : -13.122390

Neg data

c1[cH:10][c:11](c(cc1Br)Br)[NH2:12].c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 293872, Prediction : -11.113161

c1cc(c(cc1Br)Br)[NH2:10].c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 286125, Prediction : 3.173238

c1c[c:11](c(cc1Br)Br)[NH2:10].c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 264506, Prediction : -12.661933

c1cc([c:10]([cH:11]c1Br)Br)N.c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 162707, Prediction : -8.727751

[cH:13]1cc([c:10]([cH:11][c:12]1Br)Br)N.c1cc(c(cc1Br)Br)N.[Br:20][Br:21].BrBr

OrbPairId : 99515, Prediction : -10.597689

c1cc(c(cc1Br)Br)N.c1cc(c(cc1Br)Br)N.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 43385, Prediction : -2.679621

OPReactantPairId: 1723, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[C:11](=[CH2:10])Br.CC(=C)Br.[OH3+]

OrbPairId : 881, Prediction : 11.140751

Neg data

[H:20][OH2+:21].C[C:11](=[CH2:10])[Br:12].CC(=C)Br.[OH3+]

OrbPairId : 596580, Prediction : 11.762673

OPReactantPairId: 1596, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[c:11]1ccc2ccccc2[cH:10]1.Cc1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 745, Prediction : -4.712622

Neg data

Cc1ccc2ccccc2c1.Cc1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1420451, Prediction : -2.679621

OPReactantPairId: 1487, ReactionConditionsId: 1

NumPos: 1, numNeg: 24

Pos data

c1cc(c[cH:10][c:11]1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 623, Prediction : -11.741962

Neg data

c1c[c:11]([cH:10]cc1O)[Br:12].c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8901866, Prediction : -3.921455

[H:20][O:21]c1ccc(cc1)Br.c1cc(c[cH:10][c:11]1[OH:12])Br.BrBr.BrBr

OrbPairId : 8899208, Prediction : -10.597183

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(c[cH:10][c:11]1[OH:12])Br.BrBr.BrBr

OrbPairId : 8898916, Prediction : -9.970900

c1cc(c[cH:10][c:11]1[OH:12])Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8898052, Prediction : -6.276204

[H:20][O:21]c1ccc(cc1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 8898039, Prediction : -3.429558

[H:20][O:21][c:22]1ccc(c[cH:23]1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 8897797, Prediction : -9.876917

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 8897750, Prediction : -1.778593

c1cc(ccc1[OH:10])Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8896803, Prediction : 1.832920

[H:20][O:21]c1ccc(cc1)Br.c1c[c:11]([cH:10]cc1O)[Br:12].BrBr.BrBr

OrbPairId : 8903155, Prediction : -8.356237

[H:20][O:21]c1cc[c:11]([cH:10]c1)[Br:12].c1cc(ccc1O)Br.BrBr.BrBr

OrbPairId : 8903139, Prediction : -10.759505

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1c[c:11]([cH:10]cc1O)[Br:12].BrBr.BrBr

OrbPairId : 8902691, Prediction : -8.073620

[H:20][O:21][c:22]1cc[c:11]([cH:10][cH:23]1)[Br:12].c1cc(ccc1O)Br.BrBr.BrBr

OrbPairId : 8902671, Prediction : -10.293939

[cH:11]1[cH:10]c(c[cH:13][c:12]1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8887950, Prediction : -11.384411

[H:20][O:21]c1ccc(cc1)Br.c1c[c:11]([cH:10]cc1O)Br.BrBr.BrBr

OrbPairId : 8874169, Prediction : -10.382222

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1c[c:11]([cH:10]cc1O)Br.BrBr.BrBr

OrbPairId : 8873642, Prediction : -11.290848

c1c[c:11]([cH:10]cc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8872591, Prediction : -9.732633

[cH:11]1[cH:10]c(ccc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8851982, Prediction : -9.905386

[H:20][O:21]c1ccc(cc1)Br.c1cc(ccc1O)Br.[Br:10]Br.BrBr

OrbPairId : 8837617, Prediction : -6.769152

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(ccc1O)Br.[Br:10]Br.BrBr

OrbPairId : 8837215, Prediction : -6.856469

c1cc(ccc1O)Br.c1cc(ccc1O)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8836287, Prediction : -2.679621

[H:20][O:21]c1ccc(cc1)Br.[cH:13]1[cH:12][c:11]([cH:10]cc1O)Br.BrBr.BrBr

OrbPairId : 8856563, Prediction : -11.722700

[cH:13]1[cH:12][c:11]([cH:10]cc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 8854518, Prediction : -11.279080

[H:20][O:21]c1ccc(cc1)Br.[cH:11]1[cH:10]c(ccc1O)Br.BrBr.BrBr

OrbPairId : 8854484, Prediction : -10.476526

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.[cH:11]1[cH:10]c(ccc1O)Br.BrBr.BrBr

OrbPairId : 8853778, Prediction : -11.377137

OPReactantPairId: 3141, ReactionConditionsId: 2

NumPos: 3, numNeg: 4

Pos data

CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2689, Prediction : -10.859582

CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2695, Prediction : -12.882091

CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2693, Prediction : -13.569322

Neg data

COc1ccccc1Br.COc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 5097535, Prediction : -2.057926

COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 5028889, Prediction : -10.684202

COc1[cH:10][cH:11][cH:12][cH:13]c1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 4984060, Prediction : -12.287217

COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 4979221, Prediction : -10.140690

OPReactantPairId: 3706, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

[H:20][NH+:21](CC)CC.CC[NH2+]CC.CCN(CC)C(C)(C)[OH:10].CCN(CC)C(C)(C)O

OrbPairId : 3499, Prediction : 5.290734

Neg data

[H:20][NH+:21](CC)CC.CC[NH2+]CC.CC[N:10](CC)C(C)(C)O.CCN(CC)C(C)(C)O

OrbPairId : 7393520, Prediction : 6.209775

C[CH2:20][NH2+:21]CC.CC[NH2+]CC.CC[N:10](CC)C(C)(C)O.CCN(CC)C(C)(C)O

OrbPairId : 7392289, Prediction : 5.324835

OPReactantPairId: 3149, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

CO[c:13]1cc([cH:10][cH:11][c:12]1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2725, Prediction : -14.196535

Neg data

COc1[cH:10][c:11](ccc1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5090793, Prediction : -12.880148

COc1cc([cH:10][cH:11]c1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5027617, Prediction : -13.580865

CO[c:21]1[cH:22][c:23](cc[c:20]1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:10]Br.BrBr

OrbPairId : 4877290, Prediction : -12.098180

CO[c:21]1cc(cc[c:20]1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:10]Br.BrBr

OrbPairId : 4875654, Prediction : -12.713701

COc1cc(ccc1Br)[N+](=O)[O-].COc1cc(ccc1Br)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4874846, Prediction : -2.057926

OPReactantPairId: 2601, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1847, Prediction : 10.414708

Neg data

CC[O-:10].CC[O-].C[C:20](=[O:21])CBr.CC(=O)CBr

OrbPairId : 3234742, Prediction : 10.707935

OPReactantPairId: 1541, ReactionConditionsId: 1

NumPos: 1, numNeg: 15

Pos data

CO[c:11]1[cH:10]cc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 687, Prediction : -13.033552

Neg data

COc1[cH:10][cH:11]c(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1203700, Prediction : -10.846930

COc1[cH:10][cH:11][c:12]([c:13]2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 1022357, Prediction : -12.200881

COc1ccc([c:12]2[c:13]1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 929826, Prediction : -11.210960

COc1cc[c:13]([c:12]2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 966969, Prediction : -8.134540

COc1ccc(c2c1cc[cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 779763, Prediction : -9.761761

COc1ccc(c2c1[cH:10][cH:11][cH:12][cH:13]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 720790, Prediction : -7.011904

COc1ccc(c2c1cc[cH:10][cH:11]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 701172, Prediction : -5.898589

COc1ccc(c2c1[cH:13][cH:12][cH:11][cH:10]2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 607291, Prediction : -11.383387

COc1ccc(c2c1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 589649, Prediction : -5.938059

COc1ccc(c2c1[cH:10][cH:11]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 520390, Prediction : -5.282781

CO[c:13]1ccc(c2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 416925, Prediction : -7.453287

COc1ccc([c:13]2[c:12]1[cH:11][cH:10]cc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 452186, Prediction : -11.325657

CO[c:11]1ccc(c2[c:10]1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 382778, Prediction : -12.134161

C[O:12][c:11]1ccc(c2[c:10]1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 278176, Prediction : -9.665198

COc1ccc(c2c1cccc2)Br.COc1ccc(c2c1cccc2)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 143044, Prediction : -2.679621

OPReactantPairId: 1508, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2705, Prediction : -4.873431

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2708, Prediction : -4.675525

Neg data

c1ccc2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1387683, Prediction : -2.057926

OPReactantPairId: 2933, ReactionConditionsId: 3

NumPos: 1, numNeg: 159

Pos data

CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 2210, Prediction : -24.313936

Neg data

[H:10][O:11]C(=O)C.[H:20][O:21][C:22](=[O:23])C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718675, Prediction : -14.009129

[H:20][CH2:21][C:22](=[O:23])O.[H:10][O:11]C(=O)C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718631, Prediction : -21.444148

[H:10][O:11]C(=O)C.[H:20][O:21][C:22](=O)[CH3:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718504, Prediction : -20.428166

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.[H:10][O:11]C(=O)C.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4718075, Prediction : -23.779486

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.[H:10][O:11]C(=O)C.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4716318, Prediction : -22.695438

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4702313, Prediction : -21.037667

C[C:11](=O)[OH:10].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693519, Prediction : -23.050648

[H:20][O:21][C:22](=[O:23])C.C[C:11](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693383, Prediction : -12.460343

[H:20][CH2:21][C:22](=[O:23])O.C[C:11](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693351, Prediction : -21.203109

[H:20][O:21][C:22](=O)[CH3:23].C[C:11](=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4693267, Prediction : -19.654384

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C[C:11](=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4691125, Prediction : -22.913232

[H:20][O:21]C(=[O:10])C.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689359, Prediction : -6.738391

[H:20][CH2:21]C(=O)O.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689322, Prediction : -20.433021

[H:20][CH2:21]C(=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689297, Prediction : -23.599076

[H:21][O:20]C(=O)C.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689251, Prediction : -23.028599

CC(=[O:10])O.C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689173, Prediction : -15.933093

C[C:21](=[O:10])[OH:20].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689140, Prediction : -19.754380

[H:20][CH2:21][C:22](=O)[OH:23].CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689063, Prediction : -20.510899

[H:20][CH2:21][C:22](=[O:10])[OH:23].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4689025, Prediction : -23.111961

[H:20][O:21][C:22](=[O:23])C.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688959, Prediction : -0.413954

[H:20][CH2:21][C:22](=[O:23])O.CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688919, Prediction : -13.849017

[H:20][O:21][C:22](=O)[CH3:23].CC(=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688854, Prediction : -9.572935

[H:20][O:21][C:22](=[O:10])[CH3:23].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688806, Prediction : -12.503581

CC(=[O:10])O.[CH3:20][C:21](=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688641, Prediction : -20.906153

[CH3:20][C:21](=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688607, Prediction : -24.178404

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4688381, Prediction : -21.707250

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4686785, Prediction : -18.385890

CC(=[O:10])O.CC(=O)O.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4686053, Prediction : -22.758149

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4685471, Prediction : -23.442148

[H:20][CH2:21]C(=O)O.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684852, Prediction : -21.303079

[H:21][O:20]C(=O)C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684762, Prediction : -22.728544

C[C:11](=[O:10])O.C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684701, Prediction : -17.621076

[H:20][CH2:21][C:22](=O)[OH:23].C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684633, Prediction : -22.752122

[H:20][O:21][C:22](=[O:23])C.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684588, Prediction : -6.020673

[H:20][CH2:21][C:22](=[O:23])O.C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684552, Prediction : -16.911023

[H:20][O:21][C:22](=O)[CH3:23].C[C:11](=[O:10])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684449, Prediction : -14.342306

C[C:11](=[O:10])O.[CH3:20][C:21](=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684292, Prediction : -22.583433

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C[C:11](=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4684050, Prediction : -21.326500

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C[C:11](=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4682317, Prediction : -19.695158

C[C:11](=[O:10])O.CC(=O)O.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4681576, Prediction : -24.274609

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C[C:11](=[O:10])O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4681109, Prediction : -23.959119

[H:13][CH2:12][C:11](=[O:10])O.[H:20][O:21][C:22](=[O:23])C.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4666853, Prediction : -19.982734

[H:13][CH2:12][C:11](=[O:10])O.[H:20][O:21][C:22](=O)[CH3:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4666721, Prediction : -24.032428

[H:21][O:20]C(=O)C.C[C:11](=[O:10])[OH:12].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4710109, Prediction : -22.502343

C[C:11](=[O:10])[OH:12].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4710063, Prediction : -14.834905

C[C:11](=[O:10])[OH:12].[CH3:20][C:21](=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4709711, Prediction : -20.004768

C[C:11](=[O:10])[OH:12].CC(=O)O.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4706897, Prediction : -21.748795

C[C:11](=[O:10])[OH:12].CC(=O)O.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4706668, Prediction : -24.251961

[H:20][CH2:21]C(=O)O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705845, Prediction : -17.321449

[H:20][CH2:21]C(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705811, Prediction : -20.809133

[H:21][O:20]C(=O)C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705754, Prediction : -19.958737

CC(=O)[OH:10].C[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705725, Prediction : -11.954748

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705636, Prediction : -17.718340

[H:20][O:21][C:22](=[O:23])C.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705596, Prediction : 2.302342

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705562, Prediction : -10.704011

[H:20][CH2:21][C:22](=[O:23])[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705530, Prediction : -14.067400

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705446, Prediction : -6.783939

[H:21][CH2:20]C(=O)O.CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705311, Prediction : -23.180526

CC(=O)[OH:10].[CH3:20][C:21](=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705261, Prediction : -17.144524

[CH3:20][C:21](=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705223, Prediction : -20.781253

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4705013, Prediction : -18.869569

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4703435, Prediction : -15.549188

CC(=O)[OH:10].CC(=O)O.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4702740, Prediction : -19.082643

CC(=O)[OH:10].CC(=O)O.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4702548, Prediction : -21.705362

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)[OH:10].CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4702505, Prediction : -23.190759

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375445, Prediction : -17.440368

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375388, Prediction : -19.636147

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375346, Prediction : -13.076905

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375251, Prediction : -19.479795

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375199, Prediction : -0.165464

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375137, Prediction : -12.386600

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4375033, Prediction : -9.875167

[H:21][CH2:20]C(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4374941, Prediction : -23.020395

[CH3:20][C:21](=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4374894, Prediction : -18.413211

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4374480, Prediction : -20.868220

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4374309, Prediction : -18.247987

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4374259, Prediction : -22.429527

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4371542, Prediction : -23.627184

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4370242, Prediction : -16.256181

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2

OrbPairId : 4368642, Prediction : -20.328116

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2

OrbPairId : 4368218, Prediction : -22.656924

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4368133, Prediction : -22.763698

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4367688, Prediction : -21.607162

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4366102, Prediction : -16.545976

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4366043, Prediction : -18.770571

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4366000, Prediction : -12.095323

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365930, Prediction : -18.047361

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365887, Prediction : 1.970656

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365838, Prediction : -10.940255

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365756, Prediction : -7.574488

[H:21][CH2:20]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365653, Prediction : -22.085301

[CH3:20][C:21](=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365612, Prediction : -17.457653

[H:20][C:21]1(CCCCC1)N=C=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365247, Prediction : -20.752358

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4365104, Prediction : -17.618503

[H:20][C:21]1(CCCCC1)[N:10]=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4365048, Prediction : -21.001944

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357485, Prediction : -20.202862

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357434, Prediction : -4.456010

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357390, Prediction : -13.909617

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357309, Prediction : -13.022549

[H:21][CH2:20]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357212, Prediction : -21.317682

[CH3:20][C:21](=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357176, Prediction : -19.228590

[H:20][C:21]1(CCCCC1)N=[C:11]=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4356789, Prediction : -19.696835

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2

OrbPairId : 4356628, Prediction : -16.434324

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4356585, Prediction : -19.478241

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=[C:11]=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4353940, Prediction : -23.093230

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2

OrbPairId : 4352461, Prediction : -16.026666

[H:21][C:20]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4351047, Prediction : -13.993367

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2

OrbPairId : 4350864, Prediction : -21.094385

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2

OrbPairId : 4350456, Prediction : -22.796801

CC(=O)O.CC(=O)O.C1C[CH2:21][CH:20](CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4350404, Prediction : -13.515162

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2

OrbPairId : 4350361, Prediction : -20.831377

[H:23][CH:22]1CCCC[C:21]1([H:20])[N:10]=[C:11]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4350280, Prediction : -23.392088

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2

OrbPairId : 4349847, Prediction : -20.721665

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4349784, Prediction : -23.114293

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348196, Prediction : -19.294635

[H:21][O:20]C(=O)C.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348108, Prediction : -20.636876

C[C:21](=O)[OH:20].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4348050, Prediction : -16.666600

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347957, Prediction : -22.010980

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347899, Prediction : -6.402096

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347833, Prediction : -15.974222

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347732, Prediction : -14.728088

[H:21][CH2:20]C(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347625, Prediction : -23.776898

[CH3:20][C:21](=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347580, Prediction : -21.521004

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12][CH:13]2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4347087, Prediction : -21.670007

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4346898, Prediction : -18.950989

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4342407, Prediction : -18.149884

CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2

OrbPairId : 4340983, Prediction : -23.257908

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4340617, Prediction : -22.791438

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2

OrbPairId : 4340201, Prediction : -22.607096

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338415, Prediction : -21.586954

[H:21][O:20]C(=O)C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338323, Prediction : -22.925752

C[C:21](=O)[OH:20].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338294, Prediction : -19.517110

[H:20][CH2:21][C:22](=O)[OH:23].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338177, Prediction : -24.008039

[H:20][O:21][C:22](=[O:23])C.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338123, Prediction : -9.502315

[H:20][CH2:21][C:22](=[O:23])O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4338082, Prediction : -18.290835

[H:20][O:21][C:22](=O)[CH3:23].CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4337986, Prediction : -17.175232

[CH3:20][C:21](=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4337843, Prediction : -24.098157

[H:20][C:21]1(CCCCC1)N=C=[N:10][CH:11]2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4337458, Prediction : -23.936931

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4337295, Prediction : -20.938311

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10][CH:11]2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4333280, Prediction : -22.434689

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4362707, Prediction : -23.067844

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=[N:21][CH:20]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4361642, Prediction : -22.050745

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10]C2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4361521, Prediction : -18.185672

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4361366, Prediction : -21.764773

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2

OrbPairId : 4361322, Prediction : -23.909748

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4361282, Prediction : -15.294586

[H:21][C:20]1(CCCCC1)[N:10]=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4360028, Prediction : -16.540063

