Misranked Orb Pair Display

TestCase: 979, OrbPairReactId: 2791

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9892, Prediction : 313.400000

Neg data

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

OrbPairId : 5638492, Prediction : 313.400000

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

OrbPairId : 5638630, Prediction : 314.600000

TestCase: 346, OrbPairReactId: 1571

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8386, Prediction : 901.800000

Neg data

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

OrbPairId : 171114, Prediction : 903.100000

C[C:11](=[O:10])CC[CH:20]=[O+:21]CCO

OrbPairId : 152598, Prediction : 901.800000

TestCase: 1540, OrbPairReactId: 3241

NumPos: 2, numNeg: 5

Pos data

C[C+:20]=O.c1[cH:11][cH:10]c2cc(ccc2c1)C#N

OrbPairId : 10774, Prediction : 603.100000

C[C+:20]=O.[cH:11]1ccc2cc(ccc2[cH:10]1)C#N

OrbPairId : 10772, Prediction : 604.900000

Neg data

C[C+:20]=O.[cH:10]1ccc2cc(ccc2[cH:11]1)C#N

OrbPairId : 7331148, Prediction : 609.100000

C[C+:20]=O.c1[cH:10][cH:11]c2cc(ccc2c1)C#N

OrbPairId : 7985051, Prediction : 608.100000

C[C+:20]=O.c1ccc2cc([cH:10][cH:11]c2c1)C#N

OrbPairId : 8399891, Prediction : 606.500000

C[C+:20]=O.c1ccc2[cH:10][c:11](ccc2c1)C#N

OrbPairId : 8130209, Prediction : 607.100000

C[C+:20]=O.c1ccc2[cH:13][c:12](ccc2c1)[C:11]#[N:10]

OrbPairId : 8267786, Prediction : 605.800000

TestCase: 1960, OrbPairReactId: 3813

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 11786, Prediction : 991.900000

Neg data

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

OrbPairId : 12310528, Prediction : 995.100000

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

OrbPairId : 12310465, Prediction : 995.100000

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

OrbPairId : 12349281, Prediction : 992.900000

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

OrbPairId : 12349223, Prediction : 992.900000

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

OrbPairId : 12259773, Prediction : 991.900000

TestCase: 702, OrbPairReactId: 2314

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9309, Prediction : 240.500000

Neg data

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

OrbPairId : 2345940, Prediction : 240.500000

TestCase: 1787, OrbPairReactId: 3636

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11461, Prediction : 57.400000

Neg data

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

OrbPairId : 11202523, Prediction : 58.900000

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

OrbPairId : 10761444, Prediction : 60.900000

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

OrbPairId : 10762796, Prediction : 57.500000

TestCase: 737, OrbPairReactId: 2398

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9411, Prediction : 297.100000

Neg data

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

OrbPairId : 2603257, Prediction : 299.000000

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

OrbPairId : 2586471, Prediction : 297.800000

TestCase: 797, OrbPairReactId: 2488

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9517, Prediction : 405.400000

Neg data

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

OrbPairId : 3042485, Prediction : 405.400000

TestCase: 1182, OrbPairReactId: 1482

NumPos: 1, numNeg: 1

Pos data

CC1(CC[CH+:20][C:11]1(C)[CH3:10])C

OrbPairId : 10413, Prediction : 724.800000

Neg data

CC1(CC[CH+:20][C:11]1([CH3:10])C)C

OrbPairId : 5935970, Prediction : 724.800000

TestCase: 301, OrbPairReactId: 1476

NumPos: 1, numNeg: 1

Pos data

CC(C)[CH+:20]c1ccccc1.[Br-:10]

OrbPairId : 8278, Prediction : 632.100000

Neg data

CC(C)[CH+:20][c:11]1[cH:10]cccc1

OrbPairId : 444122, Prediction : 632.500000

TestCase: 1236, OrbPairReactId: 3940

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10476, Prediction : 351.100000

Neg data

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

OrbPairId : 6117420, Prediction : 351.300000

TestCase: 1718, OrbPairReactId: 3456

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11208, Prediction : 269.300000

Neg data

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

OrbPairId : 9690194, Prediction : 269.300000

TestCase: 1387, OrbPairReactId: 3198

NumPos: 3, numNeg: 3

Pos data

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

OrbPairId : 10655, Prediction : 96.000000

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

OrbPairId : 10654, Prediction : 95.000000

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

OrbPairId : 10653, Prediction : 91.500000

Neg data

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

OrbPairId : 7063713, Prediction : 92.500000

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

OrbPairId : 7063782, Prediction : 92.500000

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

OrbPairId : 6933843, Prediction : 91.500000

TestCase: 1749, OrbPairReactId: 3469

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11231, Prediction : 687.500000

Neg data

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

OrbPairId : 10101202, Prediction : 687.500000

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

OrbPairId : 10104974, Prediction : 688.800000

TestCase: 1768, OrbPairReactId: 3575

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11379, Prediction : 439.800000

Neg data

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

OrbPairId : 10459286, Prediction : 440.300000

TestCase: 1682, OrbPairReactId: 3422

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11164, Prediction : 1100.100000

