Misranked Orb Pair Display

TestCase: 399, OrbPairReactId: 1659

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8491, Prediction : 213.500000

Neg data

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

OrbPairId : 545427, Prediction : 213.500000

TestCase: 769, OrbPairReactId: 3919

NumPos: 1, numNeg: 2

Pos data

CO[c:13]1[cH:12][cH:11][cH:10]cc1.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 9531, Prediction : 195.300000

Neg data

CO[c:13]1[cH:12][cH:11][cH:10]cc1.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3134926, Prediction : 195.300000

CO[c:11]1[cH:10]cccc1.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3112888, Prediction : 195.300000

TestCase: 379, OrbPairReactId: 1632

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](CCC(=O)NC)([OH:10])[OH+:21]C

OrbPairId : 8462, Prediction : 1340.000000

Neg data

CC[O:10][C:20](CCC(=O)NC)(O)[OH+:21]C

OrbPairId : 368693, Prediction : 1340.200000

TestCase: 746, OrbPairReactId: 3360

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH2:10])[O-:12].CO[C:22](=[O:23])[CH:21]=[CH2:20]

OrbPairId : 9404, Prediction : 111.500000

Neg data

C[C:11](=[CH2:10])[O-:12].CO[C:20](=[O:21])C=C

OrbPairId : 2695291, Prediction : 111.500000

TestCase: 904, OrbPairReactId: 4001

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1OC)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 9795, Prediction : 1327.500000

Neg data

[H:20][C:21]1(C=C(C=C[C+:22]1OC)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 3623205, Prediction : 1327.500000

TestCase: 1024, OrbPairReactId: 2887

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10006, Prediction : 165.200000

Neg data

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

OrbPairId : 4613030, Prediction : 166.900000

TestCase: 559, OrbPairReactId: 1949

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8845, Prediction : 355.100000

Neg data

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

OrbPairId : 1373752, Prediction : 355.100000

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

OrbPairId : 1372988, Prediction : 355.100000

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

OrbPairId : 1439320, Prediction : 355.100000

TestCase: 299, OrbPairReactId: 1465

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(C[OH+:21]1)C.[Br-:10]

OrbPairId : 8264, Prediction : 193.400000

Neg data

[H:20][O+:21]1CC1(C)C.[Br-:10]

OrbPairId : 18339, Prediction : 193.400000

TestCase: 379, OrbPairReactId: 1628

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8458, Prediction : 663.000000

Neg data

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

OrbPairId : 254103, Prediction : 664.000000

TestCase: 1684, OrbPairReactId: 3457

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1(C(=O)CC[C:22]1=[O:23])C.CC[O-:10]

OrbPairId : 11437, Prediction : 55.500000

Neg data

[H:20][C:21]1([C:22](=[O:23])CCC1=O)C.CC[O-:10]

OrbPairId : 9115479, Prediction : 55.500000

TestCase: 1013, OrbPairReactId: 2869

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9985, Prediction : 145.100000

Neg data

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

OrbPairId : 4526225, Prediction : 145.900000

TestCase: 501, OrbPairReactId: 1839

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 8713, Prediction : 1081.000000

c1[cH:10][cH:11][c:12]([c:13](c1)N)Br.[Br:20][Br:21]

OrbPairId : 8711, Prediction : 1079.500000

Neg data

c1[cH:10][cH:11][c:12]([c:13](c1)N)Br.[Br:21][Br:20]

OrbPairId : 925374, Prediction : 1079.500000

TestCase: 1496, OrbPairReactId: 3211

NumPos: 1, numNeg: 1

Pos data

C[C+:20]=O.CO[c:11]1ccc2ccccc2[cH:10]1

OrbPairId : 10698, Prediction : 483.900000

Neg data

C[C+:20]=O.COc1ccc2[cH:11][cH:10]ccc2c1

OrbPairId : 7848631, Prediction : 484.600000

TestCase: 1975, OrbPairReactId: 3821

NumPos: 3, numNeg: 1

Pos data

CO[c:11]1[cH:10]cccc1Br.[N+:20](=O)=[O:21]

OrbPairId : 11800, Prediction : 169.700000

CO[c:13]1[cH:12][cH:11][cH:10]cc1Br.[N+:20](=O)=[O:21]

OrbPairId : 11799, Prediction : 169.300000

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

OrbPairId : 11798, Prediction : 166.500000

Neg data

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

OrbPairId : 12119402, Prediction : 166.500000

TestCase: 907, OrbPairReactId: 4002

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 9750, Prediction : 202.200000

Neg data

[CH2:10]=[C:11](CC[CH2:20][Br:21])[O-:12]

OrbPairId : 3731087, Prediction : 204.600000

[CH2:10]=[C:11](CCCBr)[O-:12].C=C(CC[CH2:20][Br:21])[O-]

OrbPairId : 3731150, Prediction : 206.000000

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

OrbPairId : 3726292, Prediction : 204.200000

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

OrbPairId : 3726466, Prediction : 202.800000

TestCase: 1804, OrbPairReactId: 3637

NumPos: 1, numNeg: 1

Pos data

[H][C@@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]

OrbPairId : 11462, Prediction : 683.000000

Neg data

[H][C@@]([H])([H])[C@H:20](c1ccccc1)[Br:21].[OH-:10]

OrbPairId : 11322628, Prediction : 683.900000

TestCase: 744, OrbPairReactId: 3906

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9453, Prediction : 55.400000

