TestCase: 1261, OrbPairReactId: 3086

NumPos: 1, numNeg: 2

Pos data
C[C@@H](CC[C@@H:20](C)[Br:21])[O-:10]

OrbPairId : 10501, Prediction : 143.000000

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

OrbPairId : 6467541, Prediction : 144.300000
C[C@@H](CC[C@@H](C)Br)[O-:10].C[C@@H](CC[C@@H:20](C)[Br:21])[O-]

OrbPairId : 6467316, Prediction : 143.900000

TestCase: 826, OrbPairReactId: 2528

NumPos: 1, numNeg: 1

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

OrbPairId : 9565, Prediction : 1343.700000

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

OrbPairId : 3626642, Prediction : 1344.900000

TestCase: 308, OrbPairReactId: 1505

NumPos: 1, numNeg: 3

Pos data
CC[CH:20]=[N+:21](C)C.CC[OH:10]

OrbPairId : 8315, Prediction : 703.900000

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

OrbPairId : 75121, Prediction : 704.700000
CCC=[N+:21]([CH3:20])C.CC[OH:10]

OrbPairId : 74718, Prediction : 704.700000
[H:20][CH:21](C)[CH:22]=[N+:23](C)C.CC[OH:10]

OrbPairId : 73449, Prediction : 704.700000

TestCase: 600, OrbPairReactId: 2149

NumPos: 1, numNeg: 1

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.[OH2:10]

OrbPairId : 9112, Prediction : 789.400000

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.[OH2:10]

OrbPairId : 2801684, Prediction : 791.000000

TestCase: 568, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

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

OrbPairId : 8903, Prediction : 120.500000

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

OrbPairId : 1434274, Prediction : 120.500000

TestCase: 383, OrbPairReactId: 1616

NumPos: 1, numNeg: 1

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

OrbPairId : 8443, Prediction : 116.000000

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

OrbPairId : 244806, Prediction : 117.000000

TestCase: 1569, OrbPairReactId: 3344

NumPos: 1, numNeg: 1

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

OrbPairId : 11048, Prediction : 1429.500000

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

OrbPairId : 8009865, Prediction : 1429.500000

TestCase: 328, OrbPairReactId: 1538

NumPos: 1, numNeg: 1

Pos data
[H:10][CH:11]([CH+:20]C)O

OrbPairId : 8349, Prediction : 260.500000

Neg data
C[CH+:20][CH2:11][OH:10]

OrbPairId : 56806, Prediction : 262.000000

TestCase: 1618, OrbPairReactId: 3302

NumPos: 2, numNeg: 5

Pos data
C[CH+:20]C.c1[cH:11][cH:10]c2cc(ccc2c1)C#N

OrbPairId : 10979, Prediction : 533.500000
C[CH+:20]C.[cH:11]1ccc2cc(ccc2[cH:10]1)C#N

OrbPairId : 10978, Prediction : 535.200000

Neg data
C[CH+:20]C.[cH:10]1ccc2cc(ccc2[cH:11]1)C#N

OrbPairId : 8214754, Prediction : 539.300000
C[CH+:20]C.c1[cH:10][cH:11]c2cc(ccc2c1)C#N

OrbPairId : 8812726, Prediction : 538.300000
C[CH+:20]C.c1ccc2cc([cH:10][cH:11]c2c1)C#N

OrbPairId : 9208167, Prediction : 537.100000
C[CH+:20]C.c1ccc2[cH:10][c:11](ccc2c1)C#N

OrbPairId : 8939197, Prediction : 536.800000
C[CH+:20]C.c1ccc2[cH:13][c:12](ccc2c1)[C:11]#[N:10]

OrbPairId : 9072404, Prediction : 537.500000

TestCase: 899, OrbPairReactId: 2672

NumPos: 1, numNeg: 1

Pos data
CCO[C:20]1(C=C[N-:12][CH:11]=[CH:10]1)[Cl:21]

OrbPairId : 9746, Prediction : 779.500000

Neg data
CCO[C:20]1([CH:10]=[CH:11][N-:12]C=C1)[Cl:21]

OrbPairId : 3883030, Prediction : 779.500000

TestCase: 674, OrbPairReactId: 2243

NumPos: 1, numNeg: 3

Pos data
CCN(CC)C(=CCC[C:20](C)([NH+:21]1CCCC1)[OH:10])[O-]

OrbPairId : 9226, Prediction : 2489.100000

Neg data
[H:20][O:21][C:22](C)(CCC=C(N(CC)CC)[O-])[NH+:23]1CCCC1.CCN(CC)C(=CCCC(C)([NH+]1CCCC1)O)[O-:10]

OrbPairId : 4423127, Prediction : 2490.200000
[H:20][N+:21]1(CCCC1)C(C)(CCC=C(N(CC)CC)[O-])O.CCN(CC)C(=CCCC(C)([NH+]1CCCC1)O)[O-:10]

OrbPairId : 4440599, Prediction : 2491.900000
[H:20][O:21][C:22](C)(CCC=C(N(CC)CC)[O-])[NH+:23]1CCCC1.CCN(CC)[C:11](=[CH:10]CCC(C)([NH+]1CCCC1)O)[O-:12]

OrbPairId : 4462450, Prediction : 2489.400000

TestCase: 354, OrbPairReactId: 1547

NumPos: 1, numNeg: 2

Pos data
C[CH+:20]C.c1ccc(cc1)[OH:10]

OrbPairId : 8359, Prediction : 390.500000

Neg data
C[CH+:20]C.c1c[cH:10][c:11](cc1)O

OrbPairId : 287794, Prediction : 390.600000
C[CH+:20]C.[cH:10]1[cH:11][cH:12][c:13](cc1)O

OrbPairId : 303640, Prediction : 391.500000

TestCase: 1290, OrbPairReactId: 3117

NumPos: 1, numNeg: 1

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

OrbPairId : 10544, Prediction : 19.400000

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

OrbPairId : 6399596, Prediction : 19.600000

TestCase: 1575, OrbPairReactId: 3858

NumPos: 1, numNeg: 1

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

OrbPairId : 10793, Prediction : 417.500000

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

OrbPairId : 7804010, Prediction : 417.500000

TestCase: 368, OrbPairReactId: 1600

NumPos: 1, numNeg: 1

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

OrbPairId : 8425, Prediction : 116.100000

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

OrbPairId : 157062, Prediction : 116.900000

TestCase: 1781, OrbPairReactId: 3596

NumPos: 1, numNeg: 3

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

OrbPairId : 11403, Prediction : 52.800000

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

OrbPairId : 10649111, Prediction : 54.700000
[H:20][CH:21]([C:22]#[N:23])[N+](=O)[O-].[OH-:10]

OrbPairId : 10616152, Prediction : 56.000000
C([C:20]#[N:21])[N+](=O)[O-].[OH-:10]