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

OrbPairId : 11165, Prediction : 1098.900000

Neg data

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

OrbPairId : 11775559, Prediction : 1100.900000

TestCase: 823, OrbPairReactId: 2549

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9588, Prediction : 165.400000

Neg data

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

OrbPairId : 3260958, Prediction : 165.500000

TestCase: 578, OrbPairReactId: 2019

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8940, Prediction : 110.200000

Neg data

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

OrbPairId : 1496256, Prediction : 110.800000

TestCase: 511, OrbPairReactId: 1811

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8679, Prediction : 574.500000

Neg data

[H:20][C:21]1(c2ccccc2C=C[C+:22]1C)Br.[Br-:10]

OrbPairId : 1487616, Prediction : 574.500000

TestCase: 1574, OrbPairReactId: 3839

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10787, Prediction : 409.800000

Neg data

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

OrbPairId : 7782515, Prediction : 410.100000

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

OrbPairId : 7776315, Prediction : 410.100000

TestCase: 1768, OrbPairReactId: 3574

NumPos: 1, numNeg: 9

Pos data

[H:20][NH:21]C(=O)C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]

OrbPairId : 11378, Prediction : 1768.800000

Neg data

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

OrbPairId : 10893057, Prediction : 1769.400000

[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]

OrbPairId : 10907768, Prediction : 1772.700000

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

OrbPairId : 10897412, Prediction : 1774.100000

C=C[C:20](=[O:21])NCC[C:11](=[NH:10])[O-:12]

OrbPairId : 10897132, Prediction : 1771.200000

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

OrbPairId : 10892736, Prediction : 1771.900000

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

OrbPairId : 10892843, Prediction : 1770.100000

C=C[C:20](=[O:21])N.C=CC(=O)NCC[C:11](=[NH:10])[O-:12]

OrbPairId : 10907422, Prediction : 1776.200000

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

OrbPairId : 10907555, Prediction : 1776.700000

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

OrbPairId : 10893965, Prediction : 1771.200000

TestCase: 810, OrbPairReactId: 3944

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9632, Prediction : 385.800000

Neg data

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

OrbPairId : 3068029, Prediction : 386.100000

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

OrbPairId : 3068850, Prediction : 385.900000

TestCase: 469, OrbPairReactId: 1702

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8551, Prediction : 105.500000

Neg data

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

OrbPairId : 974506, Prediction : 105.500000

TestCase: 641, OrbPairReactId: 2181

NumPos: 1, numNeg: 4

Pos data

c1cc[n:21][c:20](c1)Cl.[NH2-:10]

OrbPairId : 9149, Prediction : 106.400000

Neg data

[H:20][c:21]1ccc[n:23][c:22]1Cl.[NH2-:10]

OrbPairId : 1872702, Prediction : 110.900000

[H:20][c:21]1cccnc1Cl.[NH2-:10]

OrbPairId : 1875106, Prediction : 107.300000

[H:20][c:21]1cccc(n1)Cl.[NH2-:10]

OrbPairId : 1875213, Prediction : 107.600000

[H:20][c:21]1ccnc(c1)Cl.[NH2-:10]

OrbPairId : 1875015, Prediction : 106.800000

TestCase: 752, OrbPairReactId: 2411

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CCC(C)(N1CCCC1)[OH:10]

OrbPairId : 9430, Prediction : 622.200000

Neg data

[H:20][OH2+:21].CCC(C)([N:10]1CCCC1)O

OrbPairId : 2804710, Prediction : 622.800000

TestCase: 1109, OrbPairReactId: 3984

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10233, Prediction : 984.800000

Neg data

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

OrbPairId : 5501870, Prediction : 986.000000

TestCase: 416, OrbPairReactId: 1682

NumPos: 1, numNeg: 2

Pos data

CC[NH2:10].C[CH:20]=[NH+:21]C

OrbPairId : 8523, Prediction : 179.000000

Neg data

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

OrbPairId : 376812, Prediction : 180.800000

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

OrbPairId : 375280, Prediction : 180.100000

TestCase: 683, OrbPairReactId: 2298

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9288, Prediction : 1237.000000

Neg data

[H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)C(C=C)([O-])OC(=O)C.CC(=[N+]1CCCC1)CC(C=C)([O-:10])OC(=O)C

OrbPairId : 3238036, Prediction : 1238.200000

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC(C=C)([O-])OC(=O)C.CC(=[N+]1CCCC1)CC(C=C)([O-:10])OC(=O)C