Neg data

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

OrbPairId : 2634168, Prediction : 58.000000

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

OrbPairId : 2634955, Prediction : 57.000000

TestCase: 1523, OrbPairReactId: 3233

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10735, Prediction : 1347.100000

Neg data

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

OrbPairId : 7520099, Prediction : 1347.900000

TestCase: 470, OrbPairReactId: 1767

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1CCCC([C:22]1=[N+:23]2CCCC2)C.C1CC[NH:10]C1

OrbPairId : 8633, Prediction : 2274.100000

Neg data

[H:20][C:21]1(CCCC[C:22]1=[N+:23]2CCCC2)C.C1CC[NH:10]C1

OrbPairId : 875449, Prediction : 2274.900000

TestCase: 399, OrbPairReactId: 1663

NumPos: 1, numNeg: 2

Pos data

[H:20][O:21]C(=O)C.CC[NH:10]CC

OrbPairId : 8495, Prediction : 401.200000

Neg data

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

OrbPairId : 286275, Prediction : 401.700000

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

OrbPairId : 328658, Prediction : 403.000000

TestCase: 684, OrbPairReactId: 3870

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 9236, Prediction : 1549.500000

Neg data

[H:20][C:21]1(C=C(C=C[C+:22]1N)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 2115045, Prediction : 1549.500000

TestCase: 1307, OrbPairReactId: 3139

NumPos: 1, numNeg: 1

Pos data

[H-:10].[H:20][CH:21](C)C#N

OrbPairId : 10570, Prediction : 14.000000

Neg data

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

OrbPairId : 6538399, Prediction : 14.900000

TestCase: 806, OrbPairReactId: 2506

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC(=O)CC[CH:10]=[CH:11][N-:12]C

OrbPairId : 9540, Prediction : 502.200000

Neg data

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

OrbPairId : 3322785, Prediction : 502.800000

TestCase: 1079, OrbPairReactId: 2747

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10169, Prediction : 715.500000

Neg data

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

OrbPairId : 5206991, Prediction : 715.500000

TestCase: 1560, OrbPairReactId: 3247

NumPos: 1, numNeg: 1

Pos data

c1c[cH:10][c:11](cc1)OCC[C+:20]=O

OrbPairId : 10864, Prediction : 1005.100000

Neg data

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

OrbPairId : 7689866, Prediction : 1005.900000

TestCase: 586, OrbPairReactId: 2088

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9033, Prediction : 1361.500000

Neg data

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

OrbPairId : 1944427, Prediction : 1361.500000

TestCase: 684, OrbPairReactId: 3871

NumPos: 1, numNeg: 2

Pos data

Cc1c[cH:10][c:11](cc1)N.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 9238, Prediction : 510.300000

Neg data

Cc1c[cH:10][c:11](cc1)N.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 2257000, Prediction : 510.300000

Cc1ccc(cc1)[NH2:10].c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 2451483, Prediction : 511.600000

TestCase: 586, OrbPairReactId: 3847

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9030, Prediction : 1102.200000

Neg data

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

OrbPairId : 1737537, Prediction : 1103.400000

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

OrbPairId : 1723438, Prediction : 1103.400000

TestCase: 1839, OrbPairReactId: 3601

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]C(=O)C=C.[OH-:10]

OrbPairId : 11583, Prediction : 290.300000

Neg data

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

OrbPairId : 11436852, Prediction : 290.600000

TestCase: 820, OrbPairReactId: 2540

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)C(CCC(=O)OC(=O)C)([O-])Cl.[OH2:10]

OrbPairId : 9577, Prediction : 392.700000

Neg data

CC(=O)OC(=O)CC[C:20]([NH2+]C)([O-:10])[Cl:21]

OrbPairId : 3663678, Prediction : 394.000000

TestCase: 837, OrbPairReactId: 3422

NumPos: 2, numNeg: 1

Pos data

CC[O-:10].c1ccc(cc1)CC(=C[C:20](=[O:21])OC(=O)c2ccccc2)O

OrbPairId : 9663, Prediction : 1100.600000

CC[O-:10].c1ccc(cc1)CC(=CC(=O)O[C:20](=[O:21])c2ccccc2)O

OrbPairId : 9665, Prediction : 1099.100000

Neg data

[H:20][O:21]C(=CC(=O)OC(=O)c1ccccc1)Cc2ccccc2.CC[O-:10]

OrbPairId : 10422426, Prediction : 1100.200000

TestCase: 856, OrbPairReactId: 3969

NumPos: 1, numNeg: 3

Pos data

CC(=O)CC[CH:20]=[O:21].[C-:10]#N

OrbPairId : 9627, Prediction : 101.900000

Neg data

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

OrbPairId : 3521627, Prediction : 103.400000

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

OrbPairId : 3523369, Prediction : 102.300000

C[C:20](=[O:21])CCC=O.[C-:10]#N

OrbPairId : 3521429, Prediction : 101.900000

TestCase: 361, OrbPairReactId: 1550

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8362, Prediction : 771.000000

Neg data

CC[O+:21]=[CH:20]CCCCCCC(=[O:10])C

OrbPairId : 717876, Prediction : 771.000000

TestCase: 1572, OrbPairReactId: 2000

NumPos: 1, numNeg: 1

Pos data

C[C:20]([NH2+:21]C)(O)[OH:10]