OrbPairId : 10616073, Prediction : 54.200000

TestCase: 1271, OrbPairReactId: 4042

NumPos: 1, numNeg: 1

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

OrbPairId : 10515, Prediction : 224.700000

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

OrbPairId : 6329335, Prediction : 226.000000

TestCase: 284, OrbPairReactId: 1439

NumPos: 1, numNeg: 3

Pos data
[H:20][Br:21].C([CH:10]=[CH:11][OH:12])Br

OrbPairId : 8235, Prediction : 653.300000

Neg data
[H:20][Br:21].C([CH:11]=[CH:10]O)Br

OrbPairId : 58942, Prediction : 655.100000
[H:20][Br:21].C(C=C[OH:10])Br

OrbPairId : 95136, Prediction : 655.700000
[H:20][Br:21].C([CH:10]=[CH:11]O)Br

OrbPairId : 47886, Prediction : 653.900000

TestCase: 690, OrbPairReactId: 2272

NumPos: 2, numNeg: 8

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

OrbPairId : 9260, Prediction : 725.100000
[Li:11][CH2:10]/[CH:20]=[CH:21]/C

OrbPairId : 9261, Prediction : 720.400000

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

OrbPairId : 2157256, Prediction : 724.800000
[Li:11][CH2:10]/C=C/C.[CH2:20]1C[O:21]1

OrbPairId : 2155948, Prediction : 725.700000
[Li:13][CH2:12]/[CH:11]=[CH:10]/C.C1[CH2:20][O:21]1

OrbPairId : 2161479, Prediction : 727.700000
[Li:13][CH2:12]/[CH:11]=[CH:10]/C.[CH2:20]1C[O:21]1

OrbPairId : 2160845, Prediction : 728.900000
[H:20][CH:21]1CO1.[Li:13][CH2:12]/[CH:11]=[CH:10]/C

OrbPairId : 2162312, Prediction : 725.000000
[H:20][CH:21]([Li])/[CH:22]=[CH:23]/C.[Li:13][CH2:12]/[CH:11]=[CH:10]/C

OrbPairId : 2158548, Prediction : 721.500000
[Li:13][CH2:12]/[CH:11]=[CH:10]/C.[Li]C/[CH:20]=[CH:21]/C

OrbPairId : 2158410, Prediction : 727.700000
[H:20][CH2:21]/[CH:22]=[CH:23]/C[Li].[Li:13][CH2:12]/[CH:11]=[CH:10]/C

OrbPairId : 2159108, Prediction : 725.000000

TestCase: 1062, OrbPairReactId: 2955

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][C:22](C)(CC)[N+:23](C)(C)C.[OH-:10]

OrbPairId : 10097, Prediction : 107.400000

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

OrbPairId : 4779937, Prediction : 107.600000

TestCase: 1752, OrbPairReactId: 3490

NumPos: 2, numNeg: 1

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

OrbPairId : 11262, Prediction : 1011.300000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10]

OrbPairId : 11264, Prediction : 1012.200000

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

OrbPairId : 11955039, Prediction : 1012.500000

TestCase: 1115, OrbPairReactId: 3906

NumPos: 1, numNeg: 2

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

OrbPairId : 10261, Prediction : 442.800000

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

OrbPairId : 5336409, Prediction : 445.000000
[H:20][CH:21](CC(=O)C)[CH:22]=[O:23].C[O-:10]

OrbPairId : 5338070, Prediction : 444.000000

TestCase: 918, OrbPairReactId: 2742

NumPos: 1, numNeg: 4

Pos data
[H:20][OH2+:21].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]

OrbPairId : 9832, Prediction : 2564.800000

Neg data
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)CC(C)(c2ccc(cc2)I)[O-].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]

OrbPairId : 7900434, Prediction : 2566.900000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)CC(C)(c2ccc(cc2)I)[O-].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]

OrbPairId : 7901335, Prediction : 2566.900000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(CC(=O)c2ccc(cc2)I)[O-].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]

OrbPairId : 7916874, Prediction : 2565.700000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(CC(=O)c2ccc(cc2)I)[O-].CC(CC(=O)c1ccc(cc1)I)(c2ccc(cc2)I)[O-:10]

OrbPairId : 7917865, Prediction : 2565.700000

TestCase: 1643, OrbPairReactId: 3334

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 : 11030, Prediction : 4710.500000

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

OrbPairId : 9504680, Prediction : 4710.500000

TestCase: 840, OrbPairReactId: 1726

NumPos: 1, numNeg: 1

Pos data
CC[NH2:10].[CH2:20]=[CH:21][CH:22]=[O:23]

OrbPairId : 9610, Prediction : 152.000000

Neg data
CC[NH2:10].C=C[CH:20]=[O:21]

OrbPairId : 3308100, Prediction : 153.000000

TestCase: 918, OrbPairReactId: 4012

NumPos: 1, numNeg: 5

Pos data
[H:20][CH:21]([C:22](=[O:23])c1ccc(cc1)I)C(C)(c2ccc(cc2)I)O.CC[O-:10]

OrbPairId : 9830, Prediction : 3758.200000

Neg data
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)CC(C)(c2ccc(cc2)I)O.CC[O-:10]

OrbPairId : 3882646, Prediction : 3762.300000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)CC(C)(c2ccc(cc2)I)O.CC[O-:10]

OrbPairId : 3882988, Prediction : 3762.300000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(CC(=O)c2ccc(cc2)I)O.CC[O-:10]

OrbPairId : 3888663, Prediction : 3762.700000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(CC(=O)c2ccc(cc2)I)O.CC[O-:10]

OrbPairId : 3889002, Prediction : 3762.700000
[H:20][O:21]C(C)(CC(=O)c1ccc(cc1)I)c2ccc(cc2)I.CC[O-:10]

OrbPairId : 3892635, Prediction : 3760.000000

TestCase: 1141, OrbPairReactId: 3974

NumPos: 1, numNeg: 1

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

OrbPairId : 10289, Prediction : 281.900000

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

OrbPairId : 5511859, Prediction : 282.900000

TestCase: 1618, OrbPairReactId: 3303

NumPos: 1, numNeg: 1

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

OrbPairId : 10980, Prediction : 2435.500000

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

OrbPairId : 8105338, Prediction : 2435.500000

TestCase: 1669, OrbPairReactId: 3397

NumPos: 2, numNeg: 9

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

OrbPairId : 11119, Prediction : 571.000000
C[CH+:20]C.C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2

OrbPairId : 11118, Prediction : 562.300000

Neg data
C[CH+:20]C.Cc1cc[cH:10][c:11]2c1cccc2

OrbPairId : 9890112, Prediction : 569.400000
C[CH+:20]C.Cc1[cH:11][cH:10]cc2c1cccc2