OrbPairId : 3237632, Prediction : 1238.800000

TestCase: 1629, OrbPairReactId: 3298

NumPos: 2, numNeg: 6

Pos data

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

OrbPairId : 10970, Prediction : 855.800000

C[CH+:20]C.CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2

OrbPairId : 10969, Prediction : 850.100000

Neg data

C[CH+:20]C.COc1cc[cH:10][c:11]2c1cccc2

OrbPairId : 9343213, Prediction : 851.600000

C[CH+:20]C.COc1cccc2c1[cH:11][cH:10]cc2

OrbPairId : 8821897, Prediction : 854.000000

C[CH+:20]C.COc1cccc2c1[cH:10][cH:11]cc2

OrbPairId : 8725868, Prediction : 851.700000

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

OrbPairId : 9061728, Prediction : 852.800000

C[CH+:20]C.COc1[cH:10][cH:11]cc2c1cccc2

OrbPairId : 9600142, Prediction : 850.500000

C[CH+:20]C.C[O:10]c1cccc2c1cccc2

OrbPairId : 8377038, Prediction : 851.300000

TestCase: 649, OrbPairReactId: 2205

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[C:22](C)(Br)[Br:23].[NH2-:10]

OrbPairId : 9176, Prediction : 73.500000

Neg data

[H:20][CH:21](C)[C:22](C)([Br:23])Br.[NH2-:10]

OrbPairId : 1918788, Prediction : 73.500000

TestCase: 469, OrbPairReactId: 1699

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[c:6]2ccccc2=C([C+:22]1OC)Br)Br.[Br-:10]

OrbPairId : 8548, Prediction : 511.500000

Neg data

[H:20][C:21]1(C=c2ccccc2=C([C+:22]1OC)Br)Br.[Br-:10]

OrbPairId : 2459540, Prediction : 511.500000

TestCase: 683, OrbPairReactId: 2297

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9287, Prediction : 768.700000

Neg data

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

OrbPairId : 2561018, Prediction : 770.000000

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

OrbPairId : 2255933, Prediction : 771.000000

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

OrbPairId : 2268752, Prediction : 771.900000

TestCase: 987, OrbPairReactId: 4038

NumPos: 1, numNeg: 24

Pos data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-].CC(C)[N-:10]C(C)C

OrbPairId : 9926, Prediction : 306.300000

Neg data

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

OrbPairId : 6326138, Prediction : 306.800000

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

OrbPairId : 6327760, Prediction : 312.700000

CC(C)[N-:10]C(C)C.c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC(=O)[O-]

OrbPairId : 6321533, Prediction : 333.300000

c1ccc(cc1)CC(=O)[CH2:21][C:20](=O)[O-:10]

OrbPairId : 5912754, Prediction : 329.000000

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

OrbPairId : 5913392, Prediction : 311.900000

c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC(=O)[O-]

OrbPairId : 5899487, Prediction : 333.200000

[H:20][c:21]1ccc[c:23]([cH:22]1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5897945, Prediction : 316.600000

[cH:21]1[cH:20]cc([cH:23][cH:22]1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5904148, Prediction : 329.400000

c1c[cH:23][c:22]([cH:21][cH:20]1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5899295, Prediction : 330.400000

c1ccc([cH:21][cH:20]1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5903850, Prediction : 321.800000

[cH:21]1[cH:20]cc(cc1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5894676, Prediction : 321.400000

[H:20][c:21]1[cH:22][cH:23]cc(c1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5893290, Prediction : 311.200000

[H:20][c:21]1cccc(c1)CC(=O)CC(=O)[O-:10]

OrbPairId : 5914373, Prediction : 313.000000

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)[O-:10]

OrbPairId : 5909176, Prediction : 320.300000

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)[O-:10]

OrbPairId : 5909510, Prediction : 310.100000

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])[O-:10]

OrbPairId : 5913207, Prediction : 310.600000

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

OrbPairId : 5912911, Prediction : 331.800000

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

OrbPairId : 5908898, Prediction : 327.100000

c1ccc(cc1)CC(=O)CC(=O)[O-:10].c1ccc(cc1)C[C:21](=O)[CH2:20]C(=O)[O-]

OrbPairId : 5910707, Prediction : 310.500000

CC(C)[N-:10][CH:20](C)[CH3:21]

OrbPairId : 6332994, Prediction : 325.700000

CC(C)[N-:10][CH:20]([CH3:21])C

OrbPairId : 6332612, Prediction : 325.700000

C[CH:20]([CH3:21])[N-:10]C(C)C

OrbPairId : 6330190, Prediction : 325.700000

[CH3:21][CH:20](C)[N-:10]C(C)C

OrbPairId : 6329732, Prediction : 325.700000

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

OrbPairId : 6330776, Prediction : 321.400000

TestCase: 1790, OrbPairReactId: 3604

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11416, Prediction : 458.700000

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

OrbPairId : 11413, Prediction : 460.500000

Neg data

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

OrbPairId : 10878167, Prediction : 460.500000

TestCase: 598, OrbPairReactId: 2117

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9073, Prediction : 309.800000

Neg data

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

OrbPairId : 1700507, Prediction : 311.000000

TestCase: 493, OrbPairReactId: 1795

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8662, Prediction : 427.500000

