OPReactantPairId: 2842, ReactionConditionsId: 7

NumPos: 2, numNeg: 1

Pos data
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 2115, Prediction : 589.990658
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 2116, Prediction : 589.666494

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C.CC(C)[N-]C(C)C.CC1(CCCC1Br)Br

OrbPairId : 12430530, Prediction : 590.718635

OPReactantPairId: 3699, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

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 : 564.087543
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3491, Prediction : 569.951484

Neg data
COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15354892, Prediction : 566.058620
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15250268, Prediction : 566.134602
C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15127505, Prediction : 567.783490

OPReactantPairId: 2761, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 2025, Prediction : 589.912906

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

OrbPairId : 12274644, Prediction : 595.622244
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 12274521, Prediction : 596.488981

OPReactantPairId: 1688, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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

OrbPairId : 2707, Prediction : 586.487877
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 2706, Prediction : 585.412903

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

OrbPairId : 9945029, Prediction : 585.507558
CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 9896520, Prediction : 585.672093

OPReactantPairId: 1904, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2813, Prediction : 596.284123

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

OrbPairId : 9999522, Prediction : 596.510754

OPReactantPairId: 2028, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1208, Prediction : 594.660079

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

OrbPairId : 10217905, Prediction : 595.944016

OPReactantPairId: 3188, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH2+:20].C[CH2+].[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2860, Prediction : 582.919590

Neg data
C[CH2+:20].C[CH2+].[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 13166351, Prediction : 583.789155

OPReactantPairId: 2979, ReactionConditionsId: 1

NumPos: 1, numNeg: 6

Pos data
[CH2:11]=[CH:10][CH+:20]c1ccccc1.C=C[CH+]c1ccccc1

OrbPairId : 2336, Prediction : 566.495134

Neg data
C=C[CH+:20]c1ccc[cH:11][cH:10]1.C=C[CH+]c1ccccc1

OrbPairId : 13520055, Prediction : 569.087944
C=C[CH+:20][c:13]1[cH:12][cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 13041166, Prediction : 578.694779
C=C[CH+:20][c:11]1[cH:10]cccc1.C=C[CH+]c1ccccc1

OrbPairId : 13030543, Prediction : 573.246545
C=C[CH+:20]c1c[cH:13][cH:12][cH:11][cH:10]1.C=C[CH+]c1ccccc1

OrbPairId : 13367933, Prediction : 568.450259
C=C[CH+]c1c[cH:11][cH:10]cc1.C=C[CH+:20]c1ccccc1

OrbPairId : 13358623, Prediction : 567.517314
C=C[CH+:20]c1c[cH:11][cH:10]cc1.C=C[CH+]c1ccccc1

OrbPairId : 13358574, Prediction : 578.161617

OPReactantPairId: 3090, ReactionConditionsId: 6

NumPos: 1, numNeg: 1

Pos data
[H-].[H-:10].[H:20][O:21]C(=O)C=C(Cc1ccccc1)O.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 2615, Prediction : 599.501720

Neg data
[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 12945707, Prediction : 601.944020

OPReactantPairId: 1487, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 623, Prediction : 584.436737

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

OrbPairId : 9165900, Prediction : 584.466247

OPReactantPairId: 1855, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 1021, Prediction : 581.128848

Neg data
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 9842117, Prediction : 584.798230

OPReactantPairId: 2125, ReactionConditionsId: 6

NumPos: 2, numNeg: 2

Pos data
CC1=CC=C[C:20]#[C:21]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1317, Prediction : 574.512528
CC1=CC=C[C:21]#[C:20]1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 1316, Prediction : 574.460452

Neg data
[H:20][C:21]1=CC#CC(=C1)C.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 10646400, Prediction : 574.577885
[H:20][CH2:21]C1=CC=CC#C1.CC1=CC=CC#C1.[NH2-:10].[NH2-]

OrbPairId : 10646305, Prediction : 583.218792

OPReactantPairId: 3529, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21]C(=O)C=C(Cc1ccccc1)O.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 3295, Prediction : 593.983221

Neg data
[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 14377176, Prediction : 597.795719

OPReactantPairId: 3304, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
C[CH+:20]C.C[CH+]C.CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2

OrbPairId : 3047, Prediction : 583.510808
C[CH+:20]C.C[CH+]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2