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2

OrbPairId : 4359887, Prediction : -19.325176

CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2

OrbPairId : 4359545, Prediction : -21.475357

CC(=O)O.CC(=O)O.C1C[CH2:21][CH:20](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4359505, Prediction : -13.811433

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4359468, Prediction : -22.225768

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4359050, Prediction : -20.704842

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4358997, Prediction : -23.448740

[H:20][CH2:21]C(=O)O.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357696, Prediction : -16.823561

[H:21][O:20]C(=O)C.CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357604, Prediction : -18.039092

C[C:21](=O)[OH:20].CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 4357574, Prediction : -14.236251

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4333032, Prediction : -20.066961

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4331299, Prediction : -24.260526

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.CC(=O)O.CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2

OrbPairId : 4330953, Prediction : -24.233068

OPReactantPairId: 1528, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

CCO[c:11]1[cH:10]cc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 672, Prediction : -17.141495

Neg data

CCOc1[cH:10][cH:11]c(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 444101, Prediction : -15.308609

CCOc1[cH:10][cH:11][c:12]([cH:13]c1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 360297, Prediction : -16.863960

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 99016, Prediction : -2.679621

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 93139, Prediction : -14.596602

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 93055, Prediction : -14.683933

OPReactantPairId: 1842, ReactionConditionsId: 1

NumPos: 2, numNeg: 13

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1010, Prediction : -6.771989

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1006, Prediction : -9.757353

Neg data

c1cc[c:10]2c(c1)ccc[c:11]2[Br:12].c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1813856, Prediction : -5.357919

[cH:11]1[cH:12][cH:13]c2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1708790, Prediction : -7.004351

c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1691616, Prediction : -5.887968

c1cc[c:10]2c(c1)ccc[c:11]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1493711, Prediction : -7.977760

c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1527582, Prediction : -8.127427

c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1320162, Prediction : -5.857268

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1171987, Prediction : -7.226891

c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1155837, Prediction : -4.897806

[cH:10]1ccc2[c:12]([cH:11]1)[cH:13]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1121951, Prediction : -8.486191

[cH:13]1ccc2[c:11]([cH:12]1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 976397, Prediction : -7.845289

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 960380, Prediction : -5.274868

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 889836, Prediction : -5.962772

c1ccc2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 852062, Prediction : -2.679621

OPReactantPairId: 2763, ReactionConditionsId: 3

NumPos: 2, numNeg: 1

Pos data

C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.CC(=O)O[C:20](=[O:21])C=C.CC(=O)OC(=O)C=C

OrbPairId : 2028, Prediction : 3.681643

C[C:11](=[CH2:10])[N:12]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 2027, Prediction : 5.868273

Neg data

CC(=C)[N:10]1CCCC1.CC(=C)N1CCCC1.C[C:20](=[O:21])OC(=O)C=C.CC(=O)OC(=O)C=C

OrbPairId : 4113216, Prediction : 5.281172

OPReactantPairId: 3153, ReactionConditionsId: 2

NumPos: 2, numNeg: 13

Pos data

c1ccc(cc1)C(=O)O[c:13]2cc[cH:10][cH:11][c:12]2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2731, Prediction : -10.820932

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2732, Prediction : -13.538134

Neg data

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11]ccc2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 6065034, Prediction : -10.815317

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11][cH:12][cH:13]c2Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5930827, Prediction : -12.109803

c1ccc(cc1)[C:20](=[O:21])Oc2[cH:10][cH:11][cH:12][cH:13]c2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5930725, Prediction : -13.024705

c1ccc(cc1)C(=O)Oc2cc[cH:10][cH:11]c2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 5906484, Prediction : -10.146627

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11]ccc2Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 6072929, Prediction : -10.473976

c1ccc(cc1)[C:20](=[O:21])Oc2[cH:10][cH:11]ccc2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 6072802, Prediction : -11.452082

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11][cH:12][cH:13]c2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 5921895, Prediction : -12.407065

c1ccc(cc1)C(=O)Oc2cc[cH:10][cH:11]c2Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5914119, Prediction : -9.776463

c1ccc(cc1)[C:20](=[O:21])Oc2cc[cH:10][cH:11]c2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5914024, Prediction : -10.761204

c1ccc(cc1)C(=O)O[c:13]2cc[cH:10][cH:11][c:12]2Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5772350, Prediction : -10.505537

c1ccc(cc1)[C:20](=[O:21])O[c:13]2cc[cH:10][cH:11][c:12]2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.BrBr.BrBr

OrbPairId : 5772246, Prediction : -11.454139

c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:10]Br.BrBr

OrbPairId : 4884589, Prediction : -1.612164

c1ccc(cc1)C(=O)Oc2ccccc2Br.c1ccc(cc1)C(=O)Oc2ccccc2Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4881281, Prediction : -2.057926

OPReactantPairId: 3150, ReactionConditionsId: 2

NumPos: 2, numNeg: 10

Pos data

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:20][Br:21].BrBr

OrbPairId : 2727, Prediction : -9.133961

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:20][Br:21].BrBr

OrbPairId : 2726, Prediction : -9.843159

Neg data

c1ccc(cc1)C(=O)Oc2ccccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 6296797, Prediction : -2.057926

c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:10]Br.BrBr

OrbPairId : 6292086, Prediction : -1.410464

c1ccc(cc1)C(=O)Oc2c[cH:11][cH:10]cc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.BrBr.BrBr

OrbPairId : 5897758, Prediction : -9.358508

c1ccc(cc1)C(=O)Oc2c[cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:20][Br:21].BrBr

OrbPairId : 5905508, Prediction : -9.645861

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.BrBr.BrBr

OrbPairId : 5756280, Prediction : -9.150573

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.BrBr.BrBr

OrbPairId : 5739435, Prediction : -8.766973

c1ccc(cc1)[C:20](=[O:21])O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.BrBr.BrBr

OrbPairId : 5739344, Prediction : -9.351185

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:20][Br:21].BrBr

OrbPairId : 5649139, Prediction : -3.125720

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.BrBr.BrBr

OrbPairId : 5639692, Prediction : -2.252690

c1ccc(cc1)[C:20](=[O:21])[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.BrBr.BrBr

OrbPairId : 5639556, Prediction : -3.513476

OPReactantPairId: 1953, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2685, Prediction : -4.873401

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 2686, Prediction : -4.671547

Neg data

c1ccc2[cH:10][c:11](ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1932200, Prediction : -4.851695

c1ccc2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1154793, Prediction : -2.057926

OPReactantPairId: 3708, ReactionConditionsId: 2

NumPos: 2, numNeg: 15

Pos data

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3501, Prediction : -9.989879

CCC(=O)O[c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3502, Prediction : -9.469748

Neg data

[H:10][c:11]1ccccc1OC(=O)CC.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7668879, Prediction : -4.929552

CCC(=O)O[c:11]1cccc[cH:10]1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7647520, Prediction : 1.948399

[H:10][c:11]1ccc(cc1)OC(=O)CC.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7677022, Prediction : -4.315759

CCC(=O)Oc1ccc[cH:11][cH:10]1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7639938, Prediction : 4.788682

CCC(=O)Oc1cc[cH:10][cH:11]c1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7603154, Prediction : 1.728200

CCC(=O)Oc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7598197, Prediction : 3.180946

CCC(=O)Oc1c[cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7593412, Prediction : 5.454151

CCC(=O)Oc1[cH:10][cH:11]ccc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7550101, Prediction : 0.977694

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7544380, Prediction : 5.136946

CCC(=O)O[c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7538753, Prediction : 6.008164

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CC[C:20](=[O:21])Oc1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7503627, Prediction : -4.935656

CC[C:20](=[O:21])[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7503562, Prediction : -6.154123

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7502226, Prediction : 8.185317

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7502132, Prediction : -4.742516

CC[C:13](=O)[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7469666, Prediction : 1.281649

OPReactantPairId: 2724, ReactionConditionsId: 8

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1980, Prediction : 3.912044

Neg data

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

OrbPairId : 3611519, Prediction : 6.867869

OPReactantPairId: 1524, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2714, Prediction : -8.966942

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2713, Prediction : -9.857155

Neg data

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 338181, Prediction : -9.643298

CC[O:10]c1ccccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 176520, Prediction : 0.940238

CC[O:12][c:11]1[cH:10]cccc1.CCOc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 186887, Prediction : -3.068097

CCOc1ccccc1.CCOc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 79750, Prediction : -2.057926

OPReactantPairId: 1642, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2660, Prediction : -4.873405

c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 2664, Prediction : -4.662098

Neg data

c1ccc2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1760055, Prediction : -2.057926

OPReactantPairId: 2434, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C1[CH2:20][O:21]1.C1CO1.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 1661, Prediction : 12.877726

Neg data

[H:20][CH:21]1CO1.C1CO1.[CH-:10](C#N)C#N.[CH-](C#N)C#N

OrbPairId : 2531270, Prediction : 13.204965

OPReactantPairId: 1539, ReactionConditionsId: 2

NumPos: 2, numNeg: 15

Pos data

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2672, Prediction : -5.699072

CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2673, Prediction : -8.734684

Neg data

COc1[cH:10][cH:11]cc2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1198083, Prediction : -5.961292

COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1002843, Prediction : -4.538535

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1021178, Prediction : -7.350303

COc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 965951, Prediction : -7.883646

COc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 797655, Prediction : -7.492791

COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 779018, Prediction : -4.871192

COc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 718890, Prediction : -6.442334

COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 699199, Prediction : -5.336671

COc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 604494, Prediction : -6.606206

COc1cccc2c1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 586772, Prediction : -5.301125

COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 516941, Prediction : -4.690097

CO[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 412840, Prediction : -6.845170

CO[c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 379367, Prediction : -7.478745

C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 274429, Prediction : -4.177918

COc1cccc2c1cccc2.COc1cccc2c1cccc2.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 138164, Prediction : -2.057926

OPReactantPairId: 1698, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

CCC(=O)N[c:11]1[cH:10]cc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 852, Prediction : -11.227309

Neg data

CCC(=O)[NH:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 8913509, Prediction : -6.170481

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 528913, Prediction : -9.382059

CCC(=O)Nc1ccc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 527574, Prediction : -2.679621

OPReactantPairId: 3223, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][NH2+:21]O.CC(C)(NO)[OH:10].CC(C)(NO)O.[NH3+]O

OrbPairId : 2953, Prediction : 4.186608

Neg data

[H:20][NH2+:21]O.CC(C)([NH:10]O)O.CC(C)(NO)O.[NH3+]O

OrbPairId : 5326038, Prediction : 5.264294

OPReactantPairId: 1457, ReactionConditionsId: 2

NumPos: 1, numNeg: 16

Pos data

CO[c:11]1[cH:10]cc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 2667, Prediction : -12.579231

Neg data

CO[c:11]1[cH:12][cH:13]c2ccccc2[c:10]1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 1066481, Prediction : -5.757325

COc1[cH:10][cH:11]c2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 1047495, Prediction : -10.219286

COc1ccc2[cH:10][cH:11][cH:12][cH:13]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 806858, Prediction : -6.545109

COc1ccc2cc[cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 862855, Prediction : -4.546722

COc1ccc2cc[cH:10][cH:11]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 788529, Prediction : -5.255241

COc1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 693654, Prediction : -6.304497

COc1ccc2[cH:11][cH:10]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 675244, Prediction : -5.330930

COc1cc[c:13]2cc[cH:10][cH:11][c:12]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 457299, Prediction : -6.764976

COc1ccc2[cH:10][cH:11]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 604194, Prediction : -4.807235

COc1[cH:10][cH:11][c:12]2cccc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 507915, Prediction : -11.559775

COc1cc[c:10]2cccc[c:11]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 474248, Prediction : -10.782430

COc1cc[c:12]2[cH:11][cH:10]cc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 490585, Prediction : -6.717093

CO[c:11]1ccc2ccccc2[c:10]1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 272208, Prediction : -2.652983

COc1ccc2cc[cH:10][cH:11][c:12]2[c:13]1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 373952, Prediction : -12.015620

C[O:12][c:11]1ccc2ccccc2[c:10]1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 164874, Prediction : 1.330989

COc1ccc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 24015, Prediction : -2.057926

OPReactantPairId: 3636, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

c1cc[c:20]([c:21](c1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 3417, Prediction : 11.710914

Neg data

[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-])Cl.[OH-:10].[OH-]

OrbPairId : 7084049, Prediction : 11.738161

OPReactantPairId: 1528, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

CCO[c:11]1[cH:10]cc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2716, Prediction : -16.626978

Neg data

CCOc1[cH:10][cH:11]c(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 455887, Prediction : -14.746254

CCOc1[cH:10][cH:11][c:12]([cH:13]c1Br)Br.CCOc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 368871, Prediction : -16.321718

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 99611, Prediction : -2.057926

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 94066, Prediction : -14.210750

CCOc1ccc(cc1Br)Br.CCOc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 93984, Prediction : -14.271937

OPReactantPairId: 2150, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 2440, Prediction : 16.773280

Neg data

CC[O:21][C:20]1(CC1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 1762948, Prediction : 20.281056

OPReactantPairId: 1531, ReactionConditionsId: 2

NumPos: 2, numNeg: 4

Pos data

CCO[c:13]1cc[cH:10][cH:11][c:12]1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2717, Prediction : -10.842215

CCO[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 2718, Prediction : -13.551620

Neg data

CCOc1ccccc1Br.CCOc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 596948, Prediction : -2.057926

CCOc1[cH:10][cH:11]ccc1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 455668, Prediction : -10.657884

CCOc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 371191, Prediction : -12.262215

CCOc1cc[cH:10][cH:11]c1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 362111, Prediction : -10.143828

OPReactantPairId: 1566, ReactionConditionsId: 1

NumPos: 2, numNeg: 10

Pos data

CN(C)[c:13]1cc[cH:10][cH:11][c:12]1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 713, Prediction : -10.924869

CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 714, Prediction : -13.589591

Neg data

CN(C)c1ccccc1Br.CN(C)c1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 706795, Prediction : -2.679621

CN(C)c1[cH:10][cH:11][cH:12][cH:13]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 473331, Prediction : -10.589086

CN(C)c1cc[cH:10][cH:11]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 463816, Prediction : -10.699029

CN(C)c1[cH:10][cH:11]ccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 558377, Prediction : -8.946059

CN(C)c1[cH:11][cH:10]ccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 520619, Prediction : -6.177352

CN(C)c1cc[cH:11][cH:10]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 424737, Prediction : -6.132393

CN(C)c1[cH:13][cH:12][cH:11][cH:10]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 530174, Prediction : -7.801638

CN(C)[c:12]1[cH:11][cH:10]cc[c:13]1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 358712, Prediction : -7.699593

C[N:10](C)c1ccccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 286018, Prediction : 1.621625

C[N:10](C)[c:11]1ccccc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 276166, Prediction : -12.550838

OPReactantPairId: 3131, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

CC=CCO[C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)[O:21]N4C(=O)CCC4=O.CC=CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 2662, Prediction : 21.047916

Neg data

CC=CCO[C:20]([O-:10])([O:21]CC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CC=CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5968593, Prediction : 21.755035

CC=CC[O:21][C:20]([O-:10])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O.CC=CCOC([O-])(OCC1c2ccccc2-c3c1cccc3)ON4C(=O)CCC4=O

OrbPairId : 5968317, Prediction : 23.097655

OPReactantPairId: 3719, ReactionConditionsId: 2

NumPos: 2, numNeg: 18

Pos data

C[c:13]1[cH:12][cH:11][cH:10]cc1.Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3521, Prediction : -9.352972

C[c:11]1[cH:10]cccc1.Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3522, Prediction : -9.707664

Neg data

[H:10][c:11]1ccc(cc1)C.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7524828, Prediction : -4.148670

C[c:11]1cccc[cH:10]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7501521, Prediction : 2.228698

Cc1ccc[cH:11][cH:10]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7495045, Prediction : 4.167334

Cc1ccc[cH:10][cH:11]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7480477, Prediction : 3.822378

Cc1cc[cH:11][cH:10]c1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7476801, Prediction : 0.115853

Cc1cc[cH:10][cH:11]c1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7465166, Prediction : 1.899493

[H:10][c:11]1cccc(c1)C.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7521216, Prediction : -5.697082

[H:10][c:11]1ccccc1C.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7517169, Prediction : -5.835714

Cc1c[cH:10][cH:11]cc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7441119, Prediction : 3.666471

Cc1[cH:11][cH:10]ccc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7436968, Prediction : 0.151458

Cc1c[cH:10][cH:11][cH:12][cH:13]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7484157, Prediction : 2.385081

Cc1[cH:10][cH:11]ccc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7423840, Prediction : 0.340995

C[c:13]1[cH:12][cH:11][cH:10]cc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7419390, Prediction : 5.933644

C[c:11]1[cH:10]cccc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7415338, Prediction : 5.966526

Cc1c[cH:13][cH:12][cH:11][cH:10]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7461313, Prediction : 2.580698

Cc1c[cH:11][cH:10]cc1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7457602, Prediction : 5.620675

[CH3:13][c:12]1ccc[cH:10][cH:11]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7398661, Prediction : -6.251513

C[c:12]1[cH:13]cc[cH:10][cH:11]1.Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7411154, Prediction : 2.245358

OPReactantPairId: 1559, ReactionConditionsId: 1

NumPos: 2, numNeg: 6

Pos data

CN(C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 706, Prediction : -6.881291

CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 705, Prediction : -9.906317

Neg data

CN(C)c1ccc[cH:11][cH:10]1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 551912, Prediction : -8.422703

CN(C)c1ccc[cH:10][cH:11]1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 514874, Prediction : -9.780758

CN(C)c1c[cH:13][cH:12][cH:11][cH:10]1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 468120, Prediction : -9.729571

C[N:10](C)c1ccccc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 280656, Prediction : 1.558869

C[N:12](C)[c:11]1[cH:10]cccc1.CN(C)c1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 290787, Prediction : -1.165576

CN(C)c1ccccc1.CN(C)c1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 197916, Prediction : -2.679621

OPReactantPairId: 1521, ReactionConditionsId: 1

NumPos: 2, numNeg: 6

Pos data

c1[cH:10][cH:11][c:12]([c:13](c1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 663, Prediction : -11.028685

[cH:11]1[cH:10]cc([c:13]([cH:12]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 665, Prediction : -13.748622

Neg data

c1ccc(c(c1)N)Br.c1ccc(c(c1)N)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 376666, Prediction : -2.679621

c1ccc([c:11](c1)[NH2:10])Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 300063, Prediction : -12.595231

c1ccc(c(c1)[NH2:10])Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 323192, Prediction : 3.189807

[cH:11]1[cH:12][cH:13]c(c([cH:10]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 247199, Prediction : -11.918263

c1[cH:10][cH:11]c(c(c1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 240511, Prediction : -10.681830

[cH:11]1ccc(c([cH:10]1)N)Br.c1ccc(c(c1)N)Br.[Br:20][Br:21].BrBr

OrbPairId : 99001, Prediction : -10.337225

OPReactantPairId: 1652, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 805, Prediction : 7.021674