OrbPairId : 10770, Prediction : 179.500000

Neg data

C[C:20]([NH2+:21]C)([OH:10])O

OrbPairId : 7702207, Prediction : 179.500000

TestCase: 795, OrbPairReactId: 3936

NumPos: 1, numNeg: 3

Pos data

C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].C1[CH2:20][O:21]1

OrbPairId : 9533, Prediction : 252.500000

Neg data

C/[C:11](=[CH:10]/C(=O)OC)/[O-:12].[CH2:20]1C[O:21]1

OrbPairId : 3240041, Prediction : 252.500000

C/[C:11](=[CH:10]/[C:20](=[O:21])OC)/[O-:12]

OrbPairId : 3244224, Prediction : 253.900000

C/[C:11](=[CH:10]/[C:20](=O)[O:21]C)/[O-:12]

OrbPairId : 3244869, Prediction : 254.700000

TestCase: 479, OrbPairReactId: 1783

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8650, Prediction : 686.000000

Neg data

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

OrbPairId : 629386, Prediction : 687.000000

TestCase: 341, OrbPairReactId: 1543

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8354, Prediction : 183.500000

Neg data

CC[OH:10].CC(C)C=[O+:21][CH3:20]

OrbPairId : 86520, Prediction : 184.100000

[H:20][C:21](C)(C)[CH:22]=[O+:23]C.CC[OH:10]

OrbPairId : 85785, Prediction : 184.400000

TestCase: 513, OrbPairReactId: 1824

NumPos: 2, numNeg: 8

Pos data

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21]

OrbPairId : 8694, Prediction : 516.500000

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.[Br:20][Br:21]

OrbPairId : 8693, Prediction : 518.900000

Neg data

c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)C(F)(F)F.[Br:20][Br:21]

OrbPairId : 1454340, Prediction : 523.100000

c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)C(F)(F)F.[Br:21][Br:20]

OrbPairId : 1454524, Prediction : 523.100000

c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F.[Br:21][Br:20]

OrbPairId : 1687580, Prediction : 516.500000

[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F.[Br:21][Br:20]

OrbPairId : 1024048, Prediction : 518.900000

c1[cH:10][cH:11]c2cc(ccc2c1)C(F)(F)F.[Br:20][Br:21]

OrbPairId : 1827095, Prediction : 522.900000

c1[cH:10][cH:11]c2cc(ccc2c1)C(F)(F)F.[Br:21][Br:20]

OrbPairId : 1827261, Prediction : 522.900000

c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.[Br:20][Br:21]

OrbPairId : 2478645, Prediction : 520.900000

c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F.[Br:21][Br:20]

OrbPairId : 2478809, Prediction : 520.900000

TestCase: 1684, OrbPairReactId: 3619

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]CC.CC1(C(=O)CCC1=O)C[CH:10]=[C:11]([CH2:4]CCc2cccc(c2)OC)[O-:12]

OrbPairId : 11439, Prediction : 3976.500000

Neg data

[H:20][O:21]CC.CC1(C(=O)CCC1=O)C[CH:10]=[C:11](CCCc2cccc(c2)OC)[O-:12]

OrbPairId : 11449735, Prediction : 3976.500000

TestCase: 586, OrbPairReactId: 3848

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9037, Prediction : 737.200000

Neg data

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

OrbPairId : 1763786, Prediction : 738.400000

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

OrbPairId : 1746452, Prediction : 738.400000

TestCase: 1406, OrbPairReactId: 1802

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10656, Prediction : 115.300000

Neg data

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

OrbPairId : 7555135, Prediction : 115.300000

TestCase: 414, OrbPairReactId: 1714

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8564, Prediction : 389.100000

Neg data

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

OrbPairId : 376967, Prediction : 389.900000

TestCase: 1584, OrbPairReactId: 2114

NumPos: 1, numNeg: 1

Pos data

C[C:20](O)([OH:10])[Cl:21]

OrbPairId : 10778, Prediction : 153.500000

Neg data

C[C:20]([OH:10])(O)[Cl:21]

OrbPairId : 7864411, Prediction : 153.500000

TestCase: 935, OrbPairReactId: 4021

NumPos: 1, numNeg: 1

Pos data

[CH2:10]=[C:11](CCC[CH2:20][Br:21])[O-:12]

OrbPairId : 9805, Prediction : 332.000000

Neg data

[CH2:10]=[C:11](CCCCBr)[O-:12].C=C(CCC[CH2:20][Br:21])[O-]

OrbPairId : 4047037, Prediction : 332.900000

TestCase: 904, OrbPairReactId: 4000

NumPos: 1, numNeg: 2

Pos data

Cc1c[cH:10][c:11](cc1)OC.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 9796, Prediction : 346.800000

Neg data

Cc1c[cH:10][c:11](cc1)OC.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3884832, Prediction : 346.800000

Cc1ccc(cc1)[O:10]C.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 4317171, Prediction : 348.800000

TestCase: 409, OrbPairReactId: 1648

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C=C)([OH:10])[Cl:21]

OrbPairId : 8480, Prediction : 639.000000

Neg data

CC[O:10][C:20](C=C)(O)[Cl:21]

OrbPairId : 373481, Prediction : 640.000000

TestCase: 1055, OrbPairReactId: 2932

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10066, Prediction : 366.100000

Neg data

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

OrbPairId : 4734662, Prediction : 366.900000

TestCase: 292, OrbPairReactId: 1466

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 8266, Prediction : 465.800000