OrbPairId : 3044, Prediction : 575.822989

Neg data
C[CH+:20]C.C[CH+]C.COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2

OrbPairId : 14504047, Prediction : 576.321677
C[CH+:20]C.C[CH+]C.COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2

OrbPairId : 14137381, Prediction : 576.312847
C[CH+:20]C.C[CH+]C.C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2

OrbPairId : 13873001, Prediction : 578.316692

OPReactantPairId: 1711, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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

OrbPairId : 865, Prediction : 581.734640
CC(=C)C[OH:10].CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 868, Prediction : 582.539940

Neg data
C[C:11](=[CH2:10])CO.CC(=C)CO.C[C+:20](C)CO.C[C+](C)CO

OrbPairId : 9546587, Prediction : 583.745353

OPReactantPairId: 1838, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 1001, Prediction : 580.210728

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 9840060, Prediction : 581.122474

OPReactantPairId: 3721, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[cH:11]1[cH:10]cccc1.c1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3524, Prediction : 568.474760

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

OrbPairId : 14962948, Prediction : 569.266846

OPReactantPairId: 3355, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21]C(=O)C=C(Cc1ccccc1)O.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3106, Prediction : 584.573686

Neg data
[H:20][O:21]C(=CC(=O)O)Cc1ccccc1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 14951944, Prediction : 588.701683

OPReactantPairId: 1487, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

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

OrbPairId : 2691, Prediction : 584.113039

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

OrbPairId : 9166170, Prediction : 584.153722

OPReactantPairId: 1409, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 538, Prediction : 581.139840

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

OrbPairId : 9183373, Prediction : 581.325921

OPReactantPairId: 1855, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1](=[NH:10])[OH:2].CCC(=N)O.[OH3+]

OrbPairId : 2905, Prediction : 580.921547

Neg data
[H:20][OH2+:21].CCC(=N)[OH:10].CCC(=N)O.[OH3+]

OrbPairId : 9867840, Prediction : 584.587642

OPReactantPairId: 3150, ReactionConditionsId: 2

NumPos: 2, numNeg: 1

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 : 584.970591
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 : 585.338578

Neg data
c1ccc(cc1)C(=O)Oc2c[cH:11][cH:10]cc2.c1ccc(cc1)C(=O)Oc2ccccc2.[Br:20][Br:21].BrBr

OrbPairId : 15550663, Prediction : 585.284276

OPReactantPairId: 1619, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2739, Prediction : 581.733576

Neg data
C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 9366142, Prediction : 582.622158

OPReactantPairId: 1733, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 889, Prediction : 571.206103

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

OrbPairId : 9698249, Prediction : 577.914538
CC[NH2:10].CCN.C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl

OrbPairId : 9698124, Prediction : 578.855600

OPReactantPairId: 2092, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+].[OH2:10].O

OrbPairId : 1280, Prediction : 585.422195

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

OrbPairId : 10349618, Prediction : 587.378496

OPReactantPairId: 2440, ReactionConditionsId: 6

NumPos: 2, numNeg: 1

Pos data
[H:20][CH:21]1CCC([C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1667, Prediction : 597.384466
[H:20][CH:21]1CCC([CH:22]1[Br:23])(C)Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 1669, Prediction : 597.090976

Neg data
[H:20][C:21]1(CCC[C:22]1(C)[Br:23])Br.CC1(CCCC1Br)Br.[NH2-:10].[NH2-]

OrbPairId : 11434278, Prediction : 598.274639

OPReactantPairId: 1904, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1071, Prediction : 596.523485

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

OrbPairId : 9999431, Prediction : 596.756334

OPReactantPairId: 2902, ReactionConditionsId: 3

NumPos: 1, numNeg: 1

Pos data
C[NH:10]c1ccccc1.CNc1ccccc1.[CH3:20][I:21].CI

OrbPairId : 2179, Prediction : 601.035965

Neg data
C[NH:12][c:11]1[cH:10]cccc1.CNc1ccccc1.[CH3:20][I:21].CI

OrbPairId : 12477366, Prediction : 603.265308

OPReactantPairId: 1838, ReactionConditionsId: 2

NumPos: 1, numNeg: 1

Pos data
CC[C+:20](C)C.CC[C+](C)C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 2825, Prediction : 580.015429