Neg data

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

OrbPairId : 445114, Prediction : 9.507505

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

OrbPairId : 505299, Prediction : 7.682958

OPReactantPairId: 3699, ReactionConditionsId: 2

NumPos: 2, numNeg: 48

Pos data

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3490, Prediction : -6.055231

CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3491, Prediction : -8.769791

Neg data

[H:10][c:11]1ccc(c2c1cccc2)OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7796383, Prediction : -3.462477

[H:10][c:11]1ccc2c(c1)cccc2OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7788987, Prediction : -3.993536

[H:10][c:11]1ccc2ccccc2c1OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7803529, Prediction : -4.543562

[H:10][c:11]1cccc2c1cccc2OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7792620, Prediction : -3.457783

CO[c:11]1[cH:10]ccc2c1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7765788, Prediction : -1.861978

[H:10][c:11]1ccc2cccc(c2c1)OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7785448, Prediction : -3.956315

[H:10][c:11]1cccc2c1c(ccc2)OC.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7781609, Prediction : -3.230652

CO[c:11]1[cH:12][cH:13]cc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7761630, Prediction : 3.700245

COc1[cH:10][cH:11]cc2c1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7757498, Prediction : 9.419000

COc1[cH:10][cH:11]cc2c1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7757456, Prediction : -5.773836

COc1c[cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7724383, Prediction : -1.983535

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7719793, Prediction : 7.779236

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7719738, Prediction : -7.648770

COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7715180, Prediction : 10.806853

COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7715128, Prediction : -4.568620

COc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7705143, Prediction : 7.236145

COc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7705078, Prediction : -8.395540

COc1ccc[c:12]2[c:13]1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7695178, Prediction : 3.736889

COc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7657891, Prediction : 7.675305

COc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7657810, Prediction : -7.964065

COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7651785, Prediction : 10.529609

COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7651731, Prediction : -4.842787

COc1ccc[c:11]2c1ccc[cH:10]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7663964, Prediction : -2.226114

COc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7632674, Prediction : 8.793979

COc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7632582, Prediction : -6.802535

COc1cccc2c1c[cH:10][cH:11]c2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7598451, Prediction : -2.065734

COc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7591018, Prediction : 8.625145

COc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7590926, Prediction : -6.975045

COc1cccc2c1c[cH:11][cH:10]c2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7619398, Prediction : -2.098955

COc1cccc2c1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7583938, Prediction : 10.068291

COc1cccc2c1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7583859, Prediction : -5.282590

COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7626168, Prediction : 10.029714

COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7626092, Prediction : -5.321486

COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7551576, Prediction : 10.711374

COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7551495, Prediction : -4.651682

COc1cccc2[c:11]1[cH:10]ccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7543707, Prediction : -1.899794

COc1cc[cH:10][c:11]2[c:12]1[cH:13]ccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7535844, Prediction : 0.928389

COc1cccc2[c:10]1[cH:11]ccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7527724, Prediction : -5.293513

COc1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7519800, Prediction : 3.672264

COc1ccc[c:11]2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7511339, Prediction : -3.924498

CO[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7502221, Prediction : 8.313526

CO[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7502106, Prediction : -7.340593

CO[c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7484355, Prediction : 7.145145

CO[c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7484260, Prediction : -6.977834

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7493348, Prediction : 9.554206

[CH3:13][O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7390406, Prediction : -7.470399

C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7424289, Prediction : 8.569923

C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7424172, Prediction : -5.894525

OPReactantPairId: 1563, ReactionConditionsId: 1

NumPos: 1, numNeg: 10

Pos data

CN(C)[c:11]1[cH:10]cc(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 710, Prediction : -14.596718

Neg data

CN(C)c1cc[c:11]([cH:10]c1Br)[Br:12].CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 646536, Prediction : -2.207678

CN(C)c1[cH:10][cH:11]c(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 575480, Prediction : -13.070676

CN(C)c1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 545767, Prediction : -7.834734

CN(C)c1cc[c:11]([cH:10]c1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 434038, Prediction : -5.745523

CN(C)c1[cH:11][cH:10]c(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 536280, Prediction : -6.019646

CN(C)[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 364378, Prediction : -7.556456

C[N:10](C)[c:11]1ccc(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 279033, Prediction : -12.518328

C[N:10](C)c1ccc(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 288873, Prediction : 1.617226

CN(C)c1ccc(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 205669, Prediction : -2.679621

CN(C)c1ccc(cc1Br)Br.CN(C)c1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 199573, Prediction : -14.596602

OPReactantPairId: 2563, ReactionConditionsId: 6

NumPos: 2, numNeg: 11

Pos data

[H:20][c:21]1ccnc[c:22]1[Cl:23].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1804, Prediction : 6.327095

[H:20][c:21]1[c:22](cccn1)[Cl:23].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 1805, Prediction : 5.242495

Neg data

[H:20][c:21]1ccncc1Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113595, Prediction : 5.382388

c1c[c:21](cnc1)[Cl:20].c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113477, Prediction : 7.797648

[cH:21]1[cH:22][c:23](cn[cH:20]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113334, Prediction : 8.016389

c1[cH:20][c:21](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113301, Prediction : 6.920521

c1[cH:21][c:20](cnc1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3113121, Prediction : 12.015461

c1[cH:20][c:21]([cH:22][n:23]c1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112963, Prediction : 8.993479

c1cc([cH:20][n:21]c1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112913, Prediction : 10.179217

[cH:23]1cc([cH:20][n:21][cH:22]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112605, Prediction : 10.253950

[cH:21]1cc(cn[cH:20]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112534, Prediction : 6.932777

[H:20][c:21]1[cH:22][cH:23]ncc1Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112381, Prediction : 5.524071

[cH:22]1[cH:21][c:20](cn[cH:23]1)Cl.c1cc(cnc1)Cl.[NH2-:10].[NH2-]

OrbPairId : 3112341, Prediction : 12.082263

OPReactantPairId: 1642, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 794, Prediction : -5.508744

c1[cH:11][cH:10]c2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:20][Br:21].BrBr

OrbPairId : 796, Prediction : -5.300207

Neg data

c1ccc2cc(ccc2c1)C#N.c1ccc2cc(ccc2c1)C#N.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1678160, Prediction : -2.679621

OPReactantPairId: 3717, ReactionConditionsId: 2

NumPos: 2, numNeg: 22

Pos data

c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3518, Prediction : -9.533791

[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3517, Prediction : -10.528132

Neg data

[H:10][c:11]1ccccc1Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7505533, Prediction : -4.267082

[H:10][c:11]1cccc(c1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7502009, Prediction : -8.928362

[H:10][c:11]1ccc(cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7498705, Prediction : -4.144972

c1c[cH:10][c:11](cc1)[Br:12].c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7495195, Prediction : 8.414183

c1c[cH:10][c:11](cc1)[Br:12].c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7495112, Prediction : -5.470579

c1ccc([cH:11][cH:10]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7472807, Prediction : 1.043155

c1ccc([cH:10][cH:11]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7460187, Prediction : 5.761753

c1ccc([cH:10][cH:11]1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7460113, Prediction : -9.855788

c1cc[c:11]([cH:10]c1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7456935, Prediction : 2.236379

c1cc[c:12]([cH:11][cH:10]1)[Br:13].c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7453439, Prediction : -8.632838

c1c[cH:13][c:12]([cH:11][cH:10]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7442784, Prediction : -0.723933

[cH:11]1ccc(c[cH:10]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7478849, Prediction : -2.999549

[cH:11]1[cH:10]cc([cH:13][cH:12]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7475988, Prediction : -0.502181

[cH:10]1[cH:11][cH:12][c:13](cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7428332, Prediction : 4.466181

c1c[cH:10][c:11](cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7424447, Prediction : 6.071495

c1[cH:10][cH:11]c(cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7409571, Prediction : -2.958566

[cH:11]1[cH:10]cc(cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7402430, Prediction : 0.915110

c1[cH:11][cH:10]c(cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7420729, Prediction : 2.002705

[cH:12]1[cH:13]cc([cH:10][cH:11]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7390564, Prediction : 4.177774

[cH:10]1[cH:11]cc(cc1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7386809, Prediction : 5.645721

[cH:10]1[cH:11]cc(cc1)Br.c1ccc(cc1)Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7386738, Prediction : -10.042779

[cH:10]1ccc(c[cH:11]1)Br.c1ccc(cc1)Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7383178, Prediction : 1.905150

OPReactantPairId: 3721, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

[cH:11]1[cH:10]cccc1.c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3524, Prediction : -10.122884

Neg data

[H:10][c:11]1ccccc1.c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7485848, Prediction : -4.230867

[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7397913, Prediction : 3.955971

c1c[cH:10][cH:11]cc1.c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7394085, Prediction : 5.556209

[cH:10]1cccc[cH:11]1.c1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7390412, Prediction : 1.833029

OPReactantPairId: 1457, ReactionConditionsId: 1

NumPos: 1, numNeg: 13

Pos data

CO[c:11]1[cH:10]cc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 589, Prediction : -13.130942

Neg data

COc1[cH:10][cH:11]c2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8990968, Prediction : -10.819840

COc1ccc2cc[cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8976350, Prediction : -5.185647

COc1ccc2[cH:13][cH:12][cH:11][cH:10]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8961272, Prediction : -6.925605

COc1ccc2[cH:10][cH:11][cH:12][cH:13]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8971258, Prediction : -7.163041

COc1ccc2cc[cH:10][cH:11]c2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8969474, Prediction : -5.887945

COc1ccc2[cH:10][cH:11]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8951344, Prediction : -5.443065

COc1ccc2[cH:11][cH:10]ccc2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8959552, Prediction : -5.963121

COc1cc[c:12]2[cH:11][cH:10]cc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8936273, Prediction : -7.334767

COc1cc[c:10]2cccc[c:11]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8934119, Prediction : -11.348938

COc1[cH:10][cH:11][c:12]2cccc[c:13]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8938586, Prediction : -12.145562

COc1ccc2cc[cH:10][cH:11][c:12]2[c:13]1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8920330, Prediction : -12.515617

COc1cc[c:13]2cc[cH:10][cH:11][c:12]2c1Br.COc1ccc2ccccc2c1Br.[Br:20][Br:21].BrBr

OrbPairId : 8932059, Prediction : -7.382938

COc1ccc2ccccc2c1Br.COc1ccc2ccccc2c1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8838665, Prediction : -2.679621

OPReactantPairId: 2108, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[C:22](C)(Br)[Br:23].CCC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1297, Prediction : 13.070124

Neg data

CC[C:20](C)([Br:21])Br.CCC(C)(Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1588831, Prediction : 13.399084

OPReactantPairId: 2658, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 1909, Prediction : 22.843510

Neg data

[Li:13][c:12]1ccc[cH:10][cH:11]1.[Li]c1ccccc1.C[C:20](=[O:21])c1ccccc1.CC(=O)c1ccccc1

OrbPairId : 4121566, Prediction : 23.399509

OPReactantPairId: 1499, ReactionConditionsId: 2

NumPos: 1, numNeg: 5

Pos data

CCC(=O)O[c:11]1[cH:10]cc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2702, Prediction : -16.752313

Neg data

CCC(=O)Oc1[cH:10][cH:11]c(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 624988, Prediction : -14.875232

CCC(=O)Oc1[cH:10][cH:11][c:12]([cH:13]c1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 510568, Prediction : -16.438528

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 21653, Prediction : -2.057926

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 12928, Prediction : -14.210750

CCC(=O)Oc1ccc(cc1Br)Br.CCC(=O)Oc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 12778, Prediction : -14.271937

OPReactantPairId: 2383, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH:10]CCC[CH2:20][Br:21])[O-:12].CC(=CCCCCBr)[O-]

OrbPairId : 2270, Prediction : 12.133921

Neg data

C[C:11](=[CH:10]CCCCBr)[O-:12].CC(=CCCC[CH2:20][Br:21])[O-]

OrbPairId : 2510648, Prediction : 13.046240

OPReactantPairId: 1487, ReactionConditionsId: 2

NumPos: 1, numNeg: 23

Pos data

c1cc(c[cH:10][c:11]1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 2691, Prediction : -11.178402

Neg data

[H:20][O:21]c1ccc(cc1)Br.c1c[c:11]([cH:10]cc1O)[Br:12].BrBr.BrBr

OrbPairId : 292480, Prediction : -7.671084

[H:20][O:21]c1cc[c:11]([cH:10]c1)[Br:12].c1cc(ccc1O)Br.BrBr.BrBr

OrbPairId : 292373, Prediction : -10.094403

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1c[c:11]([cH:10]cc1O)[Br:12].BrBr.BrBr

OrbPairId : 289813, Prediction : -7.459319

[H:20][O:21][c:22]1cc[c:11]([cH:10][cH:23]1)[Br:12].c1cc(ccc1O)Br.BrBr.BrBr

OrbPairId : 289684, Prediction : -9.701105

c1c[c:11]([cH:10]cc1O)[Br:12].c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 284958, Prediction : -3.259656

[H:20][O:21]c1ccc(cc1)Br.c1cc(c[cH:10][c:11]1[OH:12])Br.BrBr.BrBr

OrbPairId : 269795, Prediction : -9.926111

[H:20][O:21]c1ccc(cc1)Br.c1c[c:11]([cH:10]cc1O)Br.BrBr.BrBr

OrbPairId : 145106, Prediction : -9.896424

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1c[c:11]([cH:10]cc1O)Br.BrBr.BrBr

OrbPairId : 142930, Prediction : -10.862122

c1c[c:11]([cH:10]cc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 138670, Prediction : -9.154753

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(c[cH:10][c:11]1[OH:12])Br.BrBr.BrBr

OrbPairId : 268001, Prediction : -9.367365

[H:20][O:21][c:22]1ccc(c[cH:23]1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 261460, Prediction : -9.278779

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 261150, Prediction : -1.154490

c1cc(ccc1[OH:10])Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 256015, Prediction : 2.391945

c1cc(c[cH:10][c:11]1[OH:12])Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 262874, Prediction : -5.605689

[H:20][O:21]c1ccc(cc1)Br.c1cc(ccc1[OH:10])Br.BrBr.BrBr

OrbPairId : 262781, Prediction : -2.741228

[cH:13]1[cH:12][c:11]([cH:10]cc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 76288, Prediction : -10.727748

[H:20][O:21]c1ccc(cc1)Br.[cH:11]1[cH:10]c(ccc1O)Br.BrBr.BrBr

OrbPairId : 76187, Prediction : -9.992401

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.[cH:11]1[cH:10]c(ccc1O)Br.BrBr.BrBr

OrbPairId : 73943, Prediction : -10.950147

[cH:11]1[cH:10]c(ccc1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 68829, Prediction : -9.329129

[cH:11]1[cH:10]c(c[cH:13][c:12]1O)Br.c1cc(ccc1O)Br.[Br:20][Br:21].BrBr

OrbPairId : 209317, Prediction : -10.834029

[H:20][O:21]c1ccc(cc1)Br.c1cc(ccc1O)Br.[Br:10]Br.BrBr

OrbPairId : 23148, Prediction : -6.131918

[H:20][O:21][c:22]1[cH:23]cc(cc1)Br.c1cc(ccc1O)Br.[Br:10]Br.BrBr

OrbPairId : 21813, Prediction : -6.281522

c1cc(ccc1O)Br.c1cc(ccc1O)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 18629, Prediction : -2.057926

OPReactantPairId: 1526, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

CCO[c:11]1[cH:10]cc(cc1)Br.CCOc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 670, Prediction : -13.499489

Neg data

CCOc1ccc(cc1)Br.CCOc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 568197, Prediction : -2.679621

CC[O:12][c:11]1[cH:10]cc(cc1)Br.CCOc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 187486, Prediction : -8.462739

OPReactantPairId: 3425, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[C:22](=[O:23])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 3185, Prediction : 9.301816

Neg data

[H:20][CH:21](CC1(CCCCC1=O)C)[C:22](=[O:23])CC.CCC(=O)CCC1(CCCCC1=O)C.CC[O-:10].CC[O-]

OrbPairId : 7217434, Prediction : 10.087265

OPReactantPairId: 2793, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:10](=[C:11](C(C)(C)Br)[O-:12])C.CC(=C(C(C)(C)Br)[O-])C.[Br:20][Br:21].BrBr

OrbPairId : 2058, Prediction : 12.275951

Neg data

C[C:10](=[C:11](C(C)(C)Br)[O-:12])C.CC(=C([C:20](C)(C)[Br:21])[O-])C.BrBr.BrBr

OrbPairId : 3876992, Prediction : 12.385021

OPReactantPairId: 2044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

CC[CH+:20]O.CC[CH+]O.[OH2:10].O

OrbPairId : 1227, Prediction : 28.186394

[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.[OH2:10].O

OrbPairId : 1226, Prediction : 22.410102

Neg data

[H:20][O:21][CH+:22]CC.CC[CH+]O.[OH2:10].O

OrbPairId : 1400717, Prediction : 22.596094

OPReactantPairId: 3289, ReactionConditionsId: 2

NumPos: 2, numNeg: 5

Pos data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3025, Prediction : 15.665072

C[CH+:20]C.C[CH+]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 3028, Prediction : 13.606562

Neg data

C[CH+:20]C.C[CH+]C.c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 6096147, Prediction : 14.052697

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5866356, Prediction : 14.076019

C[CH+:20]C.C[CH+]C.c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5764379, Prediction : 14.954219

C[CH+:20]C.C[CH+]C.[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5639932, Prediction : 14.838395

C[CH+:20]C.C[CH+]C.[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br

OrbPairId : 5593714, Prediction : 13.961849

OPReactantPairId: 3710, ReactionConditionsId: 2

NumPos: 2, numNeg: 54

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3507, Prediction : -6.467628

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3504, Prediction : -9.180589

Neg data

[H:10][c:11]1cc2ccccc2c(c1)Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7758148, Prediction : -8.848319

[H:10][c:11]1ccc(c2c1cccc2)Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7754372, Prediction : -3.161487

c1cc[c:10]2c(c1)ccc[c:11]2[Br:12].c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7742960, Prediction : 8.675059

c1cc[c:10]2c(c1)ccc[c:11]2[Br:12].c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7742920, Prediction : -5.909400

[H:10][c:11]1cccc2c1c(ccc2)Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7765728, Prediction : -8.130352

[H:10][c:11]1ccc2ccccc2c1Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7761905, Prediction : -4.014377

[H:10][c:11]1ccc2cccc(c2c1)Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7769393, Prediction : -3.906876

[H:10][c:11]1cccc2c1cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7750702, Prediction : -3.204135

[H:10][c:11]1ccc2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7746952, Prediction : -3.987045

c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7715369, Prediction : 10.117738

c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7715318, Prediction : -5.233011

c1[cH:11][cH:10]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7697159, Prediction : 6.027123

c1[cH:11][cH:10]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7697098, Prediction : -9.053996

[cH:11]1[cH:10]cc2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7723739, Prediction : -2.019457