C[CH+:20][C:11]1(CCC[CH2:10]1)C

OrbPairId : 8265, Prediction : 463.300000

Neg data

[H:10][CH:11]1CCCC1(C)[CH+:20]C

OrbPairId : 337005, Prediction : 464.900000

TestCase: 501, OrbPairReactId: 1837

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8709, Prediction : 1654.900000

Neg data

c1c[c:10]([cH:11][cH:12][c:13]1N)Br.[Br:20][Br:21]

OrbPairId : 961218, Prediction : 1656.100000

c1c[c:10]([cH:11][cH:12][c:13]1N)Br.[Br:21][Br:20]

OrbPairId : 961347, Prediction : 1656.100000

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

OrbPairId : 950606, Prediction : 1654.900000

TestCase: 1644, OrbPairReactId: 3362

NumPos: 1, numNeg: 4

Pos data

C[CH+:20]C.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-]

OrbPairId : 11069, Prediction : 812.400000

Neg data

C[CH+:20]C.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-]

OrbPairId : 8780014, Prediction : 812.800000

C[CH+:20]C.c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2[N+](=O)[O-]

OrbPairId : 9311270, Prediction : 814.000000

C[CH+:20]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-]

OrbPairId : 9287482, Prediction : 814.700000

C[CH+:20]C.c1[cH:10][cH:11]c2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 9559760, Prediction : 813.900000

TestCase: 1732, OrbPairReactId: 3505

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11281, Prediction : 446.900000

Neg data

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

OrbPairId : 9916025, Prediction : 448.000000

TestCase: 440, OrbPairReactId: 1742

NumPos: 1, numNeg: 1

Pos data

CC[NH2:10].C[CH:20]=[N+:21](C)C

OrbPairId : 8599, Prediction : 506.800000

Neg data

[H:20][CH2:21][CH:22]=[N+:23](C)C.CC[NH2:10]

OrbPairId : 486128, Prediction : 507.800000

TestCase: 1753, OrbPairReactId: 3493

NumPos: 1, numNeg: 1

Pos data

C[C:11](=[CH2:10])[O-:12].[CH2:20]=[CH:21][C:22]#[N:23]

OrbPairId : 11268, Prediction : 293.900000

Neg data

C[C:11](=[CH2:10])[O-:12].[CH2:23]=[CH:22][C:21]#[N:20]

OrbPairId : 10181286, Prediction : 294.800000

TestCase: 414, OrbPairReactId: 1715

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8565, Prediction : 360.300000

Neg data

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

OrbPairId : 377120, Prediction : 361.300000

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

OrbPairId : 378868, Prediction : 361.400000

TestCase: 625, OrbPairReactId: 2121

NumPos: 1, numNeg: 3

Pos data

$[H:20][CH:21]1CCC[C@@:3]([C@@H:22]1[Br:23])([H:2])/C=C\C.[NH2-:10]$

OrbPairId : 9077, Prediction : 232.900000

Neg data

$[H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])/C=C\C.[NH2-:10]$

OrbPairId : 2888946, Prediction : 232.900000

$C/C=C\[C@@H]1CCCC[C@H:20]1[Br:21].[NH2-:10]$

OrbPairId : 2888834, Prediction : 233.700000

$[H:20][C@:21]1(CCCC[C@H:22]1[Br:23])/C=C\C.[NH2-:10]$

OrbPairId : 2889091, Prediction : 234.500000

TestCase: 1784, OrbPairReactId: 3594

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11401, Prediction : 253.400000

Neg data

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

OrbPairId : 10761648, Prediction : 253.600000

TestCase: 1832, OrbPairReactId: 3688

NumPos: 1, numNeg: 5

Pos data

CC[C@]1([C@H:20]([18O:21]1)C)C.[OH-:10]

OrbPairId : 11552, Prediction : 253.400000

Neg data

CC[C@:20]1([C@H]([18O:21]1)C)C.[OH-:10]

OrbPairId : 11408806, Prediction : 254.900000

[H:20][C@:21]1([C@]([18O]1)(C)CC)C.[OH-:10]

OrbPairId : 11410142, Prediction : 257.600000

[H:20][CH2:21][C@@H]1[C@]([18O]1)(C)CC.[OH-:10]

OrbPairId : 11410927, Prediction : 255.500000

[H:20][CH2:21]C[C@]1([C@H]([18O]1)C)C.[OH-:10]

OrbPairId : 11410799, Prediction : 254.700000

[H:20][CH:21](C)[C@]1([C@H]([18O]1)C)C.[OH-:10]

OrbPairId : 11410862, Prediction : 256.900000

TestCase: 820, OrbPairReactId: 2542

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9579, Prediction : 306.000000

Neg data

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

OrbPairId : 3558644, Prediction : 307.000000

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

OrbPairId : 3557634, Prediction : 308.000000

TestCase: 1932, OrbPairReactId: 3807

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11773, Prediction : 294.000000

Neg data

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

OrbPairId : 11976733, Prediction : 295.000000

TestCase: 1644, OrbPairReactId: 3361

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cccc2[N+](=O)[O-])C(C)C.[F-:10]

OrbPairId : 11068, Prediction : 1057.500000

Neg data

[H:20][C:21]1([CH+:22]C=Cc2c1cccc2[N+](=O)[O-])C(C)C.[F-:10]

OrbPairId : 8308484, Prediction : 1057.500000

TestCase: 414, OrbPairReactId: 1709

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8558, Prediction : 966.700000