Neg data

C[CH:10]=[CH:11]C1[CH:20]([Br+:21]1)C

OrbPairId : 719152, Prediction : 428.100000

TestCase: 1269, OrbPairReactId: 3097

NumPos: 1, numNeg: 7

Pos data

[H-:10].[H:20][CH2:21]c1ccncc1

OrbPairId : 10518, Prediction : 32.400000

Neg data

[H-:10].[H:20][CH2:21][c:22]1[cH:23]cncc1

OrbPairId : 6313817, Prediction : 33.000000

[H-:10].[H:20][c:21]1cnc[cH:23][c:22]1C

OrbPairId : 6313971, Prediction : 35.500000

[H-:10].[H:20][c:21]1[cH:22][n:23]ccc1C

OrbPairId : 6314633, Prediction : 38.700000

[H-:10].[H:20][c:21]1cc(c[cH:23][n:22]1)C

OrbPairId : 6315042, Prediction : 35.200000

[H-:10].[H:20][c:21]1[cH:22][c:23](ccn1)C

OrbPairId : 6314190, Prediction : 36.400000

[H-:10].[H:20][c:21]1cc(ccn1)C

OrbPairId : 6316199, Prediction : 35.800000

[H-:10].[H:20][c:21]1cnccc1C

OrbPairId : 6316135, Prediction : 36.700000

TestCase: 511, OrbPairReactId: 1810

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8678, Prediction : 518.500000

Neg data

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

OrbPairId : 866583, Prediction : 518.500000

TestCase: 1810, OrbPairReactId: 3695

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]([CH:22]=[O:23])C(c1ccccc1)O.[OH-:10]

OrbPairId : 11565, Prediction : 1652.000000

Neg data

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

OrbPairId : 11094634, Prediction : 1653.000000

TestCase: 1188, OrbPairReactId: 3404

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10373, Prediction : 1445.500000

Neg data

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

OrbPairId : 6767141, Prediction : 1445.500000

TestCase: 1182, OrbPairReactId: 1480

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10408, Prediction : 572.600000

Neg data

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

OrbPairId : 5807014, Prediction : 574.200000

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

OrbPairId : 6000454, Prediction : 574.500000

TestCase: 760, OrbPairReactId: 2437

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9461, Prediction : 108.500000

Neg data

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

OrbPairId : 2816163, Prediction : 109.700000

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

OrbPairId : 2818779, Prediction : 108.600000

TestCase: 1302, OrbPairReactId: 3134

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10565, Prediction : 109.000000

Neg data

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

OrbPairId : 6751894, Prediction : 110.000000

TestCase: 752, OrbPairReactId: 2410

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC.[OH2:10]

OrbPairId : 9428, Prediction : 141.700000

Neg data

CC[C:20](=[N+:21]1CCCC1)C.[OH2:10]

OrbPairId : 3205382, Prediction : 142.600000

TestCase: 1387, OrbPairReactId: 3197

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10652, Prediction : 91.700000

Neg data

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

OrbPairId : 6847266, Prediction : 91.700000

CO[c:11]1[c:10](cccc1Br)Br.[Br:20][Br:21]

OrbPairId : 6843936, Prediction : 93.300000

CO[c:11]1[c:10](cccc1Br)Br.[Br:21][Br:20]

OrbPairId : 6843970, Prediction : 93.300000

TestCase: 1697, OrbPairReactId: 3435

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11185, Prediction : 622.400000

Neg data

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

OrbPairId : 9395977, Prediction : 622.600000

TestCase: 631, OrbPairReactId: 2116

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21](C#N)[N+](=O)[O-].[NH2-:10]

OrbPairId : 9070, Prediction : 39.800000

Neg data

[H:20][CH:21]([C:22]#[N:23])[N+](=O)[O-].[NH2-:10]

OrbPairId : 1856249, Prediction : 42.000000

C([C:20]#[N:21])[N+](=O)[O-].[NH2-:10]

OrbPairId : 1856156, Prediction : 40.200000

TestCase: 683, OrbPairReactId: 2303

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9296, Prediction : 215.000000

Neg data

[H:20][CH:21]([C:22](=[N+:23]1CCCC1)C)C(C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)CC(C)([O-:10])OC(=O)C=C

OrbPairId : 3071132, Prediction : 216.200000

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC(C)([O-])OC(=O)C=C.CC(=[N+]1CCCC1)CC(C)([O-:10])OC(=O)C=C

OrbPairId : 3070779, Prediction : 216.800000

TestCase: 1610, OrbPairReactId: 3292

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1C=C)C(C)c2ccccc2.[F-:10]

OrbPairId : 10966, Prediction : 8232.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1C=C)C(C)c2ccccc2.[F-:10]

OrbPairId : 8076119, Prediction : 8232.500000

TestCase: 1658, OrbPairReactId: 3363

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11071, Prediction : 1124.300000

Neg data

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

OrbPairId : 8679869, Prediction : 1124.300000

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

OrbPairId : 8681602, Prediction : 1125.800000

TestCase: 1827, OrbPairReactId: 3690

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11557, Prediction : 553.300000

Neg data

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

OrbPairId : 11360694, Prediction : 553.700000

TestCase: 1169, OrbPairReactId: 2314

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10390, Prediction : 150.500000

Neg data

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

OrbPairId : 5741667, Prediction : 150.500000

TestCase: 737, OrbPairReactId: 2404

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9419, Prediction : 653.700000