[cH:11]1[cH:12][cH:13]c2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7719596, Prediction : 8.869192

[cH:11]1[cH:12][cH:13]c2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7719551, Prediction : -6.731229

c1c[cH:10][c:11]2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7692640, Prediction : -6.836128

c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7669831, Prediction : 7.639720

c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7669758, Prediction : -7.997705

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7664763, Prediction : 9.125510

c1c[cH:13][c:12]2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7688369, Prediction : 1.246548

c1[cH:10][cH:11][c:12]2[c:13](c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7679517, Prediction : 3.728973

c1cc[c:10]2[c:11](c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7674851, Prediction : -3.011746

c1ccc2c(c1)c[cH:10][cH:11]c2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7574898, Prediction : 5.295179

c1c[cH:11][c:10]2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7684078, Prediction : -4.336757

c1cc[c:10]2c(c1)ccc[c:11]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7659490, Prediction : 7.330270

c1cc[c:10]2c(c1)ccc[c:11]2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7659426, Prediction : -7.014472

c1ccc2c(c1)c[cH:10][cH:11][c:12]2[Br:13].c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7653511, Prediction : -8.479504

c1cc[c:13]2c(c1)c[cH:10][cH:11][c:12]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7642672, Prediction : 3.754314

c1ccc2c(c1)[cH:11][cH:10]cc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7568050, Prediction : -7.390873

c1ccc2c(c1)cc[cH:10][c:11]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7613313, Prediction : -1.858315

c1cc[c:10]2c(c1)c[cH:13][cH:12][c:11]2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7607080, Prediction : 4.788443

c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7600864, Prediction : 10.176247

c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7600806, Prediction : -5.174016

c1ccc2[c:10](c1)[cH:11][cH:12][cH:13]c2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7581616, Prediction : 0.075583

c1ccc2c(c1)[cH:10][cH:11]cc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7545950, Prediction : -1.714168

c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7531042, Prediction : 11.106097

c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7530958, Prediction : -4.256963

[cH:10]1ccc2[c:12]([cH:11]1)[cH:13]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7516166, Prediction : 7.243349

[cH:10]1ccc2[c:12]([cH:11]1)[cH:13]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7516058, Prediction : -8.388245

c1ccc2[c:10](c1)[cH:11]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7508521, Prediction : 2.069445

[cH:10]1cc[c:13]2[c:12]([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7500849, Prediction : 3.661089

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7538493, Prediction : 8.577449

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7538384, Prediction : -7.048008

c1cc[c:11]2[c:10](c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7493249, Prediction : -7.853191

c1ccc2[c:11]([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7452409, Prediction : -1.975621

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7434447, Prediction : 10.781079

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7434347, Prediction : -4.586277

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7395182, Prediction : 10.036202

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7395061, Prediction : -5.314863

[cH:13]1ccc2[c:11]([cH:12]1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7443425, Prediction : 7.964253

[cH:13]1ccc2[c:11]([cH:12]1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7443299, Prediction : -7.675840

[cH:10]1[cH:11]cc2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7385551, Prediction : -2.089438

[cH:12]1[cH:11][cH:10]c2c([cH:13]1)cccc2Br.c1ccc2c(c1)cccc2Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7404717, Prediction : 4.142772

OPReactantPairId: 1655, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC1CCC([C+:20]1C)(C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 808, Prediction : 24.840019

Neg data

[H:20][C:21]1(CCC([C+:22]1C)(C)C)C.CC1CCC([C+]1C)(C)C.[Br-:10].[Br-]

OrbPairId : 652576, Prediction : 26.950439

OPReactantPairId: 2816, ReactionConditionsId: 7

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2087, Prediction : 17.162507

Neg data

[H:20][CH:21]=C(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC(=C)Br

OrbPairId : 3871248, Prediction : 17.540276

OPReactantPairId: 1491, ReactionConditionsId: 1

NumPos: 2, numNeg: 6

Pos data

CCC(=O)O[c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 630, Prediction : -9.696780

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 627, Prediction : -10.405462

Neg data

CCC(=O)Oc1c[cH:11][cH:10]cc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 8929918, Prediction : -10.222094

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CC[C:20](=[O:21])Oc1ccccc1.BrBr.BrBr

OrbPairId : 8901858, Prediction : -5.630842

CC[C:20](=[O:21])[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.BrBr.BrBr

OrbPairId : 8901835, Prediction : -6.839991

CCC(=O)[O:12][c:11]1[cH:10]cccc1.CCC(=O)Oc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 8901348, Prediction : -3.772126

CC[C:20](=[O:21])Oc1ccccc1.CCC(=O)Oc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 8837490, Prediction : -4.683501

CCC(=O)Oc1ccccc1.CCC(=O)Oc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8837081, Prediction : -2.679621

OPReactantPairId: 1948, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:10]=[CH:11][OH:12].CC=CO

OrbPairId : 1118, Prediction : 9.285947

Neg data

CC[CH:20]=[OH+:21].CCC=[OH+].C[CH:11]=[CH:10]O.CC=CO

OrbPairId : 1169929, Prediction : 9.296673

OPReactantPairId: 3004, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 2491, Prediction : 17.022461

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

OrbPairId : 2490, Prediction : 13.176743

Neg data

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

OrbPairId : 4433411, Prediction : 13.498877

[H:10][C:11](C)(CO)Br.CC[CH+:20]O.CC[CH+]O.CC(CO)Br

OrbPairId : 4448299, Prediction : 14.904756

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

OrbPairId : 4485636, Prediction : 16.629368

OPReactantPairId: 1953, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1125, Prediction : -5.508740

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1127, Prediction : -5.309665

Neg data

c1ccc2[cH:10][c:11](ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21].BrBr

OrbPairId : 1948843, Prediction : -5.474084

c1ccc2cc(ccc2c1)C(F)(F)F.c1ccc2cc(ccc2c1)C(F)(F)F.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1152905, Prediction : -2.679621

OPReactantPairId: 2251, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CC1CCCC[CH:20]1[Br:21].CC1CCCCC1Br.[C-:10]#N.[C-]#N

OrbPairId : 1458, Prediction : 13.574067

Neg data

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

OrbPairId : 2217646, Prediction : 13.577656

OPReactantPairId: 2184, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21](c1ccc(c(c1)F)[N+](=O)[O-])[CH:22](C)[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 1388, Prediction : 7.886170

Neg data

[H:20][CH2:21][CH:22](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:23].CC[O-:10].CC[O-].CC(Cc1ccc(c(c1)F)[N+](=O)[O-])Br

OrbPairId : 2840571, Prediction : 8.214421

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

OrbPairId : 2840454, Prediction : 10.703116

OPReactantPairId: 1628, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 779, Prediction : 11.639365

Neg data

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

OrbPairId : 365245, Prediction : 12.655529

OPReactantPairId: 1493, ReactionConditionsId: 2

NumPos: 2, numNeg: 40

Pos data

c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 2694, Prediction : -10.917924

[cH:11]1[cH:10]cc([c:13]([cH:12]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 2696, Prediction : -13.648214

Neg data

c1ccc(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 333609, Prediction : -2.057926

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 333539, Prediction : -6.012257

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)O)Br.[Br:10][Br:11].BrBr

OrbPairId : 329283, Prediction : -13.384800

[H:20][O:21][c:22]1cccc[c:23]1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 331083, Prediction : -6.785398

[H:20][O:21][c:22]1[cH:23]cccc1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 330736, Prediction : -13.336127

c1ccc(c(c1)[OH:10])Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 279812, Prediction : 2.153950

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 279736, Prediction : -2.881566

[H:20][O:21][c:22]1cccc[c:23]1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 275203, Prediction : -1.968587

[H:20][O:21][c:22]1[cH:23]cccc1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 274576, Prediction : -8.617942

[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 206982, Prediction : -10.332652

[H:20][O:21]c1ccccc1Br.[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 206890, Prediction : -11.334963

c1[cH:10][cH:11]c(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 200572, Prediction : -10.128613

[H:20][O:21]c1ccccc1Br.c1[cH:10][cH:11]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 200485, Prediction : -11.161931

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:10][cH:11]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 196334, Prediction : -11.829389

[H:20][O:21]c1ccccc1Br.c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.BrBr.BrBr

OrbPairId : 137756, Prediction : -12.075347

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.BrBr.BrBr

OrbPairId : 133894, Prediction : -12.640095

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 203028, Prediction : -12.014334

c1[cH:11][cH:10]c(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 172287, Prediction : -5.709620

[H:20][O:21]c1ccccc1Br.c1[cH:11][cH:10]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 172206, Prediction : -7.201911

[H:20][O:21]c1cc[cH:11][cH:10]c1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 172124, Prediction : -11.324268

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:11][cH:10]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 168507, Prediction : -8.450995

[H:20][O:21][c:22]1cc[cH:11][cH:10][c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 168394, Prediction : -12.122219

[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 110140, Prediction : -7.287696

[H:20][O:21]c1ccccc1Br.[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 110051, Prediction : -8.876076

[H:20][O:21][c:12]1[cH:11][cH:10]cc[c:13]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 109954, Prediction : -13.305420

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 105962, Prediction : -9.944240

[cH:11]1ccc(c([cH:10]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 59981, Prediction : -8.685204

[H:20][O:21]c1ccccc1Br.[cH:11]1ccc(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 59891, Prediction : -9.648017

[H:20][O:21]c1[cH:10][cH:11]ccc1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 59793, Prediction : -13.635038

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:11]1ccc(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 54549, Prediction : -10.507796

[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 35204, Prediction : -7.374402

[H:20][O:21]c1ccccc1Br.[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.BrBr.BrBr

OrbPairId : 35103, Prediction : -8.909923

[H:20][O:21]c1[cH:13][cH:12][cH:11][cH:10]c1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 34975, Prediction : -13.135241

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.BrBr.BrBr

OrbPairId : 30597, Prediction : -9.990527

[H:20][O:21][c:22]1[cH:13][cH:12][cH:11][cH:10][c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 30459, Prediction : -13.591432

[cH:10]1ccc(c([cH:11]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 27710, Prediction : -5.772822

[H:20][O:21]c1ccccc1Br.[cH:10]1ccc(c([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 27623, Prediction : -7.353634

[H:20][O:21]c1[cH:11][cH:10]ccc1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 27508, Prediction : -11.817698

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:10]1ccc(c([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 22013, Prediction : -8.564653

[H:20][O:21][c:22]1[cH:11][cH:10]cc[c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 21868, Prediction : -12.541480

OPReactantPairId: 3222, ReactionConditionsId: 1

NumPos: 1, numNeg: 3

Pos data

[H:20][NH2+:21]O.CC(C)(NO)[O-:10].CC(C)(NO)[O-].[NH3+]O

OrbPairId : 2952, Prediction : 11.474422

Neg data

C[C:20](C)([NH:21]O)[O-:10].CC(C)(NO)[O-].[NH3+]O.[NH3+]O

OrbPairId : 5327951, Prediction : 14.817073

[CH3:21][C:20](C)(NO)[O-:10].CC(C)(NO)[O-].[NH3+]O.[NH3+]O

OrbPairId : 5327462, Prediction : 12.885901

[H:20][O:21][NH3+].CC(C)(NO)[O-:10].CC(C)(NO)[O-].[NH3+]O

OrbPairId : 5327260, Prediction : 12.424222

OPReactantPairId: 2525, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1764, Prediction : 8.203516

Neg data

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

OrbPairId : 2870433, Prediction : 8.278081

OPReactantPairId: 2759, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

[Li:11][CH:10](C)CC.[Li]C(C)CC.CC1[CH2:20][O:21]1.CC1CO1

OrbPairId : 2023, Prediction : 15.868083

Neg data

[Li:11][CH:10](C)CC.[Li]C(C)CC.C[CH:20]1C[O:21]1.CC1CO1

OrbPairId : 3705068, Prediction : 15.891808

OPReactantPairId: 1586, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 734, Prediction : 8.873617

Neg data

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

OrbPairId : 255309, Prediction : 9.652066

C[C:11](=[O:10])O.CC(=O)O.C[C:20](=[OH+:21])Cl.CC(=[OH+])Cl

OrbPairId : 251119, Prediction : 10.034681

OPReactantPairId: 1483, ReactionConditionsId: 1

NumPos: 2, numNeg: 20

Pos data

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 618, Prediction : -10.509960

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 620, Prediction : -7.750655

Neg data

c1ccc(cc1)O.c1ccc(cc1)O.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 308153, Prediction : -2.679621

[H:20][O:21]c1ccccc1.c1ccc(cc1)O.[Br:10]Br.BrBr

OrbPairId : 308093, Prediction : -6.541146

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)O.[Br:10]Br.BrBr

OrbPairId : 306241, Prediction : -6.677666

c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 256989, Prediction : -1.586079

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)[OH:12].BrBr.BrBr

OrbPairId : 256911, Prediction : -5.695373

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)[OH:12].BrBr.BrBr

OrbPairId : 253219, Prediction : -5.785077

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 249809, Prediction : 1.850487

[H:20][O:21]c1ccccc1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 249724, Prediction : -3.185200

[H:20][O:21][c:22]1cccc[cH:23]1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 246442, Prediction : -9.688514

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 246134, Prediction : -1.583340

c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 168703, Prediction : -8.787180

[H:20][O:21]c1ccccc1.c1ccc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 168632, Prediction : -9.207850

c1ccc([cH:11][cH:10]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 194228, Prediction : -10.042176

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 165734, Prediction : -10.290383

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)O.BrBr.BrBr

OrbPairId : 103093, Prediction : -8.302871

[cH:11]1[cH:10]cc(cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 60554, Prediction : -10.132719

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)O.BrBr.BrBr

OrbPairId : 99469, Prediction : -9.480306

[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 36161, Prediction : -10.097258

[H:20][O:21]c1ccccc1.[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 36060, Prediction : -10.322497

[cH:10]1[cH:11]cc(cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 29016, Prediction : -10.202683

OPReactantPairId: 1508, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 647, Prediction : -5.508769

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 648, Prediction : -5.313555

Neg data

c1ccc2cc(ccc2c1)[N+](=O)[O-].c1ccc2cc(ccc2c1)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 9005655, Prediction : -2.679621

OPReactantPairId: 1561, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data

CN(C)[c:11]1[cH:10]cc(cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 708, Prediction : -10.879362

Neg data

CN(C)c1ccc(cc1)Br.CN(C)c1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 672677, Prediction : -2.679621

CN(C)c1c[cH:10][c:11](cc1)[Br:12].CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 602576, Prediction : -3.739891

CN(C)c1ccc([cH:10][cH:11]1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 500777, Prediction : -9.617338

CN(C)c1c[cH:10][c:11](cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 405328, Prediction : -9.551162

C[N:12](C)[c:11]1[cH:10]cc(cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 283044, Prediction : -5.826058

C[N:10](C)c1ccc(cc1)Br.CN(C)c1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 273849, Prediction : 1.554472

OPReactantPairId: 1842, ReactionConditionsId: 2

NumPos: 2, numNeg: 14

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2677, Prediction : -6.150273

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 2675, Prediction : -9.194344

Neg data

c1cc[c:10]2c(c1)ccc[c:11]2[Br:12].c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1230351, Prediction : -4.671457

[cH:11]1[cH:12][cH:13]c2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1190578, Prediction : -6.383884

c1[cH:10][cH:11]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1183961, Prediction : -5.255264

c1[cH:11][cH:10]c2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1158401, Prediction : -9.151762

c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1119546, Prediction : -7.515894

c1cc[c:10]2c(c1)ccc[c:11]2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1104485, Prediction : -7.389254

c1ccc2c(c1)c[cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 1031573, Prediction : -5.226197

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 975192, Prediction : -6.610215

c1ccc2[c:11](c1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 968981, Prediction : -4.256407

[cH:10]1ccc2[c:12]([cH:11]1)[cH:13]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 956391, Prediction : -7.876874

[cH:13]1ccc2[c:11]([cH:12]1)[cH:10]ccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 898543, Prediction : -7.229659

[cH:11]1ccc2c([cH:10]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 891284, Prediction : -4.636573

[cH:10]1ccc2c([cH:11]1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:20][Br:21].BrBr

OrbPairId : 861568, Prediction : -5.330579

c1ccc2c(c1)cccc2Br.c1ccc2c(c1)cccc2Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 846323, Prediction : -2.057926

OPReactantPairId: 1698, ReactionConditionsId: 2

NumPos: 1, numNeg: 9

Pos data

CCC(=O)N[c:11]1[cH:10]cc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 2709, Prediction : -10.657809

Neg data

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1)Br.CCC(=O)Nc1c[cH:10][c:11](cc1)[Br:12].BrBr.BrBr

OrbPairId : 1368962, Prediction : -10.290865

CCC(=O)Nc1c[cH:10][c:11](cc1)[Br:12].CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1365093, Prediction : -3.121277

CCC(=O)Nc1c[cH:10][c:11]([cH:12][cH:13]1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1213179, Prediction : -10.496655

CCC(=O)Nc1ccc([cH:10][cH:11]1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1198848, Prediction : -9.085329

CCC(=O)Nc1c[cH:10][c:11](cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 1045448, Prediction : -9.015652

CCC(=O)N[c:12]1[cH:13]cc([cH:10][cH:11]1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 943553, Prediction : -10.608523

CCC(=O)[NH:12][c:11]1[cH:10]cc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:20][Br:21].BrBr

OrbPairId : 868936, Prediction : -5.501221

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:10]Br.BrBr

OrbPairId : 530305, Prediction : -8.807274

CCC(=O)Nc1ccc(cc1)Br.CCC(=O)Nc1ccc(cc1)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 529002, Prediction : -2.057926

OPReactantPairId: 2692, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1947, Prediction : 15.741053

Neg data

C[C:20](=[O:21])CBr.CC(=O)CBr.[C-:10]#N.[C-]#N

OrbPairId : 3510086, Prediction : 16.178968

OPReactantPairId: 1706, ReactionConditionsId: 1

NumPos: 1, numNeg: 27

Pos data

CCC(=O)N[c:11]1[cH:10]cc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 859, Prediction : -14.942084

Neg data

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].BrBr.BrBr

OrbPairId : 1421656, Prediction : -13.578308

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].BrBr.BrBr

OrbPairId : 1409291, Prediction : -9.049157

[H:20][CH:21](C)[C:22](=[O:23])Nc1cc[c:11]([cH:10]c1Br)[Br:12].CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1409121, Prediction : -11.368834

CCC(=O)Nc1cc[c:11]([cH:10]c1Br)[Br:12].CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1405342, Prediction : -2.266341

CCC(=O)Nc1[cH:10][cH:11]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1294941, Prediction : -13.368148

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1263336, Prediction : -14.398141

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1252218, Prediction : -12.225227

[H:20][CH:21](C)[C:22](=[O:23])Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1252037, Prediction : -14.580555

CCC(=O)Nc1[cH:13][cH:12][c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1248122, Prediction : -7.893272

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.BrBr.BrBr

OrbPairId : 1247300, Prediction : -12.725905

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.BrBr.BrBr

OrbPairId : 1237018, Prediction : -10.647736

[H:20][CH:21](C)[C:22](=[O:23])Nc1[cH:11][cH:10]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1236867, Prediction : -13.093558