Neg data

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

OrbPairId : 424580, Prediction : 966.800000

TestCase: 856, OrbPairReactId: 2352

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[C-:10]#N

OrbPairId : 9626, Prediction : 7.300000

Neg data

[H:20][OH2+:21].[C-:11]#[N:10]

OrbPairId : 3342241, Prediction : 7.700000

TestCase: 1684, OrbPairReactId: 3620

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11440, Prediction : 3751.300000

Neg data

[H:20][CH:21]1CC(=O)C([C:22]1=[O:23])(C)CCC(=O)CCCc2cccc(c2)OC.CC[O-:10]

OrbPairId : 13096208, Prediction : 3753.000000

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

OrbPairId : 13096840, Prediction : 3751.700000

TestCase: 357, OrbPairReactId: 1583

NumPos: 1, numNeg: 2

Pos data

CC[NH+:21]=[CH:20]C.C[OH:10]

OrbPairId : 8400, Prediction : 140.400000

Neg data

[H:20][CH2:21][CH:22]=[NH+:23]CC.C[OH:10]

OrbPairId : 68451, Prediction : 140.600000

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

OrbPairId : 69139, Prediction : 142.000000

TestCase: 1856, OrbPairReactId: 3752

NumPos: 1, numNeg: 6

Pos data

c1c[c:20]([cH:21][cH:22][c:23]1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 11673, Prediction : 228.800000

Neg data

c1cc(ccc1[N+](=O)[O-:10])I.c1c[c:23]([cH:22][cH:21][c:20]1[N+](=O)[O-])I

OrbPairId : 11910318, Prediction : 229.500000

[H:20][c:21]1cc(cc[c:22]1[N+:23](=O)[O-])I.[OH-:10]

OrbPairId : 11546154, Prediction : 230.500000

[cH:20]1[cH:21][c:22](ccc1[N+](=O)[O-])[I:23].[OH-:10]

OrbPairId : 11543954, Prediction : 230.700000

[H:20][c:21]1cc(cc[c:22]1[N+:23](=O)[O-])I.[OH-:10]

OrbPairId : 11545964, Prediction : 230.500000

c1c[c:23]([cH:22][cH:21][c:20]1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 11544316, Prediction : 232.300000

[cH:20]1[cH:21][c:22]([cH:23]cc1[N+](=O)[O-])I.[OH-:10]

OrbPairId : 11543751, Prediction : 229.300000

TestCase: 501, OrbPairReactId: 1834

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1N)Br.[Br-:10]

OrbPairId : 8706, Prediction : 632.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1N)Br.[Br-:10]

OrbPairId : 707107, Prediction : 632.500000

TestCase: 414, OrbPairReactId: 1712

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8561, Prediction : 1231.700000

Neg data

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

OrbPairId : 442936, Prediction : 1233.500000

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

OrbPairId : 366164, Prediction : 1234.400000

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

OrbPairId : 419023, Prediction : 1233.600000

TestCase: 844, OrbPairReactId: 2272

NumPos: 1, numNeg: 5

Pos data

[Li:11][CH2:10]/C=C/C.C1[CH2:20][O:21]1

OrbPairId : 9622, Prediction : 888.100000

Neg data

[Li:11][CH2:10]/C=C/C.[CH2:20]1C[O:21]1

OrbPairId : 3309320, Prediction : 888.100000

[Li:13][CH2:12]/[CH:11]=[CH:10]/C.C1[CH2:20][O:21]1

OrbPairId : 3315104, Prediction : 891.200000

[Li:13][CH2:12]/[CH:11]=[CH:10]/C.[CH2:20]1C[O:21]1

OrbPairId : 3314449, Prediction : 891.800000

[Li:13][CH2:12]/[CH:11]=[CH:10]/C.[Li]C/[CH:20]=[CH:21]/C

OrbPairId : 3311985, Prediction : 890.300000

[Li:13][CH2:12]/[CH:11]=[CH:10]/C.[Li]C/[CH:21]=[CH:20]/C

OrbPairId : 3312529, Prediction : 892.400000

TestCase: 501, OrbPairReactId: 1845

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1N)Br)Br.[Br-:10]

OrbPairId : 8720, Prediction : 306.500000

Neg data

[H:20][C:21]1(C=C(C=C[C+:22]1N)Br)Br.[Br-:10]

OrbPairId : 722638, Prediction : 306.500000

TestCase: 1784, OrbPairReactId: 3593

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11400, Prediction : 69.400000

Neg data

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

OrbPairId : 10668100, Prediction : 69.400000

TestCase: 1650, OrbPairReactId: 3316

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1CBr)C(C)C.[F-:10]

OrbPairId : 11002, Prediction : 1613.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1CBr)C(C)C.[F-:10]

OrbPairId : 8543412, Prediction : 1613.500000

TestCase: 1516, OrbPairReactId: 3245

NumPos: 2, numNeg: 1

Pos data

C[CH+:20]C.CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-]

OrbPairId : 10811, Prediction : 532.500000

C[CH+:20]C.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-]

OrbPairId : 10810, Prediction : 533.300000

Neg data

C[CH+:20]C.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-]

OrbPairId : 7302124, Prediction : 534.000000

TestCase: 361, OrbPairReactId: 1549

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8361, Prediction : 700.400000

Neg data

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

OrbPairId : 198099, Prediction : 702.000000

TestCase: 579, OrbPairReactId: 1932

NumPos: 1, numNeg: 1

Pos data

CC[C:20]1(C([OH+:21]1)C)C.[OH2:10]