OrbPairId : 10027677, Prediction : 565.200000
C[CH+:20]C.Cc1[cH:10][cH:11]cc2c1cccc2

OrbPairId : 10121804, Prediction : 562.600000
C[CH+:20]C.C[c:11]1cccc2[c:10]1cccc2

OrbPairId : 9105440, Prediction : 562.600000
C[CH+:20]C.C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2

OrbPairId : 9146754, Prediction : 564.500000
C[CH+:20]C.Cc1cccc2c1[cH:10][cH:11]cc2

OrbPairId : 9272295, Prediction : 565.400000
C[CH+:20]C.Cc1cccc2c1cc[cH:10][cH:11]2

OrbPairId : 9512796, Prediction : 567.800000
C[CH+:20]C.Cc1cccc2c1cc[cH:11][cH:10]2

OrbPairId : 9612800, Prediction : 564.100000
C[CH+:20]C.Cc1cccc2c1[cH:11][cH:10]cc2

OrbPairId : 9368204, Prediction : 568.800000

TestCase: 1505, OrbPairReactId: 3214

NumPos: 1, numNeg: 5

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

OrbPairId : 10701, Prediction : 1186.800000

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

OrbPairId : 7513840, Prediction : 1189.800000
C[C+:20]=O.CC(C)(C)c1c[cH:11][cH:10]cc1

OrbPairId : 7582127, Prediction : 1188.800000
C[C+:20]=O.CC(C)(C)[c:11]1[cH:10]cccc1

OrbPairId : 7415517, Prediction : 1190.700000
C[C+:20]=O.CC(C)(C)c1c[cH:13][cH:12][cH:11][cH:10]1

OrbPairId : 7598199, Prediction : 1186.800000
C[C+:20]=O.CC(C)(C)c1ccc[cH:11][cH:10]1

OrbPairId : 7753288, Prediction : 1187.800000

TestCase: 764, OrbPairReactId: 3359

NumPos: 1, numNeg: 1

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

OrbPairId : 9475, Prediction : 25.400000

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

OrbPairId : 2857373, Prediction : 25.600000

TestCase: 554, OrbPairReactId: 1901

NumPos: 1, numNeg: 1

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

OrbPairId : 8887, Prediction : 310.000000

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

OrbPairId : 1280965, Prediction : 310.100000

TestCase: 899, OrbPairReactId: 3460

NumPos: 1, numNeg: 1

Pos data
CC[O-:10].c1c[n:23][cH:22][cH:21][c:20]1Cl

OrbPairId : 9747, Prediction : 612.400000

Neg data
CC[O-:10].c1c[n:23][cH:22][cH:21][c:20]1Cl

OrbPairId : 3894680, Prediction : 612.400000

TestCase: 308, OrbPairReactId: 1507

NumPos: 1, numNeg: 2

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

OrbPairId : 8317, Prediction : 1180.500000

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

OrbPairId : 206680, Prediction : 1181.200000
[H:20][CH:21](C)[CH:22]=[N+:23](C)C.C[CH:10]=[CH:11][N:12](C)C

OrbPairId : 218216, Prediction : 1181.200000

TestCase: 853, OrbPairReactId: 3967

NumPos: 1, numNeg: 1

Pos data
[C-:10]#N.C(C[CH2:20][Br:21])CBr

OrbPairId : 9644, Prediction : 75.100000

Neg data
[C-:10]#N.C(CCBr)[CH2:20][Br:21]

OrbPairId : 3426978, Prediction : 75.100000

TestCase: 1569, OrbPairReactId: 3349

NumPos: 1, numNeg: 1

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

OrbPairId : 11053, Prediction : 958.500000

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

OrbPairId : 7970298, Prediction : 958.500000

TestCase: 651, OrbPairReactId: 2209

NumPos: 1, numNeg: 1

Pos data
[H:20][O:21][C:1](=[CH:3]C(=O)OC)Cc1ccccc1.[NH2-:10]

OrbPairId : 9180, Prediction : 87.400000

Neg data
[H:20][O:21]C(=CC(=O)OC)Cc1ccccc1.[NH2-:10]

OrbPairId : 1890235, Prediction : 87.400000

TestCase: 1948, OrbPairReactId: 3802

NumPos: 1, numNeg: 23

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

OrbPairId : 11765, Prediction : 72.500000

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

OrbPairId : 11994634, Prediction : 72.500000
[cH:10]1[cH:11][cH:12][cH:13]cc1.[N+:20](=[O:21])=O

OrbPairId : 11994543, Prediction : 72.500000
[cH:11]1[cH:10]cc[cH:13][cH:12]1.[N+:20](=O)=[O:21]

OrbPairId : 12094192, Prediction : 72.500000
[cH:11]1[cH:10]cc[cH:13][cH:12]1.[N+:20](=[O:21])=O

OrbPairId : 12094101, Prediction : 72.500000
[cH:12]1[cH:13]cc[cH:10][cH:11]1.[N+:20](=O)=[O:21]

OrbPairId : 12132086, Prediction : 72.500000
[cH:12]1[cH:13]cc[cH:10][cH:11]1.[N+:20](=[O:21])=O

OrbPairId : 12132012, Prediction : 72.500000
[cH:13]1[cH:12][cH:11][cH:10]cc1.[N+:20](=O)=[O:21]

OrbPairId : 12156393, Prediction : 72.500000
[cH:13]1[cH:12][cH:11][cH:10]cc1.[N+:20](=[O:21])=O

OrbPairId : 12156322, Prediction : 72.500000
c1c[cH:10][cH:11][cH:12][cH:13]1.[N+:20](=O)=[O:21]

OrbPairId : 12067454, Prediction : 72.500000
c1c[cH:10][cH:11][cH:12][cH:13]1.[N+:20](=[O:21])=O

OrbPairId : 12067376, Prediction : 72.500000
c1c[cH:13][cH:12][cH:11][cH:10]1.[N+:20](=O)=[O:21]

OrbPairId : 12025543, Prediction : 72.500000
c1c[cH:13][cH:12][cH:11][cH:10]1.[N+:20](=[O:21])=O

OrbPairId : 12025449, Prediction : 72.500000
[cH:10]1[cH:11]cccc1.[N+:20](=O)=[O:21]

OrbPairId : 12125799, Prediction : 72.500000
[cH:10]1[cH:11]cccc1.[N+:20](=[O:21])=O

OrbPairId : 12125734, Prediction : 72.500000
[cH:11]1[cH:10]cccc1.[N+:20](=O)=[O:21]

OrbPairId : 12150397, Prediction : 72.500000
[cH:11]1[cH:10]cccc1.[N+:20](=[O:21])=O

OrbPairId : 12150327, Prediction : 72.500000
c1c[cH:10][cH:11]cc1.[N+:20](=O)=[O:21]

OrbPairId : 11987204, Prediction : 72.500000
c1c[cH:10][cH:11]cc1.[N+:20](=[O:21])=O