Neg data

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

OrbPairId : 2795871, Prediction : 654.500000

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

OrbPairId : 2795114, Prediction : 655.900000

TestCase: 1580, OrbPairReactId: 3856

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C1CC[O:10]C(C1)O

OrbPairId : 10763, Prediction : 389.100000

Neg data

[H:20][OH2+:21].C1CCOC(C1)[OH:10]

OrbPairId : 7895534, Prediction : 389.900000

TestCase: 449, OrbPairReactId: 1737

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8593, Prediction : 167.500000

Neg data

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

OrbPairId : 510616, Prediction : 167.500000

TestCase: 719, OrbPairReactId: 2352

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9350, Prediction : 7.400000

Neg data

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

OrbPairId : 2426885, Prediction : 7.600000

TestCase: 1733, OrbPairReactId: 3529

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](=[O:21])C.[CH2-:10][N+](=O)[O-]

OrbPairId : 11322, Prediction : 417.600000

Neg data

CCO[C:20](=[O:21])C.[CH2-][N+](=O)[O-:10]

OrbPairId : 9841620, Prediction : 418.300000

TestCase: 1100, OrbPairReactId: 3944

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10273, Prediction : 933.200000

Neg data

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

OrbPairId : 5197124, Prediction : 934.400000

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

OrbPairId : 5197914, Prediction : 934.200000

TestCase: 563, OrbPairReactId: 1982

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[C:10](=[CH:11]c1ccccc1)C

OrbPairId : 8891, Prediction : 356.100000

Neg data

[H:20][OH2+:21].C[C:13](=[CH:12][c:11]1[cH:10]cccc1)C

OrbPairId : 1493134, Prediction : 356.100000

[H:20][OH2+:21].C[C:11](=[CH:10]c1ccccc1)C

OrbPairId : 1474010, Prediction : 358.000000

TestCase: 1635, OrbPairReactId: 3292

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1C=C)C(C)c2ccccc2.[F-:10]

OrbPairId : 10953, Prediction : 8232.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1C=C)C(C)c2ccccc2.[F-:10]

OrbPairId : 8208621, Prediction : 8232.500000

TestCase: 469, OrbPairReactId: 1704

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([c:5]2cccc[c:6]2C=C[C+:22]1OC)Br.[Br-:10]

OrbPairId : 8553, Prediction : 242.500000

Neg data

[H:20][C:21]1(c2ccccc2C=C[C+:22]1OC)Br.[Br-:10]

OrbPairId : 552073, Prediction : 242.500000

TestCase: 548, OrbPairReactId: 1897

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8785, Prediction : 164.300000

Neg data

[H:20][O+:21]1CC1(C)C.[OH2:10]

OrbPairId : 1192168, Prediction : 164.600000

TestCase: 1940, OrbPairReactId: 3803

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11767, Prediction : 569.300000

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

OrbPairId : 11768, Prediction : 569.100000

Neg data

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

OrbPairId : 11972441, Prediction : 569.300000

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

OrbPairId : 11968076, Prediction : 569.100000

TestCase: 1834, OrbPairReactId: 3696

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11569, Prediction : 539.600000

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

OrbPairId : 11567, Prediction : 541.500000

Neg data

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

OrbPairId : 11416072, Prediction : 541.500000

TestCase: 1864, OrbPairReactId: 3745

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11661, Prediction : 134.400000

Neg data

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

OrbPairId : 11595745, Prediction : 134.400000

TestCase: 926, OrbPairReactId: 4014

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9798, Prediction : 623.500000

Neg data

[H:20][CH:21]1CCC[C@H]([C@@H:22]1[Br:23])C.C[O-:10]

OrbPairId : 3837621, Prediction : 623.500000

C[C@@H]1CCCC[C@H:20]1[Br:21].C[O-:10]

OrbPairId : 3837499, Prediction : 626.000000

[H:20][C@:21]1(CCCC[C@H:22]1[Br:23])C.C[O-:10]

OrbPairId : 3837739, Prediction : 625.000000

TestCase: 823, OrbPairReactId: 2551

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9590, Prediction : 565.200000

Neg data

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

OrbPairId : 3222192, Prediction : 565.800000

TestCase: 896, OrbPairReactId: 3997

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9724, Prediction : 44.000000

Neg data

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

OrbPairId : 3604173, Prediction : 45.000000

TestCase: 392, OrbPairReactId: 1594

NumPos: 1, numNeg: 5

Pos data

C[CH+:20]C.c1ccc[cH:11][cH:10]1

OrbPairId : 8416, Prediction : 207.500000

Neg data

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

OrbPairId : 364908, Prediction : 207.500000

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

OrbPairId : 383244, Prediction : 207.500000

C[CH+:20]C.c1c[cH:10][cH:11]cc1

OrbPairId : 262889, Prediction : 207.500000

C[CH+:20]C.c1c[cH:11][cH:10]cc1

OrbPairId : 287072, Prediction : 207.500000

C[CH+:20]C.c1ccc[cH:10][cH:11]1

OrbPairId : 316782, Prediction : 207.500000

TestCase: 1881, OrbPairReactId: 3506

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11697, Prediction : 912.400000