OrbPairId : 8942, Prediction : 404.000000

Neg data

[H:20][O+:21]1C(C1(C)CC)C.[OH2:10]

OrbPairId : 1780092, Prediction : 405.000000

TestCase: 877, OrbPairReactId: 2631

NumPos: 1, numNeg: 1

Pos data

C[C:20](CCC=C[N-]C)([NH+:21]1CCCC1)[OH:10]

OrbPairId : 9696, Prediction : 1873.900000

Neg data

[H:20][N+:21]1(CCCC1)C(C)(CCC=C[N-]C)O.CC(CCC=C[N-:10]C)([NH+]1CCCC1)O

OrbPairId : 4121550, Prediction : 1874.000000

TestCase: 501, OrbPairReactId: 1835

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C([C+:22]1N)Br)Br)Br.[Br-:10]

OrbPairId : 8707, Prediction : 384.500000

Neg data

[H:20][C:21]1(C=C(C=C([C+:22]1N)Br)Br)Br.[Br-:10]

OrbPairId : 710072, Prediction : 384.500000

TestCase: 1932, OrbPairReactId: 3804

NumPos: 1, numNeg: 2

Pos data

[H:20][O:21]C.CC[NH+](CC)C(C)(C)[O-:10]

OrbPairId : 11769, Prediction : 481.600000

Neg data

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

OrbPairId : 12112570, Prediction : 481.800000

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

OrbPairId : 11886940, Prediction : 482.600000

TestCase: 513, OrbPairReactId: 1822

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1ccc(c2)C(F)(F)F)Br.[Br-:10]

OrbPairId : 8691, Prediction : 505.500000

Neg data

[H:20][C:21]1([CH+:22]C=Cc2c1ccc(c2)C(F)(F)F)Br.[Br-:10]

OrbPairId : 797883, Prediction : 505.500000

TestCase: 837, OrbPairReactId: 2604

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C=C(Cc1ccccc1)O)([O-:10])[O:21]C(=O)c2ccccc2

OrbPairId : 9662, Prediction : 1999.400000

Neg data

CC[O:21][C:20](C=C(Cc1ccccc1)O)([O-:10])OC(=O)c2ccccc2

OrbPairId : 7546543, Prediction : 1999.600000

TestCase: 586, OrbPairReactId: 2091

NumPos: 1, numNeg: 1

Pos data

CC[OH+:21][C:20](CC(=O)OCC)(O)[OH:10]

OrbPairId : 9036, Prediction : 897.500000

Neg data

CC[OH+:21][C:20](CC(=O)OCC)([OH:10])O

OrbPairId : 2165954, Prediction : 897.500000

TestCase: 1684, OrbPairReactId: 3621

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([C:22](=[O:23])CCC2(C1(CCC2=O)O)C)CCc3cccc(c3)OC.CC[O-:10]

OrbPairId : 11441, Prediction : 6001.000000

Neg data

[H:20][CH:21]1CC2(C(C(=O)CCC2([C:22]1=[O:23])C)CCc3cccc(c3)OC)O.CC[O-:10]

OrbPairId : 11985543, Prediction : 6001.800000

TestCase: 856, OrbPairReactId: 2579

NumPos: 1, numNeg: 1

Pos data

CC(=O)CC[CH:20]([C:21]#N)[O-:10]

OrbPairId : 9628, Prediction : 281.100000

Neg data

C[C:20](=[O:21])CCC(C#N)[O-:10]

OrbPairId : 3560867, Prediction : 281.900000

TestCase: 1684, OrbPairReactId: 3618

NumPos: 1, numNeg: 1

Pos data

CC1(C(=O)CC[C:20]1=[O:21])CC[C:11](=[CH:10]CCc2cccc(c2)OC)[O-:12]

OrbPairId : 11438, Prediction : 2738.400000

Neg data

CC1([C:20](=[O:21])CCC1=O)CC[C:11](=[CH:10]CCc2cccc(c2)OC)[O-:12]

OrbPairId : 12881184, Prediction : 2738.400000

TestCase: 757, OrbPairReactId: 3912

NumPos: 1, numNeg: 2

Pos data

c1ccc(cc1)[CH2:20][Br:21].[CH-:10](C#N)C#N

OrbPairId : 9459, Prediction : 784.000000

Neg data

c1ccc(cc1)[CH2:20][Br:21].[CH-:12](C#N)[C:11]#[N:10]

OrbPairId : 3425804, Prediction : 785.400000

c1ccc(cc1)[CH2:20][Br:21].[CH-:12]([C:11]#[N:10])C#N

OrbPairId : 3416669, Prediction : 785.400000

TestCase: 1784, OrbPairReactId: 3592

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]C(=O)C.[OH-:10]

OrbPairId : 11399, Prediction : 174.300000

Neg data

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

OrbPairId : 10664325, Prediction : 174.400000

TestCase: 877, OrbPairReactId: 2506

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC(=O)CC[CH:10]=[CH:11][N-:12]C

OrbPairId : 9695, Prediction : 502.200000

Neg data

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

OrbPairId : 3580850, Prediction : 502.800000

TestCase: 844, OrbPairReactId: 2269

NumPos: 2, numNeg: 7

Pos data

[Li:11][CH:10](C)C=C.C1[CH2:20][O:21]1

OrbPairId : 9619, Prediction : 752.000000

[Li:11][CH:10](C)[CH:20]=[CH2:21]