OrbPairId : 11987123, Prediction : 72.500000
c1c[cH:11][cH:10]cc1.[N+:20](=O)=[O:21]

OrbPairId : 12018194, Prediction : 72.500000
c1c[cH:11][cH:10]cc1.[N+:20](=[O:21])=O

OrbPairId : 12018110, Prediction : 72.500000
c1ccc[cH:10][cH:11]1.[N+:20](=O)=[O:21]

OrbPairId : 12060795, Prediction : 72.500000
c1ccc[cH:10][cH:11]1.[N+:20](=[O:21])=O

OrbPairId : 12060718, Prediction : 72.500000
c1ccc[cH:11][cH:10]1.[N+:20](=[O:21])=O

OrbPairId : 12087283, Prediction : 72.500000

TestCase: 1077, OrbPairReactId: 3461

NumPos: 1, numNeg: 1

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

OrbPairId : 10159, Prediction : 1427.500000

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

OrbPairId : 7342877, Prediction : 1427.500000

TestCase: 722, OrbPairReactId: 2359

NumPos: 1, numNeg: 3

Pos data
CCNC(=CCC[C:20](C)([NH+:21]1CCCC1)[OH:10])[O-]

OrbPairId : 9358, Prediction : 2616.100000

Neg data
[H:20][O:21][C:22](C)(CCC=C(NCC)[O-])[NH+:23]1CCCC1.CCNC(=CCCC(C)([NH+]1CCCC1)O)[O-:10]

OrbPairId : 4240738, Prediction : 2617.200000
[H:20][N+:21]1(CCCC1)C(C)(CCC=C(NCC)[O-])O.CCNC(=CCCC(C)([NH+]1CCCC1)O)[O-:10]

OrbPairId : 4256983, Prediction : 2618.900000
[H:20][O:21][C:22](C)(CCC=C(NCC)[O-])[NH+:23]1CCCC1.CCN[C:11](=[CH:10]CCC(C)([NH+]1CCCC1)O)[O-:12]

OrbPairId : 4276186, Prediction : 2616.400000

TestCase: 941, OrbPairReactId: 4030

NumPos: 1, numNeg: 4

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

OrbPairId : 9803, Prediction : 201.300000

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

OrbPairId : 4313063, Prediction : 203.100000
[H:20][CH:21](CC(=O)OC(=O)C)[C:22](=[O:23])Cl.C[O-:10]

OrbPairId : 4314946, Prediction : 204.100000
CC(=O)O[C:20](=[O:21])CCC(=O)Cl.C[O-:10]

OrbPairId : 4312948, Prediction : 202.100000
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.C[O-:10]

OrbPairId : 4311940, Prediction : 203.900000

TestCase: 840, OrbPairReactId: 2571

NumPos: 1, numNeg: 1

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

OrbPairId : 9612, Prediction : 468.700000

Neg data
[H:20][OH:21].CC[NH2+]C[CH:10]=[CH:11][O-:12]

OrbPairId : 3435883, Prediction : 469.700000

TestCase: 616, OrbPairReactId: 2102

NumPos: 1, numNeg: 1

Pos data
C1=C[N-:12][CH:11]=[CH:10][C:20]1(N)[Cl:21]

OrbPairId : 9049, Prediction : 971.500000

Neg data
[CH:10]1=[CH:11][N-:12]C=C[C:20]1(N)[Cl:21]

OrbPairId : 1881449, Prediction : 971.500000

TestCase: 826, OrbPairReactId: 1610

NumPos: 1, numNeg: 1

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

OrbPairId : 9564, Prediction : 690.500000

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

OrbPairId : 3487270, Prediction : 691.300000

TestCase: 1569, OrbPairReactId: 3346

NumPos: 1, numNeg: 1

Pos data
C[C:20]([NH2+:21]CC(=O)O)(O)[OH:10]

OrbPairId : 11050, Prediction : 719.500000

Neg data
C[C:20]([NH2+:21]CC(=O)O)([OH:10])O

OrbPairId : 7728884, Prediction : 719.500000

TestCase: 462, OrbPairReactId: 1741

NumPos: 2, numNeg: 1

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

OrbPairId : 8598, Prediction : 1461.700000
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10]

OrbPairId : 8597, Prediction : 1460.200000

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

OrbPairId : 602741, Prediction : 1460.500000

TestCase: 1618, OrbPairReactId: 3304

NumPos: 1, numNeg: 1

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

OrbPairId : 10981, Prediction : 2236.500000

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

OrbPairId : 8113510, Prediction : 2236.500000

TestCase: 918, OrbPairReactId: 2735

NumPos: 1, numNeg: 4

Pos data
C[C:20](=[O:21])c1ccc(cc1)I.[CH2:10]=[C:11](c1ccc(cc1)I)[O-:12]

OrbPairId : 9823, Prediction : 2856.300000

Neg data
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)C.C=C(c1ccc(cc1)I)[O-:10]

OrbPairId : 4648584, Prediction : 2862.300000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)C.C=C(c1ccc(cc1)I)[O-:10]

OrbPairId : 4648866, Prediction : 2862.300000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=C)[O-].C=C(c1ccc(cc1)I)[O-:10]

OrbPairId : 4638996, Prediction : 2862.700000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=C)[O-].C=C(c1ccc(cc1)I)[O-:10]

OrbPairId : 4639540, Prediction : 2862.700000

TestCase: 516, OrbPairReactId: 1873

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C([C+:22]1NC(=O)CC)Br)Br)Br.[Br-:10]

OrbPairId : 8756, Prediction : 457.500000

Neg data
[H:20][C:21]1(C=C(C=C([C+:22]1NC(=O)CC)Br)Br)Br.[Br-:10]

OrbPairId : 821029, Prediction : 457.500000

TestCase: 560, OrbPairReactId: 1901

NumPos: 1, numNeg: 2

Pos data
[CH2:20]=[CH:21][C:22](=[OH+:23])O.[OH2:10]

OrbPairId : 8811, Prediction : 309.900000

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

OrbPairId : 1392125, Prediction : 310.000000
C=C[C:20](=[OH+:21])O.[OH2:10]

OrbPairId : 1391009, Prediction : 310.100000

TestCase: 656, OrbPairReactId: 2215

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][C:22](C)(Br)[Br:23].[NH2-:10]

OrbPairId : 9187, Prediction : 37.300000

Neg data
[H:20][CH2:21][C:22](C)([Br:23])Br.[NH2-:10]

OrbPairId : 1936676, Prediction : 37.300000
C[C:20](C)(Br)[Br:21].[NH2-:10]

OrbPairId : 1936817, Prediction : 37.700000
C[C:20](C)([Br:21])Br.[NH2-:10]