Neg data

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

OrbPairId : 12002287, Prediction : 912.400000

TestCase: 737, OrbPairReactId: 2401

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9414, Prediction : 256.300000

Neg data

[H:20][NH+:21](C)C(C)([O-])OC(=O)CCC=O.CC([NH2+]C)([O-:10])OC(=O)CCC=O

OrbPairId : 2746291, Prediction : 256.300000

TestCase: 346, OrbPairReactId: 1569

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8384, Prediction : 600.500000

Neg data

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

OrbPairId : 490126, Prediction : 600.500000

[H:20][O+:21]=CCCC(=O)C.C(CO)[OH:10]

OrbPairId : 491495, Prediction : 602.500000

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

OrbPairId : 465042, Prediction : 602.500000

TestCase: 1834, OrbPairReactId: 3697

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21][C:2](=[CH2:1])C.[OH-:10]

OrbPairId : 11570, Prediction : 215.500000

Neg data

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

OrbPairId : 11445683, Prediction : 215.500000

TestCase: 566, OrbPairReactId: 1988

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8896, Prediction : 565.500000

Neg data

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

OrbPairId : 1747547, Prediction : 565.500000

TestCase: 727, OrbPairReactId: 3136

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9317, Prediction : 122.400000

Neg data

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

OrbPairId : 2500333, Prediction : 124.000000

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

OrbPairId : 2500402, Prediction : 122.600000

TestCase: 1654, OrbPairReactId: 3324

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11015, Prediction : 1208.500000

Neg data

[H:20][C:21]1(c2ccccc2C=C[C+:22]1Br)C(C)C.[F-:10]

OrbPairId : 8614030, Prediction : 1208.500000

TestCase: 719, OrbPairReactId: 2354

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9352, Prediction : 515.000000

Neg data

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

OrbPairId : 2869808, Prediction : 516.000000

TestCase: 1682, OrbPairReactId: 2602

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11162, Prediction : 3175.500000

Neg data

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

OrbPairId : 11924751, Prediction : 3175.500000

TestCase: 1519, OrbPairReactId: 1723

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10736, Prediction : 1386.000000

Neg data

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

OrbPairId : 7303168, Prediction : 1387.000000

TestCase: 1197, OrbPairReactId: 1740

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10396, Prediction : 387.500000

Neg data

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

OrbPairId : 5883387, Prediction : 388.800000

CC[NH2:10].[CH2:20]=[CH:21][C:22](=[O:23])Cl

OrbPairId : 5922845, Prediction : 387.700000

TestCase: 864, OrbPairReactId: 3974

NumPos: 1, numNeg: 1

Pos data

[CH2:10]=[CH:11][O-:12].C1[CH2:20][O:21]1

OrbPairId : 9679, Prediction : 99.300000

Neg data

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

OrbPairId : 3395981, Prediction : 99.500000

TestCase: 1256, OrbPairReactId: 3091

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10511, Prediction : 13.100000

Neg data

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

OrbPairId : 6232897, Prediction : 13.900000

TestCase: 859, OrbPairReactId: 3971

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 9650, Prediction : 392.200000

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

OrbPairId : 9652, Prediction : 391.500000

Neg data

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

OrbPairId : 3498677, Prediction : 396.500000

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

OrbPairId : 3499968, Prediction : 396.800000

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

OrbPairId : 3500093, Prediction : 394.000000

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

OrbPairId : 3499851, Prediction : 394.200000

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

OrbPairId : 3498558, Prediction : 396.600000

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

OrbPairId : 3508291, Prediction : 399.000000

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

OrbPairId : 3506635, Prediction : 400.000000

TestCase: 578, OrbPairReactId: 2022

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C=C[C:1]#[N:10]

OrbPairId : 8945, Prediction : 268.300000

Neg data

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

OrbPairId : 1497658, Prediction : 268.300000

TestCase: 1749, OrbPairReactId: 3467

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11228, Prediction : 1537.900000

Neg data

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

OrbPairId : 10499197, Prediction : 1538.900000

TestCase: 566, OrbPairReactId: 3840

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8895, Prediction : 612.800000

Neg data

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

OrbPairId : 1545764, Prediction : 613.100000

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

OrbPairId : 1530587, Prediction : 613.100000

TestCase: 1083, OrbPairReactId: 3405

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10171, Prediction : 85.300000

Neg data

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

OrbPairId : 5089379, Prediction : 85.300000

TestCase: 1304, OrbPairReactId: 3129

NumPos: 1, numNeg: 2

Pos data

C[C@@H]([CH2:20][Br:21])[O-:10]

OrbPairId : 10558, Prediction : 44.400000

Neg data

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

OrbPairId : 6557625, Prediction : 44.600000

C[C@@H](CBr)[O-:10].C[C@@H]([CH2:20][Br:21])[O-]