Neg data
CC[C+:20](C)C.CC[C+](C)C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 9811959, Prediction : 580.930240

OPReactantPairId: 1619, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.C[CH+]C.[cH:11]1[cH:10]cccc1.c1ccccc1

OrbPairId : 771, Prediction : 581.931497

Neg data
C[CH+:20]C.C[CH+]C.[cH:10]1[cH:11][cH:12][cH:13]cc1.c1ccccc1

OrbPairId : 9357140, Prediction : 582.817363

OPReactantPairId: 1366, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
C[CH:20]=[OH+:21].CC=[OH+].[CH2:10]=[CH:11][OH:12].C=CO

OrbPairId : 495, Prediction : 581.458463

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

OrbPairId : 9165446, Prediction : 582.279257

OPReactantPairId: 2967, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

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

OrbPairId : 2267, Prediction : 572.476019

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

OrbPairId : 12605917, Prediction : 575.859982
CC(C)[CH+:20][CH2:11][CH:10]=C(C)C.CC(C)[CH+]CC=C(C)C

OrbPairId : 12601098, Prediction : 574.167058

OPReactantPairId: 1380, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 509, Prediction : 576.378416

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.Br.Br

OrbPairId : 9136958, Prediction : 581.294177

OPReactantPairId: 1688, ReactionConditionsId: 1

NumPos: 2, numNeg: 2

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

OrbPairId : 843, Prediction : 586.821607
CCC(=O)N[c:13]1[cH:12][cH:11][cH:10]cc1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 841, Prediction : 585.732418

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

OrbPairId : 10749748, Prediction : 585.839440
CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[Br:20][Br:21].BrBr

OrbPairId : 10623103, Prediction : 585.992747

OPReactantPairId: 1539, ReactionConditionsId: 2

NumPos: 2, numNeg: 3

Pos data
CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2672, Prediction : 579.438843
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 2673, Prediction : 585.536289

Neg data
COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 10392767, Prediction : 580.935904
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9972528, Prediction : 581.073054
C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9622013, Prediction : 583.881114

OPReactantPairId: 1823, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CCO.[CH2:20]=[CH:21][C:22]#[NH+:23].C=CC#[NH+]

OrbPairId : 987, Prediction : 571.101564

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

OrbPairId : 9790031, Prediction : 571.833316

OPReactantPairId: 3221, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 2951, Prediction : 573.019306

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

OrbPairId : 13276851, Prediction : 574.524909

OPReactantPairId: 1861, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

Pos data
COC(=O)C1CC[C:20](=[OH+:21])CC1.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 1028, Prediction : 577.278080

Neg data
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.COC(=O)C1CCC(=[OH+])CC1.C(C[OH:10])O.C(CO)O

OrbPairId : 10270143, Prediction : 580.926209

OPReactantPairId: 3715, ReactionConditionsId: 2

NumPos: 2, numNeg: 2

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 : 569.456840
CCC(=O)N[c:11]1[cH:10]cccc1.CCC(=O)Nc1ccccc1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3513, Prediction : 569.652663

Neg data
CCC(=O)Nc1c[cH:13][cH:12][cH:11][cH:10]1.CCC(=O)Nc1ccccc1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 15379508, Prediction : 569.591933
[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 : 15290626, Prediction : 571.155634

OPReactantPairId: 3268, ReactionConditionsId: 2

NumPos: 1, numNeg: 2

Pos data
C[CH+:20]CCCO[c:11]1[cH:10]cccc1.C[CH+]CCCOc1ccccc1

OrbPairId : 3005, Prediction : 576.657926

Neg data
C[CH+:20]CCCOc1c[cH:11][cH:10]cc1.C[CH+]CCCOc1ccccc1

OrbPairId : 13792972, Prediction : 580.750920
C[CH+:20]CCCO[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]CCCOc1ccccc1

OrbPairId : 13684556, Prediction : 580.695775

OPReactantPairId: 1539, ReactionConditionsId: 1

NumPos: 2, numNeg: 3

Pos data
CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 684, Prediction : 579.741782
CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 685, Prediction : 585.857639

Neg data
COc1cccc2c1cc[cH:10][cH:11]2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9624949, Prediction : 581.251129
COc1cccc2c1[cH:10][cH:11]cc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9476315, Prediction : 581.389388
C[O:12][c:11]1cccc2[c:10]1cccc2.COc1cccc2c1cccc2.[Br:20][Br:21].BrBr