OrbPairId : 1936573, Prediction : 37.700000

TestCase: 1860, OrbPairReactId: 3755

NumPos: 1, numNeg: 4

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

OrbPairId : 11682, Prediction : 515.800000

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

OrbPairId : 11560227, Prediction : 519.000000
[H:20][O:21]C(C)CC#N.[OH-:10]

OrbPairId : 11560435, Prediction : 520.000000
CC(C[C:20]#[N:21])O.[OH-:10]

OrbPairId : 11560201, Prediction : 516.800000
[H:20][C:21](C)(CC#N)O.[OH-:10]

OrbPairId : 11560396, Prediction : 517.300000

TestCase: 308, OrbPairReactId: 1506

NumPos: 1, numNeg: 1

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

OrbPairId : 8316, Prediction : 204.000000

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

OrbPairId : 74893, Prediction : 204.700000

TestCase: 328, OrbPairReactId: 3828

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]O.C=CC[O-:10]

OrbPairId : 8341, Prediction : 355.900000

Neg data
CC[CH+:20]O.[CH2:10]=[CH:11]C[O-]

OrbPairId : 25277, Prediction : 356.800000

TestCase: 516, OrbPairReactId: 1878

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1NC(=O)CC)Br)Br.[Br-:10]

OrbPairId : 8763, Prediction : 731.500000

Neg data
[H:20][C:21]1(C=C(C=C[C+:22]1NC(=O)CC)Br)Br.[Br-:10]

OrbPairId : 2166791, Prediction : 731.500000

TestCase: 747, OrbPairReactId: 2396

NumPos: 1, numNeg: 1

Pos data
[CH2:10]=[CH:11][N:12]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]

OrbPairId : 9409, Prediction : 955.000000

Neg data
C=C[N:10]1CCCCC1.c1ccc(cc1)[CH2:20][Br:21]

OrbPairId : 3108138, Prediction : 956.000000

TestCase: 918, OrbPairReactId: 2739

NumPos: 1, numNeg: 4

Pos data
C[C:20]([CH:10]=[C:11](c1ccc(cc1)I)[O-:12])(c2ccc(cc2)I)[OH:21]

OrbPairId : 9827, Prediction : 3396.200000

Neg data
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=CC(C)(c2ccc(cc2)I)O)[O-].CC(C=C(c1ccc(cc1)I)[O-:10])(c2ccc(cc2)I)O

OrbPairId : 6349084, Prediction : 3399.100000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=CC(C)(c2ccc(cc2)I)O)[O-].CC(C=C(c1ccc(cc1)I)[O-:10])(c2ccc(cc2)I)O

OrbPairId : 6349897, Prediction : 3399.100000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(C=C(c2ccc(cc2)I)[O-])O.CC(C=C(c1ccc(cc1)I)[O-:10])(c2ccc(cc2)I)O

OrbPairId : 6363854, Prediction : 3399.500000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(C)(C=C(c2ccc(cc2)I)[O-])O.CC(C=C(c1ccc(cc1)I)[O-:10])(c2ccc(cc2)I)O

OrbPairId : 6364571, Prediction : 3399.500000

TestCase: 560, OrbPairReactId: 1926

NumPos: 1, numNeg: 2

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

OrbPairId : 8815, Prediction : 283.100000

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

OrbPairId : 1365462, Prediction : 284.900000
[H:20][OH2+:21].C=C[C:11](=[O:10])[OH:12]

OrbPairId : 1369173, Prediction : 283.400000

TestCase: 785, OrbPairReactId: 3929

NumPos: 1, numNeg: 1

Pos data
CO[C:22](=[O:23])[CH:21]=[CH2:20].[C-:10]#N

OrbPairId : 9499, Prediction : 62.700000

Neg data
CO[C:20](=[O:21])C=C.[C-:10]#N

OrbPairId : 3011901, Prediction : 64.000000

TestCase: 1588, OrbPairReactId: 1911

NumPos: 1, numNeg: 1

Pos data
C[C:20]([NH3+:21])(O)[OH:10]

OrbPairId : 10815, Prediction : 97.500000

Neg data
C[C:20]([NH3+:21])([OH:10])O

OrbPairId : 7923990, Prediction : 97.500000

TestCase: 1569, OrbPairReactId: 3341

NumPos: 1, numNeg: 2

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

OrbPairId : 11044, Prediction : 1023.600000

Neg data
CCOC(=O)C([C:20]([OH2+:21])(O)[O:10]CC)NC(=O)C

OrbPairId : 8316858, Prediction : 1023.800000
CCOC(=O)C([C:20]([OH2+:21])([OH:10])OCC)NC(=O)C

OrbPairId : 8254557, Prediction : 1024.600000

TestCase: 1569, OrbPairReactId: 4055

NumPos: 1, numNeg: 3

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

OrbPairId : 11045, Prediction : 815.000000

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

OrbPairId : 8010254, Prediction : 815.000000
[H:20][OH2+:21].CCOC(CNC(=O)C)([OH:10])O

OrbPairId : 7975209, Prediction : 815.000000
[H:20][OH2+:21].CCOC(C[NH:10]C(=O)C)(O)O

OrbPairId : 7819474, Prediction : 817.000000

TestCase: 1526, OrbPairReactId: 1667

NumPos: 1, numNeg: 5

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

OrbPairId : 10746, Prediction : 1225.100000

Neg data
C[CH+:20]C.CC(C)(C)c1c[cH:10][cH:11]cc1

OrbPairId : 7671447, Prediction : 1228.800000
C[CH+:20]C.CC(C)(C)c1c[cH:11][cH:10]cc1

OrbPairId : 7741900, Prediction : 1227.800000
C[CH+:20]C.C[C:13](C)(C)[c:12]1ccc[cH:10][cH:11]1

OrbPairId : 7506588, Prediction : 1225.800000
C[CH+:20]C.CC(C)(C)[c:11]1[cH:10]cccc1

OrbPairId : 7570226, Prediction : 1230.000000
C[CH+:20]C.CC(C)(C)c1ccc[cH:11][cH:10]1

OrbPairId : 7915816, Prediction : 1226.500000

TestCase: 1368, OrbPairReactId: 1810

NumPos: 1, numNeg: 1

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

OrbPairId : 10597, Prediction : 109.500000

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

OrbPairId : 6798040, Prediction : 109.500000

TestCase: 499, OrbPairReactId: 1806

NumPos: 1, numNeg: 3

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

OrbPairId : 8674, Prediction : 673.800000

Neg data
c1c[cH:10][c:11]([cH:12][cH:13]1)C2C[Br+]2.c1ccc(cc1)C2[CH2:20][Br+:21]2

OrbPairId : 1344786, Prediction : 675.100000
[cH:10]1[cH:11]cc(cc1)[CH:20]2C[Br+:21]2

OrbPairId : 1146722, Prediction : 677.300000
c1ccc([cH:10][cH:11]1)C2[CH2:20][Br+:21]2