OrbPairId : 6557458, Prediction : 46.000000

TestCase: 301, OrbPairReactId: 1474

NumPos: 1, numNeg: 2

Pos data

[H:20][Br:21].C[C:10](=[CH:11]c1ccccc1)C

OrbPairId : 8276, Prediction : 381.300000

Neg data

[H:20][Br:21].C[C:13](=[CH:12][c:11]1[cH:10]cccc1)C

OrbPairId : 229228, Prediction : 383.300000

[H:20][Br:21].C[C:11](=[CH:10]c1ccccc1)C

OrbPairId : 205994, Prediction : 383.700000

TestCase: 1985, OrbPairReactId: 3817

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11792, Prediction : 1151.900000

Neg data

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

OrbPairId : 12266170, Prediction : 1151.900000

TestCase: 1574, OrbPairReactId: 1544

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10794, Prediction : 307.500000

Neg data

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

OrbPairId : 7838531, Prediction : 307.500000

TestCase: 356, OrbPairReactId: 1507

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8422, Prediction : 1180.600000

Neg data

[H:20][CH:21](C)[CH:22]=[N+:23](C)C.C[CH:10]=[CH:11][N:12](C)C

OrbPairId : 116769, Prediction : 1181.500000

TestCase: 910, OrbPairReactId: 3405

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9762, Prediction : 85.500000

Neg data

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

OrbPairId : 3788213, Prediction : 85.500000

TestCase: 611, OrbPairReactId: 1466

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 9067, Prediction : 426.000000

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

OrbPairId : 9066, Prediction : 423.000000

Neg data

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

OrbPairId : 1840141, Prediction : 425.000000

[H:10][CH:11]1CCC(C1)(C)[CH+:20]C

OrbPairId : 1845321, Prediction : 423.900000

TestCase: 356, OrbPairReactId: 1595

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 8417, Prediction : 704.100000

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

OrbPairId : 8419, Prediction : 705.700000

Neg data

CCC=[N+:21](C)[CH3:20].CC[NH2:10]

OrbPairId : 69243, Prediction : 704.100000

CCC=[N+:21]([CH3:20])C.CC[NH2:10]

OrbPairId : 69008, Prediction : 704.100000

TestCase: 1768, OrbPairReactId: 3577

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 11381, Prediction : 3032.200000

Neg data

[H:20][NH:21][C:22](=[O:23])C=C.C=CC(=O)NC[CH:10]=[C:11](N)[O-:12]

OrbPairId : 10669272, Prediction : 3036.000000

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

OrbPairId : 10665072, Prediction : 3032.600000

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

OrbPairId : 10669078, Prediction : 3037.300000

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

OrbPairId : 10669157, Prediction : 3037.500000

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

OrbPairId : 10663339, Prediction : 3032.800000

TestCase: 1511, OrbPairReactId: 3228

NumPos: 1, numNeg: 5

Pos data

C[CH2+:20].c1ccc[cH:11][cH:10]1

OrbPairId : 10726, Prediction : 164.900000

Neg data

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

OrbPairId : 7298622, Prediction : 164.900000

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

OrbPairId : 7327916, Prediction : 164.900000

C[CH2+:20].c1c[cH:10][cH:11]cc1

OrbPairId : 7144615, Prediction : 164.900000

C[CH2+:20].c1c[cH:11][cH:10]cc1

OrbPairId : 7177697, Prediction : 164.900000

C[CH2+:20].c1ccc[cH:10][cH:11]1

OrbPairId : 7221891, Prediction : 164.900000

TestCase: 683, OrbPairReactId: 2295

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9285, Prediction : 165.400000

Neg data

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

OrbPairId : 2127598, Prediction : 165.600000

TestCase: 1707, OrbPairReactId: 3370

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11252, Prediction : 220.200000

Neg data

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

OrbPairId : 9646599, Prediction : 220.800000

TestCase: 1881, OrbPairReactId: 3762

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11695, Prediction : 47.300000

Neg data

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

OrbPairId : 11727952, Prediction : 47.300000

TestCase: 1827, OrbPairReactId: 3686

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11554, Prediction : 454.500000

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

OrbPairId : 11551, Prediction : 453.100000

Neg data

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

OrbPairId : 11340352, Prediction : 453.700000

TestCase: 1658, OrbPairReactId: 2802

NumPos: 1, numNeg: 1

Pos data

$CCO/[C:11](=[C:10](\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-:12]$

OrbPairId : 11070, Prediction : 929.000000

Neg data

$CCO/[C:11](=[C:10](\CCCCBr)/C(=O)OCC)/[O-:12].CCO/C(=C(\CCC[CH2:20][Br:21])/C(=O)OCC)/[O-]$

OrbPairId : 9638075, Prediction : 929.900000

TestCase: 374, OrbPairReactId: 1576

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8392, Prediction : 3568.400000

Neg data

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

OrbPairId : 1462147, Prediction : 3570.500000

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

OrbPairId : 1454280, Prediction : 3570.300000

TestCase: 323, OrbPairReactId: 1540

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8351, Prediction : 326.000000

Neg data

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

OrbPairId : 399799, Prediction : 327.000000

TestCase: 737, OrbPairReactId: 2402

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9415, Prediction : 234.200000

Neg data

[H:20][NH+:21](C)C(CCC=O)([O-])OC(=O)C.CC(=O)OC(CCC=O)([NH2+]C)[O-:10]