CCC(=O)Nc1[cH:11][cH:10]c(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1233570, Prediction : -6.047832

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1081655, Prediction : -10.356147

[H:20][CH:21](C)[C:22](=[O:23])Nc1cc[c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1081493, Prediction : -12.815113

CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 1077924, Prediction : -5.804363

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1cc[c:11]([cH:10]c1Br)Br.BrBr.BrBr

OrbPairId : 1092886, Prediction : -12.404823

[H:20][CH:21](C)C(=O)Nc1cc[c:11]([cH:10]c1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 1092757, Prediction : -14.913363

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.BrBr.BrBr

OrbPairId : 985581, Prediction : -14.097815

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.BrBr.BrBr

OrbPairId : 975914, Prediction : -11.953753

[H:20][CH:21](C)[C:22](=[O:23])N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.BrBr.BrBr

OrbPairId : 975744, Prediction : -14.316374

CCC(=O)N[c:12]1[cH:11][cH:10]c(c[c:13]1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 971978, Prediction : -7.572644

[H:20][CH:21](C)C(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 560571, Prediction : -14.484731

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.BrBr

OrbPairId : 555660, Prediction : -9.582638

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 554356, Prediction : -2.679621

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 546616, Prediction : -14.596602

CCC(=O)Nc1ccc(cc1Br)Br.CCC(=O)Nc1ccc(cc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 546531, Prediction : -14.683933

OPReactantPairId: 2828, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC([C:11](=[C:10](C)Br)[O-:12])Br.CC(C(=C(C)Br)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 2098, Prediction : 12.927019

Neg data

CC([C:11](=[C:10](C)Br)[O-:12])Br.C[CH:20](C(=C(C)Br)[O-])[Br:21].BrBr.BrBr

OrbPairId : 3978364, Prediction : 13.611343

OPReactantPairId: 1503, ReactionConditionsId: 1

NumPos: 2, numNeg: 10

Pos data

CCC(=O)O[c:13]1cc[cH:10][cH:11][c:12]1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 641, Prediction : -11.413465

CCC(=O)O[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 643, Prediction : -14.068435

Neg data

CCC(=O)Oc1[cH:10][cH:11]ccc1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 602738, Prediction : -13.425954

CCC(=O)Oc1[cH:10][cH:11]ccc1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 600177, Prediction : -11.392795

CCC(=O)Oc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 492376, Prediction : -12.965573

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 482998, Prediction : -12.795650

CC[C:20](=[O:21])Oc1cc[cH:10][cH:11]c1Br.CCC(=O)Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 482905, Prediction : -13.764530

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.CCC(=O)Oc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 480655, Prediction : -10.748564

CCC(=O)O[c:13]1cc[cH:10][cH:11][c:12]1Br.CC[C:20](=[O:21])Oc1ccccc1Br.BrBr.BrBr

OrbPairId : 372882, Prediction : -13.487341

[H:20][CH:21](C)[C:22](=[O:23])Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 23369, Prediction : -10.812206

CC[C:20](=[O:21])Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.BrBr

OrbPairId : 23238, Prediction : -4.886271

CCC(=O)Oc1ccccc1Br.CCC(=O)Oc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 21816, Prediction : -2.679621

OPReactantPairId: 3231, ReactionConditionsId: 1

NumPos: 1, numNeg: 5

Pos data

[H:20][NH2+:21]O.CC(NO)[O-:10].CC(NO)[O-].[NH3+]O

OrbPairId : 2961, Prediction : 9.287300

Neg data

[H:21][C:20](C)(NO)[O-:10].CC(NO)[O-].[NH3+]O.[NH3+]O

OrbPairId : 5352122, Prediction : 10.815738

[H:20][NH2+:21]O.CC([NH:10]O)[O-].CC(NO)[O-].[NH3+]O

OrbPairId : 5341209, Prediction : 9.341529

C[CH:20]([NH:21]O)[O-:10].CC(NO)[O-].[NH3+]O.[NH3+]O

OrbPairId : 5351886, Prediction : 12.455383

[CH3:21][CH:20](NO)[O-:10].CC(NO)[O-].[NH3+]O.[NH3+]O

OrbPairId : 5351712, Prediction : 10.619740

[H:20][O:21][NH3+].CC(NO)[O-:10].CC(NO)[O-].[NH3+]O

OrbPairId : 5351407, Prediction : 9.766489

OPReactantPairId: 3152, ReactionConditionsId: 2

NumPos: 1, numNeg: 10

Pos data

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2729, Prediction : -16.767926

Neg data

c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:10]Br.BrBr

OrbPairId : 6382701, Prediction : -1.837152

c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 6378884, Prediction : -14.210750

c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 6378826, Prediction : -14.271937

c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:10][Br:11].BrBr

OrbPairId : 6374187, Prediction : -14.593490

c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 6387308, Prediction : -2.057926

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11]c(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 6061384, Prediction : -14.891672

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11]c(cc2Br)Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2Br)Br.BrBr.BrBr

OrbPairId : 6053839, Prediction : -14.771445

c1ccc(cc1)[C:20](=[O:21])Oc2[cH:10][cH:11]c(cc2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.BrBr.BrBr

OrbPairId : 6053737, Prediction : -15.650053

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11][c:12]([cH:13]c2Br)Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2Br)Br.BrBr.BrBr

OrbPairId : 5907975, Prediction : -16.400987

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11][c:12]([cH:13]c2Br)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 5915576, Prediction : -16.454401

OPReactantPairId: 1817, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][O+:21]=CCc1ccccc1.c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 979, Prediction : 16.199403

Neg data

c1ccc(cc1)C[CH:20]=[OH+:21].c1ccc(cc1)CC=[OH+].[OH2:10].O

OrbPairId : 1342325, Prediction : 17.683201

OPReactantPairId: 2150, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

CCO[C:20]1([CH2:21]C1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 1344, Prediction : 15.277895

Neg data

CC[O:21][C:20]1(CC1C)[O-:10].CCOC1(CC1C)[O-]

OrbPairId : 8876199, Prediction : 18.845105

OPReactantPairId: 1587, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 735, Prediction : 10.271495

Neg data

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

OrbPairId : 267337, Prediction : 10.827039

OPReactantPairId: 1489, ReactionConditionsId: 2

NumPos: 1, numNeg: 31

Pos data

c1[cH:10][c:11](c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 2692, Prediction : -12.065166

Neg data

c1cc(c(cc1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 8911939, Prediction : -2.057926

[H:20][O:21]c1ccc(cc1Br)Br.c1cc(c(cc1Br)Br)O.[Br:10]Br.BrBr

OrbPairId : 8911923, Prediction : -6.240920

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc(c(cc1Br)Br)O.[Br:10]Br.BrBr

OrbPairId : 8911702, Prediction : -6.267582

c1cc([c:11]([cH:10]c1Br)[Br:12])O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8901393, Prediction : -1.812078

[H:20][O:21]c1ccc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)[Br:12])O.BrBr.BrBr

OrbPairId : 8901376, Prediction : -6.081894

[H:20][O:21]c1ccc([cH:10][c:11]1[Br:12])Br.c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 8901357, Prediction : -11.529515

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)[Br:12])O.BrBr.BrBr

OrbPairId : 8900780, Prediction : -5.508434

[H:20][O:21][c:22]1[cH:23]cc([cH:10][c:11]1[Br:12])Br.c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 8900761, Prediction : -10.193092

c1[cH:10][c:11](c(cc1Br)Br)[OH:12].c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8897473, Prediction : -9.260768

[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8905389, Prediction : -1.810367

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.BrBr.BrBr

OrbPairId : 8905371, Prediction : -6.097883

[H:20][O:21]c1c[cH:10][c:11](cc1Br)[Br:12].c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 8905353, Prediction : -11.499300

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1[Br:12])Br)O.BrBr.BrBr

OrbPairId : 8904864, Prediction : -5.520345

[H:20][O:21][c:22]1[cH:23][cH:10][c:11](cc1Br)[Br:12].c1cc(c(cc1Br)Br)O.BrBr.BrBr

OrbPairId : 8904840, Prediction : -9.928810

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1[cH:10][c:11](c(cc1Br)Br)[OH:12].BrBr.BrBr

OrbPairId : 8897063, Prediction : -11.707487

c1cc(c(cc1Br)Br)[OH:10].c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8896214, Prediction : 2.136360

[H:20][O:21]c1ccc(cc1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 8896197, Prediction : -3.124600

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 8895759, Prediction : -1.366138

[H:20][O:21][c:22]1ccc(c[c:23]1Br)Br.c1cc(c(cc1Br)Br)[OH:10].BrBr.BrBr

OrbPairId : 8895682, Prediction : -9.589445

c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8881402, Prediction : -7.647144

[H:20][O:21]c1ccc(cc1Br)Br.c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 8881379, Prediction : -9.367772

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1[cH:13][c:12]([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 8880909, Prediction : -9.821621

[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8864883, Prediction : -7.176488

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 8864848, Prediction : -8.929800

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc([c:13]([cH:12][c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 8863985, Prediction : -9.437376

c1cc([c:11]([cH:10]c1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8862856, Prediction : -5.372842

[H:20][O:21]c1ccc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 8862831, Prediction : -7.078107

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.c1cc([c:11]([cH:10]c1Br)Br)O.BrBr.BrBr

OrbPairId : 8862051, Prediction : -7.752566

[H:20][O:21][c:22]1[cH:23]cc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 8838365, Prediction : -7.823383

[cH:10]1cc(c(c[c:11]1Br)Br)O.c1cc(c(cc1Br)Br)O.[Br:20][Br:21].BrBr

OrbPairId : 8839396, Prediction : -5.444684

[H:20][O:21]c1ccc(cc1Br)Br.[cH:10]1cc(c(c[c:11]1Br)Br)O.BrBr.BrBr

OrbPairId : 8839358, Prediction : -7.155709

OPReactantPairId: 1481, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:22]=[CH:23][C+:24](c2c1cccc2)C)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 616, Prediction : 25.295140

Neg data

C[C+:20]1C=CC(c2c1cccc2)Br.C[C+]1C=CC(c2c1cccc2)Br.[Br-:10].[Br-]

OrbPairId : 1167000, Prediction : 25.627859

OPReactantPairId: 1624, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C1CC[C:20](=[O:21])C(C1)CCC[NH2:10].C1CCC(=O)C(C1)CCCN

OrbPairId : 776, Prediction : -2.215672

Neg data

C1CCC(=O)C(C1)CCC[NH2:10].C1CC[C:20](=[O:21])C(C1)CCCN

OrbPairId : 887250, Prediction : -0.481126

OPReactantPairId: 3715, ReactionConditionsId: 2

NumPos: 2, numNeg: 42

Pos data

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3512, Prediction : -9.551048

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3513, Prediction : -7.083290

Neg data

[H:10][c:11]1ccccc1NC(=O)CC.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7725730, Prediction : -2.586223

[H:10][c:11]1ccc(cc1)NC(=O)CC.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7732733, Prediction : -4.254467

[H:10][N:11](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7722036, Prediction : -6.958777

CCC(=O)N[c:11]1cccc[cH:10]1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7701889, Prediction : 4.913452

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7698027, Prediction : -7.791181

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7696196, Prediction : -8.609069

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7695249, Prediction : -7.603370

CCC(=O)Nc1ccc[cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7694268, Prediction : 7.138644

CCC(=O)Nc1ccc[cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7694220, Prediction : -8.601715

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1cccc[cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7702838, Prediction : -9.043107

CCC(=O)Nc1cc[cH:10][cH:11]c1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7659499, Prediction : 1.786070

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7659156, Prediction : -8.956987

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7655805, Prediction : -8.788924

CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7654493, Prediction : 5.539907

CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7654429, Prediction : -9.513938

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1c[cH:11][cH:10]cc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7654126, Prediction : -9.428198

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:11][cH:10]cc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7650839, Prediction : -9.069999

CCC(=O)Nc1c[cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7649744, Prediction : 5.516756

CCC(=O)Nc1[cH:10][cH:11]ccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7608120, Prediction : 3.399932

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7607681, Prediction : -9.229350

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7604087, Prediction : -8.964306

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7602545, Prediction : 5.662346

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7602084, Prediction : -6.600739

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7599335, Prediction : -7.504597

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7598237, Prediction : -6.441521

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7596895, Prediction : 8.804796

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7553044, Prediction : -3.091209

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7549423, Prediction : -2.279921

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:10]c1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7548324, Prediction : -0.427579

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:10]c1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7548265, Prediction : -5.742972

[H:20][CH:21](C)[C:22](=[O:23])[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7548207, Prediction : -8.545000

CCC(=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7546958, Prediction : 9.658069

CCC(=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7546890, Prediction : -0.734879

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7567253, Prediction : -4.688629

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7563901, Prediction : -4.273069

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7562732, Prediction : -2.942341

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7562659, Prediction : -8.452894

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7561127, Prediction : 9.829969

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7561040, Prediction : -2.370179

CCC(=O)[NH:10][c:11]1ccccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7510908, Prediction : -0.420010

CC[C:13](=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7503584, Prediction : 3.602473

CC[C:11](=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7496413, Prediction : 1.689522

OPReactantPairId: 3716, ReactionConditionsId: 2

NumPos: 3, numNeg: 12

Pos data

CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3514, Prediction : -11.214658

CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3515, Prediction : -13.565136

CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3516, Prediction : -12.998242

Neg data

[H:10][c:11]1cccc(c1OC)Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7561515, Prediction : -9.526505

CO[c:11]1[cH:10]cccc1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7521902, Prediction : -6.569050

[H:10][c:11]1ccc(c(c1)Br)OC.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7553682, Prediction : -9.012553

COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7514472, Prediction : 4.294450

COc1[cH:10][cH:11]ccc1Br.COc1ccccc1Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7514403, Prediction : -10.452360

COc1c[cH:11][cH:10]cc1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7482949, Prediction : -7.231759

COc1[cH:10][cH:11][cH:12][cH:13]c1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7478949, Prediction : 2.396150

COc1[cH:10][cH:11][cH:12][cH:13]c1Br.COc1ccccc1Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7478859, Prediction : -12.430948

COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7475013, Prediction : 4.933076

COc1cc[cH:10][cH:11]c1Br.COc1ccccc1Br.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7474938, Prediction : -10.105625

COc1cc[cH:10][cH:11][c:12]1[Br:13].COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7449411, Prediction : -8.968192

CO[c:13]1cc[cH:10][cH:11][c:12]1Br.COc1ccccc1Br.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7435643, Prediction : 4.069443

OPReactantPairId: 3696, ReactionConditionsId: 2

NumPos: 2, numNeg: 37

Pos data

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3488, Prediction : -7.599759

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3486, Prediction : -10.121530

Neg data

[H:10][c:11]1cccc(c1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7463051, Prediction : -4.220559

[H:10][c:11]1ccc(cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7458858, Prediction : -4.315242

c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7454728, Prediction : 10.254586

c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7454646, Prediction : -3.026655

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)[OH:12].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7454594, Prediction : -5.001086

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)[OH:12].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7452417, Prediction : -5.162737

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7450428, Prediction : 9.295243

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7450351, Prediction : 1.111882

[H:20][O:21]c1ccccc1.c1ccc(cc1)[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7450309, Prediction : -2.496771

c1cc[c:11](cc1)[OH:10].c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7436982, Prediction : 0.554321

[H:10][O:11]c1ccccc1.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7478736, Prediction : -2.553057

[H:10][c:11]1ccccc1O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7467270, Prediction : -2.641857

[cH:11]1ccc(c[cH:10]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7424238, Prediction : 1.811869

[cH:11]1[cH:10]cc([cH:13][cH:12]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7420131, Prediction : 4.098009

c1ccc([cH:11][cH:10]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7416178, Prediction : 5.658117

c1ccc([cH:11][cH:10]1)O.c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7416108, Prediction : -10.014733

[H:20][O:21]c1ccccc1.c1ccc([cH:11][cH:10]1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7416063, Prediction : -10.056701

[H:20][O:21][c:22]1cccc[cH:23]1.c1ccc(cc1)[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7448360, Prediction : -9.090063

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7448181, Prediction : -0.959276

c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7400566, Prediction : 7.056463

c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7400485, Prediction : -8.658826

[H:20][O:21]c1ccccc1.c1ccc([cH:10][cH:11]1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7400438, Prediction : -8.716871

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc([cH:10][cH:11]1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7398643, Prediction : -9.855592

c1cc[c:11]([cH:10]c1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7396417, Prediction : 4.239995

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7361131, Prediction : 5.023042

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7356878, Prediction : 8.224160

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7356747, Prediction : -7.802322

c1[cH:10][cH:11]c(cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7338794, Prediction : 1.857082

c1c[cH:13][c:12]([cH:11][cH:10]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7379087, Prediction : 3.817235

[cH:11]1[cH:10]cc(cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7330188, Prediction : 5.552527

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7354374, Prediction : -9.034907

c1[cH:11][cH:10]c(cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7352343, Prediction : 3.366808

[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7316056, Prediction : 5.443961

[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7315949, Prediction : -9.589401

[H:20][O:21]c1ccccc1.[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7315885, Prediction : -9.854865

[cH:10]1[cH:11]cc(cc1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7311574, Prediction : 5.476272

[cH:10]1ccc(c[cH:11]1)O.c1ccc(cc1)O.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7306814, Prediction : 1.739816

OPReactantPairId: 2143, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 1336, Prediction : 10.020365

Neg data

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

OrbPairId : 1753936, Prediction : 11.456454

OPReactantPairId: 1493, ReactionConditionsId: 1

NumPos: 2, numNeg: 40

Pos data

c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 629, Prediction : -11.509456

[cH:11]1[cH:10]cc([c:13]([cH:12]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 632, Prediction : -14.178096

Neg data

c1ccc(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 335017, Prediction : -2.679621

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 334953, Prediction : -6.650499

[H:20][O:21][c:22]1cccc[c:23]1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 332600, Prediction : -7.355308

[H:20][O:21][c:22]1[cH:23]cccc1Br.c1ccc(c(c1)O)Br.[Br:10]Br.BrBr

OrbPairId : 332204, Prediction : -13.834871

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)O)Br.[Br:10][Br:11].BrBr

OrbPairId : 330851, Prediction : -13.742661

c1ccc(c(c1)[OH:10])Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 281232, Prediction : 1.595767

[H:20][O:21]c1ccccc1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 281164, Prediction : -3.567875

[H:20][O:21][c:22]1cccc[c:23]1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 276544, Prediction : -2.594826

[H:20][O:21][c:22]1[cH:23]cccc1Br.c1ccc(c(c1)[OH:10])Br.BrBr.BrBr

OrbPairId : 275921, Prediction : -9.215985

[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 207820, Prediction : -10.922979

[H:20][O:21]c1ccccc1Br.[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 207728, Prediction : -11.836510

c1[cH:11][cH:10]c(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 173243, Prediction : -6.337051