OrbPairId : 9620, Prediction : 748.500000

Neg data

[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li]C(C)[CH:20]=[CH2:21]

OrbPairId : 3308769, Prediction : 752.800000

[Li:11][CH:10](C)C=C.[CH2:20]1C[O:21]1

OrbPairId : 3305327, Prediction : 752.000000

[H:20][CH:21]1CO1.[Li:13][CH:12](C)[CH:11]=[CH2:10]

OrbPairId : 3311517, Prediction : 750.200000

[Li:13][CH:12](C)[CH:11]=[CH2:10].C1[CH2:20][O:21]1

OrbPairId : 3310715, Prediction : 754.200000

[Li:13][CH:12](C)[CH:11]=[CH2:10].[CH2:20]1C[O:21]1

OrbPairId : 3310122, Prediction : 754.800000

[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li]C(C)[CH:21]=[CH2:20]

OrbPairId : 3309305, Prediction : 756.300000

[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li:20][CH:21](C)C=C

OrbPairId : 3306618, Prediction : 750.300000

TestCase: 1017, OrbPairReactId: 2874

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)Cl)Cc1ccccc1.CC(C)[N-:10]C(C)C

OrbPairId : 9991, Prediction : 224.500000

Neg data

[H:20][O:21]C(=CC(=O)Cl)Cc1ccccc1.CC(C)[N-:10]C(C)C

OrbPairId : 5244413, Prediction : 224.500000

TestCase: 501, OrbPairReactId: 1832

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8703, Prediction : 1947.300000

Neg data

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

OrbPairId : 822364, Prediction : 1947.300000

TestCase: 1376, OrbPairReactId: 1771

NumPos: 2, numNeg: 9

Pos data

CO[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.[Br:20][Br:21]

OrbPairId : 10621, Prediction : 606.600000

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

OrbPairId : 10620, Prediction : 595.900000

Neg data

COc1cc[cH:10][c:11]2c1cccc2.[Br:20][Br:21]

OrbPairId : 7764968, Prediction : 605.700000

COc1cc[cH:10][c:11]2c1cccc2.[Br:21][Br:20]

OrbPairId : 7765072, Prediction : 605.700000

CO[c:12]1[cH:11][cH:10]cc2[c:13]1cccc2.[Br:20][Br:21]

OrbPairId : 7027321, Prediction : 600.300000

CO[c:12]1[cH:11][cH:10]cc2[c:13]1cccc2.[Br:21][Br:20]

OrbPairId : 7027430, Prediction : 600.300000

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

OrbPairId : 7068052, Prediction : 595.900000

COc1cccc2c1cc[cH:10][cH:11]2.[Br:20][Br:21]

OrbPairId : 7416971, Prediction : 597.900000

COc1cccc2c1cc[cH:10][cH:11]2.[Br:21][Br:20]

OrbPairId : 7417070, Prediction : 597.900000

COc1cccc2c1[cH:11][cH:10]cc2.[Br:20][Br:21]

OrbPairId : 7291925, Prediction : 599.900000

COc1cccc2c1[cH:11][cH:10]cc2.[Br:21][Br:20]

OrbPairId : 7292030, Prediction : 599.900000

TestCase: 513, OrbPairReactId: 1823

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cc(cc2)C(F)(F)F)Br.[Br-:10]

OrbPairId : 8692, Prediction : 505.500000

Neg data

[H:20][C:21]1([CH+:22]C=Cc2c1cc(cc2)C(F)(F)F)Br.[Br-:10]

OrbPairId : 805655, Prediction : 505.500000

TestCase: 1986, OrbPairReactId: 3824

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11805, Prediction : 1466.300000

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

OrbPairId : 11806, Prediction : 1466.700000

Neg data

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

OrbPairId : 12415786, Prediction : 1466.300000

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

OrbPairId : 12407372, Prediction : 1466.700000

TestCase: 1627, OrbPairReactId: 3295

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]

OrbPairId : 10957, Prediction : 2540.300000

Neg data

[H:20][C:21]1(C=CC=C2[C+:22]1C=CC=C2)C(C)C.[F-:10]

OrbPairId : 8146504, Prediction : 2540.300000

TestCase: 1872, OrbPairReactId: 2783

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21](C)C#N.[OH-:10]

OrbPairId : 11633, Prediction : 166.900000

Neg data

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

OrbPairId : 11673734, Prediction : 169.000000

CC[C:20]#[N:21].[OH-:10]

OrbPairId : 11673671, Prediction : 167.800000

TestCase: 1856, OrbPairReactId: 3751

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11672, Prediction : 939.400000

Neg data

[CH:11]1=[CH:10][C:20](C=C[C-:12]1[N+](=O)[O-])(O)[I:21]

OrbPairId : 11860408, Prediction : 939.400000

TestCase: 409, OrbPairReactId: 1651

NumPos: 1, numNeg: 2

Pos data

CC[OH:10].C=C[C:20](=[OH+:21])Cl

OrbPairId : 8483, Prediction : 278.300000

Neg data

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

OrbPairId : 346898, Prediction : 279.200000

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

OrbPairId : 347899, Prediction : 279.500000

TestCase: 310, OrbPairReactId: 1487

NumPos: 1, numNeg: 1

Pos data

[H:20][Br:21].C[C:10]#[C:11]C

OrbPairId : 8289, Prediction : 99.500000

Neg data

[H:20][Br:21].C[C:11]#[C:10]C

OrbPairId : 29937, Prediction : 99.500000

TestCase: 1774, OrbPairReactId: 3573

NumPos: 1, numNeg: 3

Pos data

[H:20][CH2:21][C:22](=[O:23])NC.[OH-:10]