OrbPairId : 3105777, Prediction : 234.200000

TestCase: 829, OrbPairReactId: 2547

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9585, Prediction : 164.300000

Neg data

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

OrbPairId : 3240859, Prediction : 165.800000

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

OrbPairId : 3241807, Prediction : 164.900000

TestCase: 1119, OrbPairReactId: 3912

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10240, Prediction : 795.800000

Neg data

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

OrbPairId : 5975914, Prediction : 797.500000

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

OrbPairId : 5967037, Prediction : 797.500000

TestCase: 1810, OrbPairReactId: 3692

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11562, Prediction : 764.000000

Neg data

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

OrbPairId : 11067649, Prediction : 765.000000

TestCase: 752, OrbPairReactId: 2413

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21]1(CCCC1)C(C)(CC)[O-].[OH2:10]

OrbPairId : 9433, Prediction : 269.400000

Neg data

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

OrbPairId : 3157023, Prediction : 269.500000

TestCase: 777, OrbPairReactId: 3419

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 9494, Prediction : 284.200000

Neg data

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

OrbPairId : 2997787, Prediction : 286.200000

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

OrbPairId : 2997830, Prediction : 288.600000

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

OrbPairId : 2996663, Prediction : 284.800000

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

OrbPairId : 2997415, Prediction : 289.900000

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

OrbPairId : 2997917, Prediction : 287.900000

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

OrbPairId : 2997876, Prediction : 287.100000

TestCase: 1682, OrbPairReactId: 2604

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11163, Prediction : 1999.500000

Neg data

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

OrbPairId : 10669651, Prediction : 1999.500000

TestCase: 1654, OrbPairReactId: 3325

NumPos: 1, numNeg: 4

Pos data

C[CH+:20]C.c1ccc2[cH:10][c:11](ccc2c1)Br

OrbPairId : 11016, Prediction : 525.900000

Neg data

C[CH+:20]C.c1[cH:10][cH:11]c2cc(ccc2c1)Br

OrbPairId : 9231568, Prediction : 530.000000

C[CH+:20]C.c1[cH:11][cH:10]c2cc(ccc2c1)Br

OrbPairId : 9152261, Prediction : 526.200000

C[CH+:20]C.[cH:11]1ccc2cc(ccc2[cH:10]1)Br

OrbPairId : 8779454, Prediction : 527.500000

C[CH+:20]C.c1ccc2cc([cH:10][cH:11]c2c1)Br

OrbPairId : 9571145, Prediction : 529.000000

TestCase: 406, OrbPairReactId: 1658

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8490, Prediction : 319.000000

Neg data

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

OrbPairId : 366991, Prediction : 320.000000

TestCase: 1134, OrbPairReactId: 3370

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10337, Prediction : 220.200000

Neg data

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

OrbPairId : 5565131, Prediction : 220.800000

TestCase: 681, OrbPairReactId: 2246

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9229, Prediction : 1274.400000

Neg data

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

OrbPairId : 2306793, Prediction : 1274.500000

[H:20][OH:21].CC[NH2+]C[CH:10]=[C:11](N(CC)CC)[O-:12]

OrbPairId : 2315146, Prediction : 1275.200000

TestCase: 934, OrbPairReactId: 2352

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9816, Prediction : 7.400000

Neg data

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

OrbPairId : 3878319, Prediction : 7.600000

TestCase: 1790, OrbPairReactId: 3606

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11419, Prediction : 458.700000

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

OrbPairId : 11417, Prediction : 460.500000

Neg data

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

OrbPairId : 10784324, Prediction : 460.500000

TestCase: 1768, OrbPairReactId: 3576

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 11380, Prediction : 1730.700000

Neg data

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

OrbPairId : 11003780, Prediction : 1734.600000

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

OrbPairId : 11006311, Prediction : 1733.800000

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

OrbPairId : 11007124, Prediction : 1734.300000

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

OrbPairId : 11003459, Prediction : 1732.100000

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

OrbPairId : 11006209, Prediction : 1730.700000

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

OrbPairId : 11003565, Prediction : 1732.500000

TestCase: 1800, OrbPairReactId: 3624

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11445, Prediction : 439.200000

Neg data

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

OrbPairId : 11037387, Prediction : 441.000000

TestCase: 683, OrbPairReactId: 2296

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 9286, Prediction : 830.600000

Neg data

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

OrbPairId : 2336827, Prediction : 831.500000

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

OrbPairId : 2158843, Prediction : 833.500000

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

OrbPairId : 2164541, Prediction : 834.800000

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

OrbPairId : 2164587, Prediction : 833.600000

TestCase: 994, OrbPairReactId: 4040

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9939, Prediction : 235.500000

Neg data

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

OrbPairId : 4429352, Prediction : 236.700000

TestCase: 288, OrbPairReactId: 1448

NumPos: 1, numNeg: 1

Pos data

[H:20][Br:21].COC[CH:11]=[CH2:10]

OrbPairId : 8244, Prediction : 612.200000

Neg data

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

OrbPairId : 38474, Prediction : 612.800000