OrbPairId : 1327263, Prediction : 675.600000

TestCase: 537, OrbPairReactId: 1911

NumPos: 1, numNeg: 1

Pos data
C[C:20]([NH3+:21])(O)[OH:10]

OrbPairId : 8799, Prediction : 167.500000

Neg data
C[C:20]([NH3+:21])([OH:10])O

OrbPairId : 1150878, Prediction : 167.500000

TestCase: 1575, OrbPairReactId: 3855

NumPos: 1, numNeg: 1

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

OrbPairId : 10801, Prediction : 138.500000

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

OrbPairId : 7826517, Prediction : 138.500000

TestCase: 613, OrbPairReactId: 2158

NumPos: 1, numNeg: 2

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

OrbPairId : 9121, Prediction : 182.000000

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

OrbPairId : 1763650, Prediction : 182.700000
C[C:20](=C)[Br:21]

OrbPairId : 1758426, Prediction : 184.000000

TestCase: 554, OrbPairReactId: 1980

NumPos: 1, numNeg: 5

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

OrbPairId : 8889, Prediction : 697.300000

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

OrbPairId : 1375559, Prediction : 701.100000
C[C:20]([OH:21])(O)[O:10]C(=O)C=C

OrbPairId : 1374826, Prediction : 701.100000
C[C:20]([OH:10])(O)[O:21]C(=O)C=C

OrbPairId : 1318188, Prediction : 697.300000
C[C:20]([OH:10])([OH:21])OC(=O)C=C

OrbPairId : 1317598, Prediction : 699.500000
C[C:20]([OH:21])([OH:10])OC(=O)C=C

OrbPairId : 1340312, Prediction : 699.500000

TestCase: 1664, OrbPairReactId: 3370

NumPos: 1, numNeg: 1

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

OrbPairId : 11081, Prediction : 220.100000

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

OrbPairId : 8852433, Prediction : 220.900000

TestCase: 516, OrbPairReactId: 1879

NumPos: 2, numNeg: 2

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

OrbPairId : 8764, Prediction : 969.900000
CCC(=O)N[c:11]1[cH:10]cccc1.[Br:20][Br:21]

OrbPairId : 8765, Prediction : 969.100000

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

OrbPairId : 1586506, Prediction : 969.900000
CCC(=O)N[c:11]1[cH:10]cccc1.[Br:21][Br:20]

OrbPairId : 1562770, Prediction : 969.100000

TestCase: 894, OrbPairReactId: 3996

NumPos: 1, numNeg: 1

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

OrbPairId : 9729, Prediction : 494.900000

Neg data
CC[O-:10].C[C@H:20](Cc1ccc(c(c1)F)[N+](=O)[O-])[Br:21]

OrbPairId : 4955744, Prediction : 495.500000

TestCase: 568, OrbPairReactId: 1544

NumPos: 1, numNeg: 1

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

OrbPairId : 8901, Prediction : 387.500000

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

OrbPairId : 1512674, Prediction : 387.500000

TestCase: 1895, OrbPairReactId: 3775

NumPos: 2, numNeg: 1

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

OrbPairId : 11718, Prediction : 798.800000
C1CC[C@@H:20]([C@@H](C1)Br)[Br:21].[OH-:10]

OrbPairId : 11717, Prediction : 799.500000

Neg data
C1CC[C@@H]([C@@H:20](C1)[Br:21])Br.[OH-:10]

OrbPairId : 11756752, Prediction : 799.500000

TestCase: 1241, OrbPairReactId: 3468

NumPos: 1, numNeg: 1

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

OrbPairId : 10467, Prediction : 357.500000

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

OrbPairId : 6198434, Prediction : 357.500000

TestCase: 1737, OrbPairReactId: 3440

NumPos: 1, numNeg: 1

Pos data
[H:20][CH2:21][CH:22]=[O:23].CC[O-:10]

OrbPairId : 11363, Prediction : 74.400000

Neg data
CC[O-:10].C[CH:20]=[O:21]

OrbPairId : 9891500, Prediction : 74.600000

TestCase: 554, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

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

OrbPairId : 8886, Prediction : 120.500000

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

OrbPairId : 1281631, Prediction : 120.500000

TestCase: 1276, OrbPairReactId: 3105

NumPos: 2, numNeg: 1

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

OrbPairId : 10530, Prediction : 172.500000
[H-:10].[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C

OrbPairId : 10531, Prediction : 173.500000

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

OrbPairId : 7092268, Prediction : 173.000000

TestCase: 1569, OrbPairReactId: 4056

NumPos: 1, numNeg: 3

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

OrbPairId : 11046, Prediction : 1301.000000

Neg data
[H:20][OH2+:21].CCOC(=O)C(C(O)(O)OCC)[NH:10]C(=O)C

OrbPairId : 8571208, Prediction : 1303.000000
[H:20][OH2+:21].CCOC(=O)C(C(O)([OH:10])OCC)NC(=O)C

OrbPairId : 8281209, Prediction : 1301.000000
[H:20][OH2+:21].CCOC(=O)C(C([OH:10])(O)OCC)NC(=O)C

OrbPairId : 8224131, Prediction : 1301.000000

TestCase: 914, OrbPairReactId: 4007

NumPos: 1, numNeg: 1

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

OrbPairId : 9767, Prediction : 163.000000

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

OrbPairId : 3719482, Prediction : 163.400000

TestCase: 537, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

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

OrbPairId : 8800, Prediction : 120.500000

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

OrbPairId : 1152658, Prediction : 120.500000

TestCase: 458, OrbPairReactId: 1511

NumPos: 1, numNeg: 1

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

OrbPairId : 8584, Prediction : 617.100000

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

OrbPairId : 571729, Prediction : 617.900000

TestCase: 516, OrbPairReactId: 1876

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1NC(=O)CC)Br.[Br-:10]

OrbPairId : 8760, Prediction : 1000.500000

Neg data
[H:20][C:21]1(C=CC=C[C+:22]1NC(=O)CC)Br.[Br-:10]

OrbPairId : 2239899, Prediction : 1000.500000

TestCase: 568, OrbPairReactId: 3839

NumPos: 1, numNeg: 2

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

OrbPairId : 8897, Prediction : 450.600000

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

OrbPairId : 1460535, Prediction : 451.200000
[H:20][OH2+:21].CCOC(C)([OH:10])O

OrbPairId : 1452458, Prediction : 451.200000

TestCase: 516, OrbPairReactId: 1881

NumPos: 1, numNeg: 1

Pos data
CCC(=O)N[c:11]1[cH:10]cc(cc1)Br.[Br:20][Br:21]

OrbPairId : 8767, Prediction : 1828.500000

Neg data
CCC(=O)N[c:11]1[cH:10]cc(cc1)Br.[Br:21][Br:20]