OrbPairId : 11377, Prediction : 237.000000

Neg data

[H:20][N:21](C)[C:22](=[O:23])C.[OH-:10]

OrbPairId : 10587582, Prediction : 237.500000

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

OrbPairId : 10588513, Prediction : 238.100000

C[C:20](=[O:21])NC.[OH-:10]

OrbPairId : 10587449, Prediction : 237.400000

TestCase: 1804, OrbPairReactId: 3639

NumPos: 1, numNeg: 1

Pos data

[H][C@:21]([H])([H:20])[C@H:22](c1ccccc1)[Br:23].[OH-:10]

OrbPairId : 11464, Prediction : 683.000000

Neg data

[H][C@]([H])([H])[C@H:20](c1ccccc1)[Br:21].[OH-:10]

OrbPairId : 10974638, Prediction : 683.900000

TestCase: 318, OrbPairReactId: 1498

NumPos: 1, numNeg: 1

Pos data

CCC=C[CH+:20]C.[Br-:10]

OrbPairId : 8306, Prediction : 467.100000

Neg data

CC[CH:11]=[CH:10][CH+:20]C

OrbPairId : 136139, Prediction : 467.400000

TestCase: 1079, OrbPairReactId: 2744

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10166, Prediction : 787.600000

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

OrbPairId : 10167, Prediction : 788.800000

Neg data

CC[OH:10].CC(=O)O[C:22](=[O:23])[CH:21]=[CH2:20]

OrbPairId : 5050911, Prediction : 787.900000

TestCase: 947, OrbPairReactId: 4024

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9847, Prediction : 47.700000

Neg data

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

OrbPairId : 4050680, Prediction : 48.600000

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

OrbPairId : 4050960, Prediction : 47.700000

TestCase: 388, OrbPairReactId: 1526

NumPos: 1, numNeg: 1

Pos data

CC[C:20]1(C[OH+:21]1)C.CC[OH:10]

OrbPairId : 8435, Prediction : 522.000000

Neg data

[H:20][O+:21]1CC1(C)CC.CC[OH:10]

OrbPairId : 292214, Prediction : 523.000000

TestCase: 837, OrbPairReactId: 2602

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](c1ccccc1)([O-:10])[O:21]C(=O)C=C(Cc2ccccc2)O

OrbPairId : 9660, Prediction : 2523.400000

Neg data

CC[O:21][C:20](c1ccccc1)([O-:10])OC(=O)C=C(Cc2ccccc2)O

OrbPairId : 4517696, Prediction : 2523.600000

TestCase: 1079, OrbPairReactId: 2743

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10168, Prediction : 561.100000

Neg data

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

OrbPairId : 5146157, Prediction : 561.900000

TestCase: 721, OrbPairReactId: 2320

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9315, Prediction : 459.000000

Neg data

CC[OH+][C:20](C=C)([O-:10])[Cl:21]

OrbPairId : 2590757, Prediction : 460.900000

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

OrbPairId : 2593760, Prediction : 459.800000

TestCase: 567, OrbPairReactId: 1466

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9009, Prediction : 465.800000

C[CH+:20][C:11]1(CCC[CH2:10]1)C

OrbPairId : 9008, Prediction : 463.300000

Neg data

[H:10][CH:11]1CCCC1(C)[CH+:20]C

OrbPairId : 1658220, Prediction : 464.900000

TestCase: 501, OrbPairReactId: 1833

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 8705, Prediction : 356.900000

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

OrbPairId : 8704, Prediction : 358.100000

Neg data

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

OrbPairId : 755711, Prediction : 356.900000

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

OrbPairId : 760738, Prediction : 358.100000

TestCase: 470, OrbPairReactId: 1765

NumPos: 1, numNeg: 2

Pos data

CC1CCCC[C:20]1=[O:21].C1CC[NH:10]C1

OrbPairId : 8630, Prediction : 693.200000

Neg data

[H:20][C:21]1(CCCC[C:22]1=[O:23])C.C1CC[NH:10]C1

OrbPairId : 948540, Prediction : 694.600000

[H:20][CH:21]1CCCC([C:22]1=[O:23])C.C1CC[NH:10]C1

OrbPairId : 948461, Prediction : 693.500000

TestCase: 318, OrbPairReactId: 1497

NumPos: 1, numNeg: 3

Pos data

[H:20][Br:21].CC=C[CH:11]=[CH:10]C

OrbPairId : 8305, Prediction : 717.900000

Neg data

[H:20][Br:21].CC=C[CH:10]=[CH:11]C

OrbPairId : 144576, Prediction : 720.500000

[H:20][Br:21].C[CH:11]=[CH:10]C=CC

OrbPairId : 94559, Prediction : 720.500000

[H:20][Br:21].C[CH:10]=[CH:11]C=CC

OrbPairId : 75868, Prediction : 717.900000

TestCase: 1793, OrbPairReactId: 3607

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:1](=[CH:3]C(=O)N(C)C)Cc1ccccc1.[OH-:10]

OrbPairId : 11420, Prediction : 1286.500000

Neg data

[H:20][O:21]C(=CC(=O)N(C)C)Cc1ccccc1.[OH-:10]

OrbPairId : 10855116, Prediction : 1286.500000