OrbPairId : 9348365, Prediction : 584.226575

OPReactantPairId: 2672, ReactionConditionsId: 3

NumPos: 1, numNeg: 2

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

OrbPairId : 1927, Prediction : 572.123941

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

OrbPairId : 12076362, Prediction : 578.895020
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[NH2:10].CN

OrbPairId : 12076271, Prediction : 579.846652

OPReactantPairId: 1566, ReactionConditionsId: 1

NumPos: 2, numNeg: 1

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 : 576.532358
CN(C)[c:13]1[cH:12][cH:11][cH:10]cc1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 714, Prediction : 583.361569

Neg data
CN(C)c1[cH:10][cH:11][cH:12][cH:13]c1Br.CN(C)c1ccccc1Br.[Br:20][Br:21].BrBr

OrbPairId : 9529672, Prediction : 576.880770

OPReactantPairId: 1829, ReactionConditionsId: 2

NumPos: 1, numNeg: 4

Pos data
C[CH+:20]CCCC[c:11]1[cH:10]cccc1.C[CH+]CCCCc1ccccc1

OrbPairId : 2979, Prediction : 575.698008

Neg data
C[CH+:20]CCCCc1ccc[cH:11][cH:10]1.C[CH+]CCCCc1ccccc1

OrbPairId : 10026988, Prediction : 576.917748
C[CH+:20]CCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]CCCCc1ccccc1

OrbPairId : 9981720, Prediction : 576.740925
C[CH+:20]CCCCc1c[cH:11][cH:10]cc1.C[CH+]CCCCc1ccccc1

OrbPairId : 9975882, Prediction : 580.748937
C[CH+:20]CCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]CCCCc1ccccc1

OrbPairId : 9925385, Prediction : 580.583579

OPReactantPairId: 1959, ReactionConditionsId: 1

NumPos: 1, numNeg: 1

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

OrbPairId : 1131, Prediction : 579.119314

Neg data
[CH2:11]=[CH:10][CH2:20][Br:21].C=CCBr.[OH3+].[OH3+]

OrbPairId : 10070560, Prediction : 581.294177

OPReactantPairId: 1522, ReactionConditionsId: 1

NumPos: 1, numNeg: 2

Pos data
c1ccc(cc1)[C:20]2=[CH:3][Br+:21]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 664, Prediction : 592.135268

Neg data
c1ccc(cc1)[C:20]2=[CH:21][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 9159038, Prediction : 592.734716
c1ccc(cc1)[C:21]2=[CH:20][Br+]2.c1ccc(cc1)C2=C[Br+]2.[Br-:10].[Br-]

OrbPairId : 9156452, Prediction : 594.096541

OPReactantPairId: 1943, ReactionConditionsId: 8

NumPos: 2, numNeg: 1

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

OrbPairId : 2009, Prediction : 595.453623
[H:20][CH:21](C)[C:22](=[OH+:23])C.CCC(=[OH+])C.[OH2:10].O

OrbPairId : 2006, Prediction : 598.091378

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

OrbPairId : 10094311, Prediction : 596.892343

OPReactantPairId: 1829, ReactionConditionsId: 1

NumPos: 1, numNeg: 4

Pos data
C[CH+:20]CCCC[c:11]1[cH:10]cccc1.C[CH+]CCCCc1ccccc1

OrbPairId : 994, Prediction : 575.892410

Neg data
C[CH+:20]CCCCc1ccc[cH:11][cH:10]1.C[CH+]CCCCc1ccccc1

OrbPairId : 10459967, Prediction : 577.116913
C[CH+:20]CCCCc1c[cH:11][cH:10]cc1.C[CH+]CCCCc1ccccc1

OrbPairId : 10317792, Prediction : 580.944335
C[CH+:20]CCCCc1c[cH:13][cH:12][cH:11][cH:10]1.C[CH+]CCCCc1ccccc1

OrbPairId : 10333876, Prediction : 576.929140
C[CH+:20]CCCC[c:13]1[cH:12][cH:11][cH:10]cc1.C[CH+]CCCCc1ccccc1

OrbPairId : 10175855, Prediction : 580.770530