OrbPairId : 1495113, Prediction : 1828.500000

TestCase: 1643, OrbPairReactId: 3330

NumPos: 1, numNeg: 2

Pos data
[H:20][F:21].[CH:10]#[C:11]c1ccccc1

OrbPairId : 11024, Prediction : 485.100000

Neg data
[H:20][F:21].C#C[c:13]1[cH:12][cH:11][cH:10]cc1

OrbPairId : 8409732, Prediction : 486.900000
[H:20][F:21].C#C[c:11]1[cH:10]cccc1

OrbPairId : 8401433, Prediction : 485.100000

TestCase: 298, OrbPairReactId: 1468

NumPos: 1, numNeg: 1

Pos data
CC[CH+:20]c1ccccc1.[Br-:10]

OrbPairId : 8268, Prediction : 532.800000

Neg data
CC[CH+:20][c:11]1[cH:10]cccc1

OrbPairId : 318522, Prediction : 533.700000

TestCase: 554, OrbPairReactId: 1981

NumPos: 1, numNeg: 1

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

OrbPairId : 8890, Prediction : 744.700000

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

OrbPairId : 1488570, Prediction : 744.700000

TestCase: 1664, OrbPairReactId: 3371

NumPos: 1, numNeg: 1

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

OrbPairId : 11082, Prediction : 2040.000000

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

OrbPairId : 9514119, Prediction : 2041.000000

TestCase: 590, OrbPairReactId: 1446

NumPos: 1, numNeg: 2

Pos data
C[CH+:20][C:11](C)(C)[CH3:10]

OrbPairId : 8979, Prediction : 212.000000

Neg data
C[CH+:20][C:11](C)([CH3:10])C

OrbPairId : 1637369, Prediction : 212.000000
C[CH+:20][C:11]([CH3:10])(C)C

OrbPairId : 1625980, Prediction : 212.000000

TestCase: 1113, OrbPairReactId: 3490

NumPos: 2, numNeg: 1

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

OrbPairId : 10250, Prediction : 1011.300000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC.CC[O-:10]

OrbPairId : 10251, Prediction : 1012.200000

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

OrbPairId : 7069949, Prediction : 1012.500000

TestCase: 878, OrbPairReactId: 3989

NumPos: 1, numNeg: 3

Pos data
[CH2-:10]c1ccncc1.[CH2:20]=[O:21]

OrbPairId : 9691, Prediction : 676.700000

Neg data
[CH2-:12][c:11]1[cH:10]cncc1.[CH2-][c:22]1[cH:23]cn[cH:20][cH:21]1

OrbPairId : 3530672, Prediction : 676.800000
[CH2-:12][c:11]1[cH:10]cncc1.[CH2:20]=[O:21]

OrbPairId : 3529144, Prediction : 678.200000
[CH2-:12][c:11]1[cH:10][cH:20][n:21]cc1

OrbPairId : 3531807, Prediction : 677.000000

TestCase: 328, OrbPairReactId: 1535

NumPos: 1, numNeg: 1

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

OrbPairId : 8346, Prediction : 757.100000

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

OrbPairId : 479114, Prediction : 757.700000

TestCase: 1868, OrbPairReactId: 3598

NumPos: 1, numNeg: 1

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

OrbPairId : 11638, Prediction : 55.500000

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

OrbPairId : 11657538, Prediction : 55.500000

TestCase: 1652, OrbPairReactId: 3350

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]12[CH:5]=[CH:6]C=C[C+:22]1CCCCC2C.[F-:10]

OrbPairId : 11054, Prediction : 2465.500000

Neg data
[H:20][C:21]12C=CC=C[C+:22]1CCCCC2C.[F-:10]

OrbPairId : 8568706, Prediction : 2465.500000

TestCase: 600, OrbPairReactId: 2151

NumPos: 1, numNeg: 1

Pos data
[H:20][OH+:21]C12CCCCC1CCCN2.[OH2:10]

OrbPairId : 9113, Prediction : 1141.500000

Neg data
C1CC[C:20]2(C(C1)CCC[NH:10]2)[OH2+:21]

OrbPairId : 2470446, Prediction : 1141.500000

TestCase: 694, OrbPairReactId: 3879

NumPos: 1, numNeg: 1

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

OrbPairId : 9247, Prediction : 191.100000

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

OrbPairId : 2197010, Prediction : 191.900000

TestCase: 1158, OrbPairReactId: 3038

NumPos: 2, numNeg: 1

Pos data
[H:20][CH:21](c1ccccc1)[C+:22](C)C(C)C.CC(C)(C)[OH:10]

OrbPairId : 10346, Prediction : 2323.900000
CC(C)[C+:20](C)Cc1ccccc1.CC(C)(C)[OH:10]

OrbPairId : 10347, Prediction : 2325.800000

Neg data
[H:20][C:21](C)(C)[C+:22](C)Cc1ccccc1.CC(C)(C)[OH:10]

OrbPairId : 5774700, Prediction : 2324.600000

TestCase: 1895, OrbPairReactId: 3776

NumPos: 2, numNeg: 1

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

OrbPairId : 11720, Prediction : 798.800000
C1CC[C@H:20]([C@H](C1)Br)[Br:21].[OH-:10]

OrbPairId : 11719, Prediction : 799.500000

Neg data
C1CC[C@H]([C@H:20](C1)[Br:21])Br.[OH-:10]

OrbPairId : 12109672, Prediction : 799.500000

TestCase: 1680, OrbPairReactId: 3405

NumPos: 1, numNeg: 1

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

OrbPairId : 11133, Prediction : 85.400000

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

OrbPairId : 9124500, Prediction : 85.400000

TestCase: 1860, OrbPairReactId: 3707

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21]C#N.[OH-:10]

OrbPairId : 11684, Prediction : 64.700000

Neg data
[H:20][CH2:21][C:22]#[N:23].[OH-:10]

OrbPairId : 11556680, Prediction : 66.700000
C[C:20]#[N:21].[OH-:10]

OrbPairId : 11556633, Prediction : 66.300000

TestCase: 1763, OrbPairReactId: 3531

NumPos: 1, numNeg: 3

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

OrbPairId : 11325, Prediction : 403.600000

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

OrbPairId : 10466127, Prediction : 405.200000
CCN[C:20](=[O:21])C.CC[O-:10]

OrbPairId : 10466037, Prediction : 404.300000
[H:20][N:21](CC)C(=O)C.CC[O-:10]

OrbPairId : 10466758, Prediction : 404.900000

TestCase: 1868, OrbPairReactId: 3733

NumPos: 1, numNeg: 1

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

OrbPairId : 11635, Prediction : 330.200000

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

OrbPairId : 11646093, Prediction : 330.800000

TestCase: 583, OrbPairReactId: 2029

NumPos: 1, numNeg: 1

Pos data
[CH2:20]=[CH:21][CH:22]=[OH+:23].[OH2:10]