[H:20][O:21]c1ccccc1Br.c1[cH:11][cH:10]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 173160, Prediction : -7.742523

c1[cH:10][cH:11]c(c(c1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 201450, Prediction : -10.730584

[H:20][O:21]c1ccccc1Br.c1[cH:10][cH:11]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 201371, Prediction : -11.675005

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:10][cH:11]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 197351, Prediction : -12.281478

[H:20][O:21]c1ccccc1Br.c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.BrBr.BrBr

OrbPairId : 138699, Prediction : -12.578196

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:10][cH:11][c:12]([c:13](c1)O)Br.BrBr.BrBr

OrbPairId : 134834, Prediction : -13.080557

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:11]1[cH:12][cH:13]c(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 203827, Prediction : -12.453842

[H:20][O:21]c1cc[cH:11][cH:10]c1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 173068, Prediction : -11.841098

[H:20][O:21][c:22]1cccc[c:23]1Br.c1[cH:11][cH:10]c(c(c1)O)Br.BrBr.BrBr

OrbPairId : 169494, Prediction : -8.931960

[H:20][O:21][c:22]1cc[cH:11][cH:10][c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 169391, Prediction : -12.570620

[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 110978, Prediction : -7.900134

[H:20][O:21]c1ccccc1Br.[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 110897, Prediction : -9.401442

[H:20][O:21][c:12]1[cH:11][cH:10]cc[c:13]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 110795, Prediction : -13.799638

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:10]1cc[c:13]([c:12]([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 106791, Prediction : -10.407609

[cH:11]1ccc(c([cH:10]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 60965, Prediction : -9.294526

[H:20][O:21]c1ccccc1Br.[cH:11]1ccc(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 60881, Prediction : -10.167487

[H:20][O:21]c1[cH:10][cH:11]ccc1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 60789, Prediction : -14.131122

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:11]1ccc(c([cH:10]1)O)Br.BrBr.BrBr

OrbPairId : 55475, Prediction : -10.967203

[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 36218, Prediction : -7.984143

[H:20][O:21]c1ccccc1Br.[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.BrBr.BrBr

OrbPairId : 36117, Prediction : -9.432488

[H:20][O:21]c1[cH:13][cH:12][cH:11][cH:10]c1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 35954, Prediction : -13.628963

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:12]1[cH:11][cH:10]c(c([cH:13]1)O)Br.BrBr.BrBr

OrbPairId : 31581, Prediction : -10.451393

[H:20][O:21][c:22]1[cH:13][cH:12][cH:11][cH:10][c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 31450, Prediction : -14.017722

[cH:10]1ccc(c([cH:11]1)O)Br.c1ccc(c(c1)O)Br.[Br:20][Br:21].BrBr

OrbPairId : 28815, Prediction : -6.402538

[H:20][O:21]c1ccccc1Br.[cH:10]1ccc(c([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 28714, Prediction : -7.897310

[H:20][O:21]c1[cH:11][cH:10]ccc1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 28610, Prediction : -12.333404

[H:20][O:21][c:22]1cccc[c:23]1Br.[cH:10]1ccc(c([cH:11]1)O)Br.BrBr.BrBr

OrbPairId : 23159, Prediction : -9.047987

[H:20][O:21][c:22]1[cH:11][cH:10]cc[c:23]1Br.c1ccc(c(c1)O)Br.BrBr.BrBr

OrbPairId : 23042, Prediction : -12.988287

OPReactantPairId: 3722, ReactionConditionsId: 2

NumPos: 1, numNeg: 17

Pos data

c1c[cH:10][c:11]2ccccc2c1.c1ccc2ccccc2c1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3525, Prediction : -9.078901

Neg data

c1cc[c:11]2cccc[c:10]2c1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7502068, Prediction : 8.052097

c1cc[c:11]2cccc[c:10]2c1.c1ccc2ccccc2c1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7501979, Prediction : -6.481179

[cH:10]1ccc2ccc[cH:13][c:12]2[cH:11]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7482829, Prediction : 0.350584

c1ccc2ccc[cH:11][c:10]2c1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7475882, Prediction : -4.436854

[cH:13]1cc[c:10]2cccc[c:11]2[cH:12]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7443886, Prediction : 4.722241

[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7435471, Prediction : 10.721742

[cH:11]1ccc2ccccc2[cH:10]1.c1ccc2ccccc2c1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7435374, Prediction : -4.643348

[H:10][c:11]1cccc2c1cccc2.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7714468, Prediction : -3.280459

[H:10][c:11]1ccc2ccccc2c1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7710061, Prediction : -3.982189

[cH:10]1cc[c:13]2cccc[c:12]2[cH:11]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7509333, Prediction : 8.346468

[cH:10]1cc[c:13]2cccc[c:12]2[cH:11]1.c1ccc2ccccc2c1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7509229, Prediction : -7.301469

[cH:12]1[cH:11][cH:10]c2ccccc2[cH:13]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7407734, Prediction : 8.803345

[cH:12]1[cH:11][cH:10]c2ccccc2[cH:13]1.c1ccc2ccccc2c1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7407597, Prediction : -6.793948

[cH:10]1ccc2ccccc2[cH:11]1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7398466, Prediction : 10.041055

[cH:10]1ccc2ccccc2[cH:11]1.c1ccc2ccccc2c1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7398356, Prediction : -5.309910

c1ccc2c[cH:11][cH:10]cc2c1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7388877, Prediction : -2.089414

c1ccc2ccc[cH:10][c:11]2c1.c1ccc2ccccc2c1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7451948, Prediction : -2.168255

OPReactantPairId: 3707, ReactionConditionsId: 2

NumPos: 1, numNeg: 19

Pos data

c1ccn[cH:11][cH:10]1.c1ccncc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3500, Prediction : -9.778889

Neg data

[H:10][c:11]1cccnc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7446482, Prediction : -3.513329

[H:10][c:11]1ccncc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7443002, Prediction : -4.752112

[cH:11]1ccnc[cH:10]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7433237, Prediction : 2.471953

[cH:11]1[cH:10]cn[cH:13][cH:12]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7430244, Prediction : 4.203736

c1ccn[cH:11][cH:10]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7427176, Prediction : 5.846342

c1c[cH:13][n:12][cH:11][cH:10]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7397041, Prediction : 4.511980

c1c[cH:11][n:10]cc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7393492, Prediction : 4.894172

[cH:10]1[cH:11][cH:12][n:13]cc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7382668, Prediction : -5.014274

c1[cH:10][cH:11]ncc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7364216, Prediction : 2.063221

[cH:13]1[cH:12][cH:11][n:10]cc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7360821, Prediction : 3.273802

c1cc[n:12][cH:11][cH:10]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7407644, Prediction : 8.394485

c1cc[n:12][cH:11][cH:10]1.c1ccncc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7407556, Prediction : -5.710290

c1cc[n:10]cc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7404174, Prediction : 7.598371

c1cc[n:10]cc1.c1ccncc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7404104, Prediction : -4.730267

c1cc[n:10][cH:11]c1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7400512, Prediction : -0.318239

[cH:11]1[cH:10]cncc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7357369, Prediction : 6.085750

[cH:11]1[cH:10]cncc1.c1ccncc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7357282, Prediction : -9.599207

[cH:10]1[cH:11]cncc1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7343238, Prediction : 5.022846

[cH:10]1ccnc[cH:11]1.c1ccncc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7339753, Prediction : 1.352290

OPReactantPairId: 3117, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 2645, Prediction : 3.224623

Neg data

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

OrbPairId : 4846459, Prediction : 4.315972

OPReactantPairId: 1531, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

Pos data

CCO[c:13]1cc[cH:10][cH:11][c:12]1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 675, Prediction : -11.433593

CCO[c:13]1[cH:12][cH:11][cH:10]cc1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 676, Prediction : -14.081177

Neg data

CCOc1ccccc1Br.CCOc1ccccc1Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 600196, Prediction : -2.679621

CCOc1[cH:10][cH:11]ccc1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 456577, Prediction : -11.254632

CCOc1[cH:10][cH:11][cH:12][cH:13]c1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 370719, Prediction : -12.839282

CCOc1cc[cH:10][cH:11]c1Br.CCOc1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 361403, Prediction : -10.745820

OPReactantPairId: 1483, ReactionConditionsId: 2

NumPos: 2, numNeg: 20

Pos data

c1c[cH:10][c:11](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2688, Prediction : -7.157614

[cH:10]1[cH:11][cH:12][c:13](cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 2687, Prediction : -9.948132

Neg data

c1ccc(cc1)O.c1ccc(cc1)O.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 304030, Prediction : -2.057926

[H:20][O:21]c1ccccc1.c1ccc(cc1)O.[Br:10]Br.BrBr

OrbPairId : 303964, Prediction : -5.902764

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)O.[Br:10]Br.BrBr

OrbPairId : 302108, Prediction : -6.101632

c1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 254322, Prediction : -0.931507

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)[OH:12].BrBr.BrBr

OrbPairId : 254246, Prediction : -5.001086

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)[OH:12].BrBr.BrBr

OrbPairId : 250442, Prediction : -5.162737

c1ccc(cc1)[OH:10].c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 247021, Prediction : 2.409605

[H:20][O:21]c1ccccc1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 246954, Prediction : -2.496771

c1ccc([cH:11][cH:10]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 191659, Prediction : -9.465596

[H:20][O:21][c:22]1cccc[cH:23]1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 243740, Prediction : -9.090063

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc(cc1)[OH:10].BrBr.BrBr

OrbPairId : 243442, Prediction : -0.959276

c1ccc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 166311, Prediction : -8.204368

[H:20][O:21]c1ccccc1.c1ccc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 166226, Prediction : -8.716871

[H:20][O:21][c:22]1[cH:23]cccc1.c1ccc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 163338, Prediction : -9.855592

[cH:11]1[cH:10]cc(cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 58337, Prediction : -9.556358

[H:20][O:21][c:22]1[cH:23]cccc1.c1c[cH:10][c:11](cc1)O.BrBr.BrBr

OrbPairId : 97217, Prediction : -9.034907

[H:20][O:21]c1ccccc1.c1c[cH:10][c:11](cc1)O.BrBr.BrBr

OrbPairId : 100840, Prediction : -7.802322

[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 33766, Prediction : -9.538810

[H:20][O:21]c1ccccc1.[cH:12]1[cH:13]cc([cH:10][cH:11]1)O.BrBr.BrBr

OrbPairId : 33674, Prediction : -9.854865

[cH:10]1[cH:11]cc(cc1)O.c1ccc(cc1)O.[Br:20][Br:21].BrBr

OrbPairId : 26468, Prediction : -9.626482

OPReactantPairId: 1480, ReactionConditionsId: 2

NumPos: 2, numNeg: 14

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2668, Prediction : -4.933888

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2671, Prediction : -8.087889

Neg data

Cc1[cH:10][cH:11]cc2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 922668, Prediction : -6.769425

Cc1[cH:11][cH:10]cc2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 849075, Prediction : -7.481166

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 743592, Prediction : -4.482226

Cc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 707265, Prediction : -7.873010

Cc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 557458, Prediction : -7.434488

Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 541581, Prediction : -4.853589

Cc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 490612, Prediction : -6.291604

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 474598, Prediction : -5.327106

Cc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 390382, Prediction : -6.592851

Cc1cccc2c1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 375114, Prediction : -5.282196

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 311241, Prediction : -4.533032

C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 216914, Prediction : -6.126523

C[c:11]1cccc2[c:10]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 185227, Prediction : -7.376770

Cc1cccc2c1cccc2.Cc1cccc2c1cccc2.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 20690, Prediction : -2.057926

OPReactantPairId: 3564, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 3336, Prediction : 14.714379

Neg data

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

OrbPairId : 6860357, Prediction : 15.099042

OPReactantPairId: 2722, ReactionConditionsId: 3

NumPos: 1, numNeg: 4

Pos data

C[CH:20]=[N:21]C.CC=NC.CC#[C-:10].CC#[C-]

OrbPairId : 1978, Prediction : 1.251799

Neg data

[H:20][CH2:21]C=NC.CC=NC.CC#[C-:10].CC#[C-]

OrbPairId : 3602050, Prediction : 2.806797

[H:20][CH2:21][CH:22]=[N:23]C.CC=NC.CC#[C-:10].CC#[C-]

OrbPairId : 3601523, Prediction : 7.415007

[CH3:20][CH:21]=NC.CC=NC.CC#[C-:10].CC#[C-]

OrbPairId : 3601200, Prediction : 2.496671

CC=NC.CC=NC.[CH3:20][C:21]#[C-:10].CC#[C-]

OrbPairId : 3600671, Prediction : 3.304914

OPReactantPairId: 2383, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH:10]CCC[CH2:20][Br:21])[O-:12].CC(=CCCCCBr)[O-]

OrbPairId : 1603, Prediction : 11.475494

Neg data

C[C:11](=[CH:10]CCCCBr)[O-:12].CC(=CCCC[CH2:20][Br:21])[O-]

OrbPairId : 2526328, Prediction : 12.387067

OPReactantPairId: 3709, ReactionConditionsId: 2

NumPos: 2, numNeg: 43

Pos data

c1c[cH:10][c:11](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3505, Prediction : -9.418337

[cH:10]1[cH:11][cH:12][c:13](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3503, Prediction : -9.210083

Neg data

[H:10][O:11]CC=CCc1ccccc1.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7764936, Prediction : -1.946575

[H:10][C:11](=CCO)Cc1ccccc1.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7752306, Prediction : 1.150732

[H:10][C:11](=CCc1ccccc1)CO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7756358, Prediction : 2.746388

[H:10][c:11]1cccc(c1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7732746, Prediction : -5.649523

[H:10][c:11]1ccc(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7728469, Prediction : -4.148980

[H:10][c:11]1ccccc1CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7736829, Prediction : -5.603467

c1ccc(cc1)CC=C[CH2:11][OH:10].c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7715445, Prediction : 1.567510

c1ccc(cc1)CC=CC[OH:10].c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7724406, Prediction : 9.210119

c1ccc(cc1)CC=CC[OH:10].c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7724371, Prediction : 1.087645

[H:20][O:21]CC=CCc1ccccc1.c1ccc(cc1)CC=CC[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7724351, Prediction : -3.986617

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

OrbPairId : 7723590, Prediction : -6.184031

c1ccc(cc1)CC=CC[OH:10].c1ccc(cc1)CC=[CH:21][CH2:20]O.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7723526, Prediction : -8.300834

c1ccc(cc1)CC=[CH:21][CH2:20][OH:10].c1ccc(cc1)CC=CCO.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7723501, Prediction : -4.641126

[H:20][CH:21]([CH:22]=[CH:23]Cc1ccccc1)O.c1ccc(cc1)CC=CC[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7723296, Prediction : -8.156632

[H:20][CH:21]([CH:22]=[CH:23]CO)c1ccccc1.c1ccc(cc1)CC=CC[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7723068, Prediction : -8.716149

[H:20][CH:21](C=CCO)[c:22]1[cH:23]cccc1.c1ccc(cc1)CC=CC[OH:10].[N+](=O)=O.[N+](=O)=O

OrbPairId : 7721409, Prediction : -7.590223

c1ccc(cc1)C[CH:10]=[CH:11][CH2:12][OH:13].c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7700133, Prediction : -7.842337

c1ccc(cc1)CC=[CH:10][CH2:11]O.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7679502, Prediction : 2.588199

c1ccc(cc1)C[CH:10]=[CH:11]CO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7663458, Prediction : 8.983180

c1ccc(cc1)C[CH:10]=[CH:11]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7663398, Prediction : -5.109152

[H:20][O:21]CC=CCc1ccccc1.c1ccc(cc1)C[CH:10]=[CH:11]CO.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7663367, Prediction : -8.787706

c1ccc(cc1)[CH2:11][CH:10]=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7657651, Prediction : 0.761939

c1ccc(cc1)C[CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7674216, Prediction : 10.555925

c1ccc(cc1)C[CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7674166, Prediction : -3.656782

[H:20][O:21]CC=CCc1ccccc1.c1ccc(cc1)C[CH:11]=[CH:10]CO.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7674135, Prediction : -7.210704

c1ccc(cc1)C[CH:11]=[CH:10][CH2:20][OH:21].c1ccc(cc1)CC=CCO.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7673038, Prediction : -6.201698

c1cc[c:13](cc1)[CH2:12][CH:11]=[CH:10]CO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7620155, Prediction : 3.684286

c1c[cH:10][c:11](cc1)[CH2:12][CH:13]=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7633092, Prediction : -0.632623

[cH:11]1ccc(c[cH:10]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7593590, Prediction : 0.141498

[cH:11]1[cH:10]cc([cH:13][cH:12]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7587093, Prediction : 2.447627

c1ccc([cH:10][cH:11]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7549851, Prediction : 4.352198

c1ccc([cH:11][cH:10]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7579782, Prediction : 3.886300

c1cc[c:11]([cH:10]c1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7542271, Prediction : 2.465263

c1cc[c:12]([cH:11][cH:10]1)[CH2:13]C=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7534736, Prediction : 0.824409

c1c[cH:13][c:12]([cH:11][cH:10]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7510822, Prediction : 2.354283

[cH:10]1[cH:11][cH:12][c:13](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7475875, Prediction : 6.057146

c1c[cH:10][c:11](cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7466838, Prediction : 6.248737

c1[cH:10][cH:11]c(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7428711, Prediction : 0.179737

c1[cH:11][cH:10]c(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7457831, Prediction : 0.506318

[cH:11]1[cH:10]cc(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7408699, Prediction : 3.715326

[cH:12]1[cH:13]cc([cH:10][cH:11]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7375419, Prediction : 2.750291

[cH:10]1[cH:11]cc(cc1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7363780, Prediction : 5.645287

[cH:10]1ccc(c[cH:11]1)CC=CCO.c1ccc(cc1)CC=CCO.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7353071, Prediction : 1.891955

OPReactantPairId: 2924, ReactionConditionsId: 3

NumPos: 1, numNeg: 252

Pos data

C1CCC(CC1)N=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 2202, Prediction : -24.213912

Neg data

[H:10][NH:11]CCCC(=O)O.[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6048079, Prediction : -18.570938

[H:20][CH:21](CCN)C(=O)O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6047706, Prediction : -19.623881

[H:20][CH:21](CC[NH:11][H:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6047626, Prediction : -22.354476

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6047109, Prediction : -23.404344

[H:10][NH:11]CCCC(=O)O.[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6046553, Prediction : -23.009400

[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN

OrbPairId : 6046021, Prediction : -21.041789

[H:10][NH:11]CCC[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6045934, Prediction : -23.311800

[H:20][CH:21](CCN)[C:22](=O)[OH:23].[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045703, Prediction : -22.624316

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045502, Prediction : -11.416572

[H:10][NH:11]CCC[C:22](=[O:23])[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6045407, Prediction : -13.809211

[H:20][CH:21](CCN)[C:22](=[O:23])O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6045307, Prediction : -17.358143

[H:20][CH:21](CC[NH:11][H:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6045203, Prediction : -19.876369

[H:10][NH:11]CCCC(=O)O.[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6044956, Prediction : -17.852509

[H:10][NH:11]CC[CH2:23][C:22](=O)[O:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6044819, Prediction : -19.851413

[H:20][NH:21]CCCC(=O)O.[H:10][O:11]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6018681, Prediction : -22.733919

[H:20][CH:21](CCN)C(=O)O.[H:10][O:11]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6018309, Prediction : -23.825817

[H:10][O:11]C(=O)CCCN.[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6016118, Prediction : -14.004794

[H:20][CH:21](CCN)[C:22](=[O:23])O.[H:10][O:11]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6016022, Prediction : -20.697595

[H:20][CH:21](CCN)[C:22](=[O:23])[O:11][H:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6015942, Prediction : -23.662344

[H:10][O:11]C(=O)CCCN.[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6015741, Prediction : -20.405971

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.[H:10][O:11]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6013056, Prediction : -23.713735

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.[H:10][O:11]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6008554, Prediction : -22.638177

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974668, Prediction : -14.355590

[H:21][O:20]C(=O)CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5974593, Prediction : -16.829529

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5974526, Prediction : -6.090486

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5974461, Prediction : -8.400654

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974254, Prediction : -12.435133

[H:20][CH:21](CC[NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5974172, Prediction : -14.702565

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5974082, Prediction : 6.497059

[H:20][O:21][C:22](=[O:23])CCC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973993, Prediction : 4.294051

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973901, Prediction : -4.500888

[H:20][CH:21](CC[NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973810, Prediction : -7.155063

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973522, Prediction : -2.590271

[H:20][O:21][C:22](=O)[CH2:23]CC[NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5973436, Prediction : -4.570004

[H:21][CH:20](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5973023, Prediction : -19.316110

[H:21][CH:20](CC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5972953, Prediction : -21.998250

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C([CH2:20][C:21](=O)O)CN

OrbPairId : 5972723, Prediction : -13.213212

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5972650, Prediction : -16.687878

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 5972416, Prediction : -11.258676

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5972340, Prediction : -13.804294

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5972087, Prediction : -16.898757

[H:23][CH:22](C[NH2:10])[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5972002, Prediction : -19.124406

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5971778, Prediction : -13.963652

[H:20][CH:21]([CH2:22][CH2:23][NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5971693, Prediction : -15.972720

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5970818, Prediction : -13.116826

C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5966935, Prediction : -18.933069

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5966863, Prediction : -10.638031

[H:23][C:22]1(CCCCC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5965527, Prediction : -24.175684

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5965020, Prediction : -12.950682

C1C[CH2:23][CH:22](CC1)[N:21]=[C:20]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964726, Prediction : -21.415721

C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964546, Prediction : -16.021052

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964479, Prediction : -18.909335

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)CN

OrbPairId : 5964044, Prediction : -16.644930

[H:11][NH:10]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5960923, Prediction : -20.950465

[H:11][NH:10]CCC[C:21](=O)[OH:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5960846, Prediction : -23.232746

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5950505, Prediction : -18.037856

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5950240, Prediction : -19.206892

[H:20][CH:21](C[CH2:11][NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5950176, Prediction : -22.145098

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5949689, Prediction : -23.565348

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5949242, Prediction : -22.662910

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948954, Prediction : -21.763763

[H:21][O:20]C(=O)CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948878, Prediction : -24.110373

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(C[C:21](=O)[OH:20])CN

OrbPairId : 5948807, Prediction : -17.561133

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5948732, Prediction : -19.991068

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948522, Prediction : -21.905600

[H:20][CH:21](C[CH2:11][NH2:10])[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948442, Prediction : -24.028969

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948346, Prediction : -7.345315

[H:20][O:21][C:22](=[O:23])CC[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948263, Prediction : -9.736412

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5948180, Prediction : -16.017168

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6043331, Prediction : -22.951067

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2

OrbPairId : 6042997, Prediction : -22.414840

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6041739, Prediction : -19.502367

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6038739, Prediction : -19.151334

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6036022, Prediction : -22.842608

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.[H:10][NH:11]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 6035569, Prediction : -23.072029

[H:20][CH:21](C[CH2:11][NH2:10])[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5948090, Prediction : -18.605720

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5947860, Prediction : -15.439057

[H:20][O:21][C:22](=O)[CH2:23]C[CH2:11][NH2:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5947763, Prediction : -17.573210

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C([CH2:20][C:21](=O)O)CN

OrbPairId : 5947034, Prediction : -24.084200

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 5946747, Prediction : -22.344393

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5946525, Prediction : -23.098398

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10]

OrbPairId : 5946206, Prediction : -22.103245

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5945307, Prediction : -19.689184

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5940944, Prediction : -18.799795

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5939132, Prediction : -23.804189

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5938569, Prediction : -23.342525

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:11][NH2:10].C(CC(=O)O)CN

OrbPairId : 5938154, Prediction : -23.143512

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5976379, Prediction : -8.970375

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5976041, Prediction : -10.607429

[H:20][CH:21](CC[NH2:10])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5975973, Prediction : -13.448910

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10].C(CC(=O)O)[CH2:21][NH2:20]

OrbPairId : 5975626, Prediction : -17.965466

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975551, Prediction : -17.381964

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)C[NH2:10]

OrbPairId : 5975025, Prediction : -14.507739

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5880279, Prediction : -14.920585

[H:20][NH:21]CCCC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5880159, Prediction : -17.076540

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5879874, Prediction : -16.437750

[H:20][CH:21](CCN)C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5879806, Prediction : -19.623862

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)[CH2:21][NH2:20]

OrbPairId : 5879319, Prediction : -23.610436

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5879188, Prediction : -21.501095

[H:23][CH:22](CCC(=O)[OH:10])[NH:21][H:20].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5879110, Prediction : -23.123773

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5878461, Prediction : -18.722707

[H:20][NH:21][CH2:22][CH2:23]CC(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5878377, Prediction : -20.387361

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5878118, Prediction : -20.314286

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5878046, Prediction : -11.998944

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877859, Prediction : -17.009423

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877745, Prediction : 2.318406

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877665, Prediction : -9.374671

[H:20][CH:21](CCN)[C:22](=[O:23])[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5877586, Prediction : -12.455912

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5877392, Prediction : -6.703271

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C([CH2:20][C:21](=O)O)CN

OrbPairId : 5876707, Prediction : -18.930200

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5876641, Prediction : -22.057674

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.[CH2:21]([CH2:20]C(=O)O)CN

OrbPairId : 5876423, Prediction : -17.028344

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5876345, Prediction : -21.264976

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5876109, Prediction : -21.296892

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5876034, Prediction : -23.812836

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN

OrbPairId : 5875829, Prediction : -18.453398

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)[OH:10].C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 5875750, Prediction : -21.067469

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5874694, Prediction : -18.764680

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5870808, Prediction : -15.451649

C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5869064, Prediction : -18.978509

C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5868574, Prediction : -21.604073

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5868495, Prediction : -23.116972

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5868021, Prediction : -20.955697

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5837121, Prediction : -22.945839

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5836781, Prediction : -24.131181

C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN.C(C[C:21](=O)[OH:20])CN

OrbPairId : 5834788, Prediction : -23.067364

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5834462, Prediction : -12.452429

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5834368, Prediction : -20.462153

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)N=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN

OrbPairId : 5834189, Prediction : -19.620333

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:11](=O)[OH:10])CN.C(CC(=O)O)CN

OrbPairId : 5828673, Prediction : -22.852672

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4815051, Prediction : -15.281095

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4814725, Prediction : -16.646008

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:21][NH2:20].C(CC(=O)O)CN

OrbPairId : 4814290, Prediction : -22.984179

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4814184, Prediction : -22.164521

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4813562, Prediction : -20.621998

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4813190, Prediction : -20.063256

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4813078, Prediction : -13.222266

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4733578, Prediction : -22.140896

[H:21][O:20]C(=O)CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4733195, Prediction : -21.008898

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4733067, Prediction : -16.774208

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732832, Prediction : -21.344257

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732693, Prediction : -6.488835

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732548, Prediction : -15.299351

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4732274, Prediction : -14.765727

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4731522, Prediction : -23.482093

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4731237, Prediction : -21.357247

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4730945, Prediction : -22.539067

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4730650, Prediction : -21.525519

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12][CH:13]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4728674, Prediction : -21.670007

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4728083, Prediction : -18.950989

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4716368, Prediction : -18.149884

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4712225, Prediction : -23.257908

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4711295, Prediction : -22.791438

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4710301, Prediction : -22.607096

[H:20][NH:21]CCCC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4706167, Prediction : -19.591526

[H:20][CH:21](CCN)C(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4705881, Prediction : -20.719123

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4704751, Prediction : -23.903342

[H:21][O:20]C(=O)CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4704422, Prediction : -23.285611

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4704310, Prediction : -19.614955

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4704081, Prediction : -23.322885

[H:20][O:21][C:22](=[O:23])CCCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703953, Prediction : -9.586515

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703827, Prediction : -17.598108

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4703609, Prediction : -17.214494

C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4702817, Prediction : -24.013916

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4702603, Prediction : -24.172469

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4702369, Prediction : -23.340100

[H:20][C:21]1(CCCCC1)N=C=[N:10][CH:11]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4700921, Prediction : -23.936931

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4700508, Prediction : -20.938311

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10][CH:11]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4690006, Prediction : -22.434689

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CC[CH:11](CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4689382, Prediction : -20.066961

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812842, Prediction : -18.854397

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812704, Prediction : -0.256403

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812574, Prediction : -11.751657

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4812352, Prediction : -10.361492

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4811739, Prediction : -20.355297

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4811505, Prediction : -17.905935

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4811261, Prediction : -21.739069

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4811007, Prediction : -20.153396

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4809605, Prediction : -20.868220

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4809128, Prediction : -18.247987

[H:20][C:21]1(CCCCC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4809018, Prediction : -22.429527

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=[N:12]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4801706, Prediction : -23.627184

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4798711, Prediction : -16.256181

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4794443, Prediction : -20.328116

C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4793364, Prediction : -22.656924

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4793122, Prediction : -22.763698

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4791846, Prediction : -21.607162

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787787, Prediction : -14.222727

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787507, Prediction : -15.728737

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:21][NH2:20].C(CC(=O)O)CN

OrbPairId : 4787122, Prediction : -22.260519

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4787024, Prediction : -21.293212

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4786501, Prediction : -19.007542

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4786161, Prediction : -19.226909

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4786070, Prediction : -12.250533

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785869, Prediction : -17.402806

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785756, Prediction : 1.875870

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785651, Prediction : -9.756056

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785433, Prediction : -7.598711

[H:21][CH:20](CCN)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4785081, Prediction : -24.115807

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4784810, Prediction : -19.482154

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4784586, Prediction : -16.350526

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4784372, Prediction : -20.883867

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4776045, Prediction : -23.067844

C1CCC(CC1)[N:10]=C=[N:21][CH:20]2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772883, Prediction : -22.050745

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772553, Prediction : -18.185672

C1CCC(CC1)[N:10]=[C:20]=[N:21]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772179, Prediction : -21.764773

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)[N:21]=[C:20]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4772087, Prediction : -23.909748

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4771989, Prediction : -15.294586

[H:21][C:20]1(CCCCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4768328, Prediction : -16.540063

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4767919, Prediction : -19.325176

C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4766948, Prediction : -21.475357

C1C[CH2:21][CH:20](CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4766833, Prediction : -13.811433

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4766735, Prediction : -22.225768

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4765675, Prediction : -20.704842

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4765543, Prediction : -23.448740

[H:20][NH:21]CCCC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762312, Prediction : -14.836419

[H:20][CH:21](CCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4762035, Prediction : -15.962025

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:21][NH2:20].C(CC(=O)O)CN

OrbPairId : 4761630, Prediction : -21.819646

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4761536, Prediction : -21.222344

[H:20][NH:21][CH2:22][CH2:23]CC(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760989, Prediction : -20.361116

[H:21][O:20]C(=O)CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760684, Prediction : -18.419429

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(C[C:21](=O)[OH:20])CN.C(CC(=O)O)CN

OrbPairId : 4760591, Prediction : -14.343516

[H:20][CH:21](CCN)[C:22](=O)[OH:23].C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760391, Prediction : -19.507309

[H:20][O:21][C:22](=[O:23])CCCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760265, Prediction : -4.545327

[H:20][CH:21](CCN)[C:22](=[O:23])O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4760140, Prediction : -13.476750

[H:20][O:21][C:22](=O)[CH2:23]CCN.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4759929, Prediction : -13.066345

[H:21][CH:20](CCN)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4759562, Prediction : -23.408810

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C([CH2:20][C:21](=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4759353, Prediction : -21.274077

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.[CH2:21]([CH2:20]C(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4759141, Prediction : -19.476078

[H:23][CH:22](CN)[CH:21]([H:20])C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4758904, Prediction : -20.618741

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4758690, Prediction : -19.642120

[H:20][C:21]1(CCCCC1)N=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4757292, Prediction : -19.696835

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4756860, Prediction : -16.434324

[H:20][C:21]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4756743, Prediction : -19.478241

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4749573, Prediction : -23.093230

[H:20][C:21]1(CCCCC1)[N:22]=[C:23]=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4745630, Prediction : -16.026666

[H:21][C:20]1(CCCCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4741780, Prediction : -13.993367

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1CC[CH:20](CC1)[N:21]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4741406, Prediction : -21.094385

C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C1C[CH2:21][CH:20](CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4740394, Prediction : -22.796801

C1C[CH2:21][CH:20](CC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4740279, Prediction : -13.515162

[H:23][CH:22]1CCCC[C:21]1([H:20])N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4740172, Prediction : -20.831377

[H:23][CH:22]1CCCC[C:21]1([H:20])[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4740030, Prediction : -23.392088

[H:20][C:21]1([CH2:22][CH2:23]CCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=[C:11]=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4738997, Prediction : -20.721665

[H:20][C:21]1([CH2:22][CH2:23]CCC1)[N:10]=[C:11]=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4738864, Prediction : -23.114293

[H:20][NH:21]CCCC(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4735289, Prediction : -17.311246

[H:20][CH:21](CCN)C(=O)O.C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4734935, Prediction : -18.450501

C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)[CH2:21][NH2:20].C(CC(=O)O)CN

OrbPairId : 4734419, Prediction : -23.980569

[H:23][CH:22](CCC(=O)O)[NH:21][H:20].C1CC[CH:13](CC1)[N:12]=[C:11]=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4734305, Prediction : -23.047096

[H:20][CH:21]([CH2:22][CH2:23]N)C(=O)O.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN

OrbPairId : 4784143, Prediction : -18.538518

[H:20][C:21]1(CCCCC1)N=C=[N:10]C2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4782842, Prediction : -20.752358

[H:20][C:21]1(CCCCC1)N=C=NC2CCCCC2.C1CCC(CC1)[N:10]=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4782464, Prediction : -17.618503

[H:20][C:21]1(CCCCC1)[N:10]=C=NC2CCCCC2.C1CCC(CC1)N=C=NC2CCCCC2.C(CC(=O)O)CN.C(CC(=O)O)CN

OrbPairId : 4782356, Prediction : -21.001944

OPReactantPairId: 3718, ReactionConditionsId: 2

NumPos: 2, numNeg: 17

Pos data

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3520, Prediction : -9.256941

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3519, Prediction : -10.003853

Neg data

[H:10][c:11]1ccc(cc1)OCC.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7608325, Prediction : -4.313000

[H:10][c:11]1ccccc1OCC.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7600312, Prediction : -4.774025

CCO[c:11]1cccc[cH:10]1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7579721, Prediction : 2.091142

CCOc1ccc[cH:11][cH:10]1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7572383, Prediction : 4.945067

CCOc1cc[cH:10][cH:11]c1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7537643, Prediction : 1.731098

CCOc1c[cH:11][cH:10]cc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7528738, Prediction : 5.456877

CCOc1c[cH:13][cH:12][cH:11][cH:10]1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7533270, Prediction : 3.325323

CCOc1[cH:10][cH:11]ccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7490133, Prediction : 1.125542

CCO[c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7480244, Prediction : 6.172145

CCO[c:13]1[cH:12][cH:11][cH:10]cc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7485297, Prediction : 5.121471

CC[O:12][c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7448546, Prediction : 8.269790

CC[O:12][c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7448445, Prediction : -4.640781

C[CH2:13][O:12][c:11]1[cH:10]cccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7430981, Prediction : 2.328178

C[CH2:11][O:10]c1ccccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7424623, Prediction : 0.929282

CC[O:10]c1ccccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7442586, Prediction : 10.595763

CC[O:10]c1ccccc1.CCOc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7442509, Prediction : -0.645145

CC[O:10][c:11]1ccccc1.CCOc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7436949, Prediction : -1.656545

OPReactantPairId: 1511, ReactionConditionsId: 1

NumPos: 2, numNeg: 4

Pos data

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 651, Prediction : -5.508741

CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.CC(=O)c1ccc2ccccc2c1.[Br:20][Br:21].BrBr

OrbPairId : 652, Prediction : -5.310919

Neg data

CC(=O)c1ccc2ccccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 1611304, Prediction : -2.679621

C[C:20](=[O:21])c1ccc2ccccc2c1.CC(=O)c1ccc2ccccc2c1.[Br:10]Br.BrBr

OrbPairId : 1601205, Prediction : -2.301572

CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.C[C:20](=[O:21])c1ccc2ccccc2c1.BrBr.BrBr

OrbPairId : 1082641, Prediction : -5.248309

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.C[C:20](=[O:21])c1ccc2ccccc2c1.BrBr.BrBr

OrbPairId : 780194, Prediction : -5.461796

OPReactantPairId: 3652, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](CCc1cccc(c1)OC)[C:22](=[O:23])CCC2(C(=O)CCC2=O)C.CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC.[OH-:10].[OH-]

OrbPairId : 3436, Prediction : 14.307128

Neg data

[H:20][CH:21](CC1(C(=O)CCC1=O)C)[C:22](=[O:23])CCCc2cccc(c2)OC.CC1(C(=O)CCC1=O)CCC(=O)CCCc2cccc(c2)OC.[OH-:10].[OH-]

OrbPairId : 7158349, Prediction : 14.493333

OPReactantPairId: 3143, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

CO[c:13]1[c:12]([cH:11][cH:10]cc1Br)Br.COc1c(cccc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 2698, Prediction : -17.577918

Neg data

COc1c(cccc1Br)Br.COc1c(cccc1Br)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 5094227, Prediction : -2.057926

COc1c(cccc1Br)Br.COc1c(cccc1Br)Br.[Br:21][Br:20].BrBr

OrbPairId : 5091669, Prediction : -14.210750

COc1c(cccc1Br)Br.COc1c(cccc1Br)Br.[Br:10][Br:11].[Br:20][Br:21]

OrbPairId : 5091630, Prediction : -14.271937

COc1c([cH:11][cH:10]cc1Br)Br.COc1c(cccc1Br)Br.[Br:20][Br:21].BrBr

OrbPairId : 4976190, Prediction : -17.569715

OPReactantPairId: 3151, ReactionConditionsId: 2

NumPos: 1, numNeg: 6

Pos data

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cc(cc2)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 2728, Prediction : -13.101301

Neg data

c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 6339643, Prediction : -2.057926

c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.[Br:10]Br.BrBr

OrbPairId : 6335203, Prediction : -1.635736

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cc(cc2)Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2)Br.BrBr.BrBr

OrbPairId : 5730573, Prediction : -12.938258

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cc(cc2)Br.c1ccc(cc1)[C:20](=[O:21])Oc2ccc(cc2)Br.BrBr.BrBr

OrbPairId : 5631211, Prediction : -7.286662

c1ccc(cc1)[C:20](=[O:21])[O:12][c:11]2[cH:10]cc(cc2)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.BrBr.BrBr

OrbPairId : 5631100, Prediction : -8.454300

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cc(cc2)Br.c1ccc(cc1)C(=O)Oc2ccc(cc2)Br.[Br:20][Br:21].BrBr

OrbPairId : 5640165, Prediction : -7.844655

OPReactantPairId: 1801, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CC[CH+:20]O.CC[CH+]O.C=CC[O-:10].C=CC[O-]

OrbPairId : 962, Prediction : 20.343778

Neg data

CC[CH+:20]O.CC[CH+]O.C=C[CH2:11][O-:10].C=CC[O-]

OrbPairId : 763382, Prediction : 21.676251

OPReactantPairId: 1438, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH2:10])[OH:12].CC(=C)O.c1ccc(cc1)[CH:20]=[OH+:21].c1ccc(cc1)C=[OH+]

OrbPairId : 568, Prediction : 11.194226

Neg data

C[C:11](=[CH2:10])O.CC(=C)O.c1ccc(cc1)[CH:20]=[OH+:21].c1ccc(cc1)C=[OH+]

OrbPairId : 62813, Prediction : 12.358507

OPReactantPairId: 3148, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data

CO[c:11]1[cH:10]cc(c(c1)[N+](=O)[O-])Br.COc1ccc(c(c1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 2724, Prediction : -13.049562

Neg data

COc1ccc(c(c1)[N+](=O)[O-])Br.COc1ccc(c(c1)[N+](=O)[O-])Br.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 5212482, Prediction : -2.057926

COc1[cH:10][cH:11]c(c(c1)[N+](=O)[O-])Br.COc1ccc(c(c1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 5082177, Prediction : -10.768350

COc1[cH:10][cH:11][c:12]([c:13](c1)[N+](=O)[O-])Br.COc1ccc(c(c1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 5027438, Prediction : -10.939480

C[O:12][c:11]1ccc(c([cH:10]1)[N+](=O)[O-])Br.COc1ccc(c(c1)[N+](=O)[O-])Br.[Br:20][Br:21].BrBr

OrbPairId : 4918804, Prediction : -9.422157

OPReactantPairId: 1688, ReactionConditionsId: 1

NumPos: 2, numNeg: 36

Pos data

CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 843, Prediction : -7.225267

CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 841, Prediction : -9.950461

Neg data

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1cccc[cH:10]1.BrBr.BrBr

OrbPairId : 1256221, Prediction : -9.512628

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 1230249, Prediction : -8.066846

CCC(=O)Nc1ccc[cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 1226784, Prediction : -8.728856

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 1239913, Prediction : -8.268935

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)Nc1ccc[cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 1233687, Prediction : -9.046452

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 1106608, Prediction : -9.412638

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.BrBr.BrBr

OrbPairId : 1095490, Prediction : -9.228014

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1c[cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 1090338, Prediction : -9.901339

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1c[cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 1080009, Prediction : -9.525921

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 957047, Prediction : -9.691705

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.BrBr.BrBr

OrbPairId : 947419, Prediction : -9.410355

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 942349, Prediction : -7.091853

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 935100, Prediction : -7.957326

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)N[c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 931944, Prediction : -6.921181

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 852676, Prediction : -5.377327

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 845218, Prediction : -4.901593

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 842689, Prediction : -3.584509

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:12][c:11]1[cH:10]cccc1.BrBr.BrBr

OrbPairId : 842526, Prediction : -9.082010

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CC[C:20](=[O:21])Nc1ccccc1.BrBr.BrBr

OrbPairId : 842225, Prediction : -4.919747

CC[C:20](=[O:21])[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.BrBr.BrBr

OrbPairId : 842091, Prediction : -6.098499

CCC(=O)[NH:12][c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 839145, Prediction : -1.501233

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 813082, Prediction : -2.903639

CCC(=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 807302, Prediction : 0.108684

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 821123, Prediction : -3.785817

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 810530, Prediction : -1.052900

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)[NH:10]c1ccccc1.BrBr.BrBr

OrbPairId : 810398, Prediction : -6.385740

[H:20][CH:21](C)[C:22](=[O:23])[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.BrBr.BrBr

OrbPairId : 810277, Prediction : -9.168757

CCC(=O)[NH:10]c1ccccc1.CC[C:20](=[O:21])Nc1ccccc1.BrBr.BrBr

OrbPairId : 810158, Prediction : -3.083960

CC[C:20](=[O:21])[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.BrBr.BrBr

OrbPairId : 810014, Prediction : 1.678095

C[CH2:21][C:20](=O)[NH:10]c1ccccc1.CCC(=O)Nc1ccccc1.BrBr.BrBr

OrbPairId : 809762, Prediction : -4.856806

[H:20][N:21](c1ccccc1)C(=O)CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 502675, Prediction : -6.343007

[H:20][N:21]([c:22]1[cH:23]cccc1)C(=O)CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 499201, Prediction : -5.984804

[H:20][N:21](c1ccccc1)[C:22](=[O:23])CC.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 497488, Prediction : -4.282778

[H:20][CH:21](C)[C:22](=[O:23])Nc1ccccc1.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 497382, Prediction : -9.180683

CC[C:20](=[O:21])Nc1ccccc1.CCC(=O)Nc1ccccc1.[Br:10]Br.BrBr

OrbPairId : 497276, Prediction : -5.876880

CCC(=O)Nc1ccccc1.CCC(=O)Nc1ccccc1.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 495986, Prediction : -2.679621

OPReactantPairId: 3726, ReactionConditionsId: 2

NumPos: 2, numNeg: 19

Pos data

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3533, Prediction : -9.487161

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3532, Prediction : -9.989213

Neg data

[H:10][c:11]1ccc(cc1)OC(=O)c2ccccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7980023, Prediction : -4.315806

[H:10][c:11]1ccccc1OC(=O)c2ccccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7972208, Prediction : -4.947427

c1ccc(cc1)C(=O)O[c:11]2cccc[cH:10]2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7942189, Prediction : 1.931102

c1ccc(cc1)C(=O)Oc2ccc[cH:11][cH:10]2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7935053, Prediction : 4.770910

c1ccc(cc1)C(=O)Oc2c[cH:11][cH:10]cc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7891732, Prediction : -9.358508

c1ccc(cc1)C(=O)Oc2cc[cH:10][cH:11]c2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7902055, Prediction : 1.728152

c1ccc(cc1)C(=O)Oc2c[cH:13][cH:12][cH:11][cH:10]2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7898276, Prediction : 3.163528

c1ccc(cc1)C(=O)Oc2c[cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7893866, Prediction : 5.454104

c1ccc(cc1)C(=O)Oc2[cH:10][cH:11]ccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7857975, Prediction : 0.959549

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7853259, Prediction : 5.137691

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7850854, Prediction : -9.150573

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7848058, Prediction : 5.990599

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7845427, Prediction : -8.766973

c1ccc(cc1)[C:20](=[O:21])O[c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7845395, Prediction : -9.351185

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)[C:20](=[O:21])Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7815024, Prediction : -2.252690

c1ccc(cc1)[C:20](=[O:21])[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7814991, Prediction : -3.513476

c1ccc(cc1)[C:13](=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7790199, Prediction : 0.593185

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7817849, Prediction : 8.170601

c1ccc(cc1)C(=O)[O:12][c:11]2[cH:10]cccc2.c1ccc(cc1)C(=O)Oc2ccccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7817802, Prediction : -4.758944

OPReactantPairId: 2406, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C=C)([O-:10])[O:21]C(=O)C.CCOC(C=C)([O-])OC(=O)C

OrbPairId : 2446, Prediction : 23.903560

Neg data

CC[O:21][C:20](C=C)([O-:10])OC(=O)C.CCOC(C=C)([O-])OC(=O)C

OrbPairId : 2552843, Prediction : 24.197106

OPReactantPairId: 1788, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 949, Prediction : 12.733406

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

OrbPairId : 954, Prediction : 13.246670

Neg data

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

OrbPairId : 758735, Prediction : 13.247445

OPReactantPairId: 3723, ReactionConditionsId: 2

NumPos: 2, numNeg: 23

Pos data

CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3526, Prediction : -13.470671

CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3527, Prediction : -9.206391

Neg data

[H:10][c:11]1ccc(cc1OC)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7647985, Prediction : -4.764070

[H:10][c:11]1ccc(cc1[N+](=O)[O-])OC.COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7641033, Prediction : -6.930031

COc1cc[cH:10][c:11](c1)[N+:12](=[O:13])[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7605880, Prediction : -3.093341

[H:10][c:11]1c(cccc1OC)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7637225, Prediction : -7.691401

COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7577050, Prediction : 8.984785

COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7576987, Prediction : -6.189628

COc1cc[cH:10][c:11](c1)[N+:12](=O)[O-:13].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7614719, Prediction : 1.603401

CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7585258, Prediction : -1.774049

CO[c:11]1[cH:12][cH:13]cc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7581294, Prediction : 3.203738

CO[c:11]1[cH:12][cH:13]cc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7581209, Prediction : -12.314919

COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7531202, Prediction : 7.057526

COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7531122, Prediction : -8.104485

CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7477908, Prediction : 6.210768

CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7477826, Prediction : -8.940121

COc1c[cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7540720, Prediction : -5.500115

COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7536039, Prediction : 8.714896

COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7535951, Prediction : -6.683812

COc1ccc[c:11]([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7488409, Prediction : -4.482233

CO[c:13]1cc[cH:10][c:11]([cH:12]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7483259, Prediction : 4.524423

CO[c:13]1cc[cH:10][c:11]([cH:12]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7483149, Prediction : -11.058882

C[O:12][c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7444439, Prediction : 5.407325

C[O:12][c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7444327, Prediction : -6.344796

[CH3:13][O:12][c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7425550, Prediction : -7.571841

OPReactantPairId: 1539, ReactionConditionsId: 1

NumPos: 2, numNeg: 15

Pos data

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 684, Prediction : -6.323695

CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 685, Prediction : -9.302123

Neg data

COc1[cH:10][cH:11]cc2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1180383, Prediction : -6.590405

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 1005863, Prediction : -7.964070

COc1cc[cH:10][c:11]2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 988245, Prediction : -5.177020

COc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 951574, Prediction : -8.492934

COc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 786061, Prediction : -8.105303

COc1cccc2c1cc[cH:11][cH:10]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 767092, Prediction : -5.506720

COc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 708276, Prediction : -7.062403

COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 688651, Prediction : -5.968843

COc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 596998, Prediction : -7.223855

COc1cccc2c1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 579423, Prediction : -5.933515

COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 510746, Prediction : -5.328011

CO[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 408332, Prediction : -7.462471

CO[c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 375759, Prediction : -8.071722

C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 272344, Prediction : -4.861160

COc1cccc2c1cccc2.COc1cccc2c1cccc2.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 138429, Prediction : -2.679621

OPReactantPairId: 2390, ReactionConditionsId: 3

NumPos: 1, numNeg: 10

Pos data

C[CH2:20][Br:21].CCBr.[N-]=[N+]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 1611, Prediction : 13.739880

Neg data

[H:20][CH:21](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357741, Prediction : 21.813042

[H:20][CH2:21]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357666, Prediction : 20.027049

[H:21][CH:20](C)Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357461, Prediction : 17.937375

[H:20][CH2:21][CH2:22][Br:23].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357377, Prediction : 20.537028

C[CH2:20][Br:21].CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357290, Prediction : 22.984334

[CH3:21][CH2:20]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357220, Prediction : 18.989458

[H:23][CH2:22][CH:21]([H:20])Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357133, Prediction : 16.510528

[H:21][CH2:20]CBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2357050, Prediction : 16.016330

[CH3:20][CH2:21]Br.CCBr.[N-:12]=[N+:11]=[N-:10].[N-]=[N+]=[N-]

OrbPairId : 2356866, Prediction : 17.178096

CCBr.CCBr.[N-:12]=[N+:11]=[N-:10].[N-:20]=[N+:21]=[N-]

OrbPairId : 2356722, Prediction : 14.776841

OPReactantPairId: 3657, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[C:22](=[O:23])CCC1(CCCCC1=O)C.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 3441, Prediction : 13.888095

Neg data

[H:20][CH:21](CC1(CCCCC1=O)C)[C:22](=[O:23])CC.CCC(=O)CCC1(CCCCC1=O)C.[OH-:10].[OH-]

OrbPairId : 7713781, Prediction : 14.762327

OPReactantPairId: 3147, ReactionConditionsId: 2

NumPos: 2, numNeg: 8

Pos data

CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2723, Prediction : -8.917666

CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 2722, Prediction : -12.618553

Neg data

CO[c:11]1[cH:12][cH:13]cc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5098043, Prediction : -11.376751

COc1[cH:10][cH:11]cc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5091851, Prediction : -6.348972

COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5037804, Prediction : -6.465313

COc1cc[cH:10][c:11](c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 5031503, Prediction : -7.537737

C[O:12][c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 4926749, Prediction : -4.410708

CO[c:13]1cc[cH:10][c:11]([cH:12]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 4971756, Prediction : -10.013750

CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:20][Br:21].BrBr

OrbPairId : 4965305, Prediction : -8.492496

COc1cccc(c1)[N+](=O)[O-].COc1cccc(c1)[N+](=O)[O-].[Br:10]Br.[Br:20][Br:21]

OrbPairId : 4874919, Prediction : -2.057926

OPReactantPairId: 3725, ReactionConditionsId: 2

NumPos: 2, numNeg: 34

Pos data

C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3531, Prediction : -10.620348

C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3529, Prediction : -10.309869

Neg data

[H:10][c:11]1ccc(cc1)C#C.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7571398, Prediction : -4.206214

[H:10][c:11]1cccc(c1)C#C.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7567061, Prediction : -5.706624

C#C[c:11]1cccc[cH:10]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7546110, Prediction : 0.898882

C#Cc1ccc[cH:11][cH:10]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7539306, Prediction : 4.167212

C#Cc1cc[cH:11][cH:10]c1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7520282, Prediction : 0.100817

[H:10][c:11]1ccccc1C#C.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7562941, Prediction : -5.765380

[H:10][C:11]#Cc1ccccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7558617, Prediction : 6.810082

[H:10][C:11]#Cc1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7558538, Prediction : -9.278588

C#Cc1cc[cH:10][cH:11]c1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7507704, Prediction : 1.840207

C#Cc1c[cH:13][cH:12][cH:11][cH:10]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7503556, Prediction : 2.582168

C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7499645, Prediction : 5.563922

C#Cc1c[cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7499572, Prediction : -10.125054

C#Cc1c[cH:10][cH:11][cH:12][cH:13]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7527704, Prediction : 2.401039

C#Cc1ccc[cH:10][cH:11]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7524046, Prediction : 3.822878

C#Cc1c[cH:10][cH:11]cc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7482454, Prediction : 3.654240

C#Cc1[cH:11][cH:10]ccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7478219, Prediction : 0.143346

C#Cc1[cH:10][cH:11]ccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7465001, Prediction : 0.348317

C#C[c:13]1[cH:12][cH:11][cH:10]cc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7460563, Prediction : 4.735619

C#C[c:12]1[cH:13]cc[cH:10][cH:11]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7451693, Prediction : 2.161072

[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7447208, Prediction : 7.244966

[CH:10]#[C:11][c:12]1[cH:13]cccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7447093, Prediction : -9.073188

[CH:10]#[C:11][c:12]1cccc[cH:13]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7437366, Prediction : 7.887211

[CH:10]#[C:11][c:12]1cccc[cH:13]1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7437255, Prediction : -7.736686

C#[C:10][c:11]1ccccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7416923, Prediction : -1.328899

C#C[c:11]1[cH:10]cccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7456273, Prediction : 4.793491

[CH:13]#[C:12][c:11]1[cH:10]cccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7411983, Prediction : 1.604438

[CH:11]#[C:10]c1ccccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7406484, Prediction : 6.326791

[CH:11]#[C:10]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7406392, Prediction : -8.763694

[CH:20]#[C:21]c1ccccc1.C#Cc1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7400703, Prediction : -9.217699

[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7394192, Prediction : 9.122970

[CH:10]#[C:11]c1ccccc1.C#Cc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 7394093, Prediction : -5.813287

C#[C:13][c:12]1ccc[cH:10][cH:11]1.C#Cc1ccccc1.[N+:21](=[O:20])=O.[N+](=O)=O

OrbPairId : 7427302, Prediction : 3.314802

[CH:10]#[C:11]c1ccccc1.[CH:20]#[C:21][c:22]1[cH:23]cccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7388950, Prediction : -9.501958

[CH:21]#[C:20]c1ccccc1.C#Cc1ccccc1.[N+](=O)=O.[N+](=O)=O

OrbPairId : 7388094, Prediction : -9.891682

OPReactantPairId: 1480, ReactionConditionsId: 1

NumPos: 2, numNeg: 13

Pos data

C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 614, Prediction : -5.565208

C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 615, Prediction : -8.663712

Neg data

Cc1[cH:10][cH:11]cc2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 920192, Prediction : -7.389798

Cc1[cH:11][cH:10]cc2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 847056, Prediction : -8.083834

Cc1cc[cH:10][c:11]2c1cccc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 741932, Prediction : -5.120936

Cc1cc[cH:13][c:12]2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 705717, Prediction : -8.482343

Cc1cc[cH:10][c:11]2c1cc[cH:13][cH:12]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 556983, Prediction : -8.047277

Cc1cccc2c1cc[cH:11][cH:10]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 541172, Prediction : -5.489253

Cc1cccc2c1[cH:10][cH:11][cH:12][cH:13]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 490294, Prediction : -6.912644

Cc1cccc2c1cc[cH:10][cH:11]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 473983, Prediction : -5.959311

Cc1cccc2c1[cH:13][cH:12][cH:11][cH:10]2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 389640, Prediction : -7.210604

Cc1cccc2c1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 374376, Prediction : -5.914710

Cc1cccc2c1[cH:10][cH:11]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 310873, Prediction : -5.171895

C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.Cc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 216850, Prediction : -6.750553

Cc1cccc2c1cccc2.Cc1cccc2c1cccc2.[Br:10]Br.[Br:20][Br:21]

OrbPairId : 21358, Prediction : -2.679621