OrbPairId : 8953, Prediction : 161.400000

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

OrbPairId : 1581312, Prediction : 161.600000

TestCase: 1305, OrbPairReactId: 3133

NumPos: 1, numNeg: 2

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

OrbPairId : 10564, Prediction : 278.200000

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

OrbPairId : 8314647, Prediction : 279.100000
[H-:10].[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)NC

OrbPairId : 8314761, Prediction : 278.500000

TestCase: 1838, OrbPairReactId: 3700

NumPos: 1, numNeg: 1

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

OrbPairId : 11573, Prediction : 238.500000

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

OrbPairId : 11435138, Prediction : 238.500000

TestCase: 516, OrbPairReactId: 1877

NumPos: 2, numNeg: 1

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

OrbPairId : 8762, Prediction : 1391.000000
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.[Br:20][Br:21]

OrbPairId : 8761, Prediction : 1389.500000

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

OrbPairId : 1478844, Prediction : 1389.500000

TestCase: 333, OrbPairReactId: 1528

NumPos: 2, numNeg: 1

Pos data
C[CH+:20]C.c1c[cH:10][c:11](cc1)Br

OrbPairId : 8339, Prediction : 474.200000
C[CH+:20]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br

OrbPairId : 8338, Prediction : 472.500000

Neg data
C[CH+:20]C.c1ccc([cH:11][cH:10]1)Br

OrbPairId : 462088, Prediction : 474.400000

TestCase: 956, OrbPairReactId: 2763

NumPos: 1, numNeg: 2

Pos data
[H:20][O+:21](C)C(c1ccccc1)([O-])Cl.[OH2:10]

OrbPairId : 9858, Prediction : 297.900000

Neg data
C[OH+][C:20](c1ccccc1)([O-:10])[Cl:21]

OrbPairId : 4837028, Prediction : 300.000000
[H:20][O+:21](C)C(c1ccccc1)([O-])Cl.C[OH+]C(c1ccccc1)([O-:10])Cl

OrbPairId : 4849427, Prediction : 298.900000

TestCase: 298, OrbPairReactId: 1469

NumPos: 1, numNeg: 1

Pos data
[H:20][Br:21].C[CH:10]=[CH:11]c1ccccc1

OrbPairId : 8269, Prediction : 195.700000

Neg data
[H:20][Br:21].C[CH:11]=[CH:10]c1ccccc1

OrbPairId : 183410, Prediction : 196.900000

TestCase: 1721, OrbPairReactId: 3456

NumPos: 1, numNeg: 1

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

OrbPairId : 11293, Prediction : 269.500000

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

OrbPairId : 9715837, Prediction : 269.500000

TestCase: 918, OrbPairReactId: 4011

NumPos: 1, numNeg: 3

Pos data
[H:20][CH2:21][C:22](=[O:23])c1ccc(cc1)I.CC[O-:10]

OrbPairId : 9825, Prediction : 620.500000

Neg data
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)C.CC[O-:10]

OrbPairId : 4476406, Prediction : 624.500000
[H:20][c:21]1cc(cc[c:22]1[I:23])C(=O)C.CC[O-:10]

OrbPairId : 4476600, Prediction : 624.500000
CC[O-:10].C[C:20](=[O:21])c1ccc(cc1)I

OrbPairId : 4473293, Prediction : 620.900000

TestCase: 953, OrbPairReactId: 4032

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].[CH2-:10]c1ccccn1

OrbPairId : 9854, Prediction : 570.000000

Neg data
[CH3:20][Br:21].[CH2-:12][c:11]1cccc[n:10]1

OrbPairId : 4133225, Prediction : 571.000000

TestCase: 1860, OrbPairReactId: 3426

NumPos: 1, numNeg: 3

Pos data
C[CH:20]=[O:21].[CH2-:10]C#N

OrbPairId : 11679, Prediction : 159.500000

Neg data
[H:20][CH2:21][CH:22]=[O:23].[CH2-:10]C#N

OrbPairId : 11565680, Prediction : 160.500000
C[CH:20]=[O:21].[CH2-:12][C:11]#[N:10]

OrbPairId : 11566883, Prediction : 162.000000
[H:20][CH2:21][CH:22]=[O:23].[CH2-:12][C:11]#[N:10]

OrbPairId : 11566956, Prediction : 160.000000

TestCase: 798, OrbPairReactId: 3937

NumPos: 1, numNeg: 2

Pos data
CC[CH2:20][Br:21].c1ccc2c(c1)C(=O)[N-:10]C2=O

OrbPairId : 9520, Prediction : 563.000000

Neg data
CC[CH2:20][Br:21].c1ccc2c(c1)C(=O)[N-:12][C:11]2=[O:10]

OrbPairId : 3917666, Prediction : 564.500000
CC[CH2:20][Br:21].c1ccc2c(c1)[C:11](=[O:10])[N-:12]C2=O

OrbPairId : 3936211, Prediction : 564.500000

TestCase: 1737, OrbPairReactId: 3563

NumPos: 1, numNeg: 1

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

OrbPairId : 11360, Prediction : 1552.000000

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

OrbPairId : 11176795, Prediction : 1553.000000

TestCase: 435, OrbPairReactId: 1416

NumPos: 1, numNeg: 2

Pos data
CC1[C:20]([OH+:21]1)(C)C.[Br-:10]

OrbPairId : 8511, Prediction : 189.800000

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

OrbPairId : 607519, Prediction : 190.400000
[H:20][O+:21]1C(C1(C)C)C.[Br-:10]

OrbPairId : 611597, Prediction : 189.800000

TestCase: 368, OrbPairReactId: 1601

NumPos: 1, numNeg: 1

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

OrbPairId : 8426, Prediction : 322.100000

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

OrbPairId : 172446, Prediction : 322.900000

TestCase: 1652, OrbPairReactId: 3352

NumPos: 1, numNeg: 2

Pos data
[H:20][F:21].[CH2:10]=[CH:11]CCCCc1ccccc1

OrbPairId : 11057, Prediction : 2917.800000

Neg data
[H:20][F:21].C=CCCCC[c:13]1[cH:12][cH:11][cH:10]cc1

OrbPairId : 9199265, Prediction : 2918.300000
[H:20][F:21].C=CCCCC[c:11]1[cH:10]cccc1

OrbPairId : 9175922, Prediction : 2917.900000

TestCase: 690, OrbPairReactId: 2269

NumPos: 1, numNeg: 5

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

OrbPairId : 9257, Prediction : 751.800000

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

OrbPairId : 2154577, Prediction : 753.400000
[Li:11][CH:10](C)C=C.[CH2:20]1C[O:21]1

OrbPairId : 2150892, Prediction : 752.400000
[Li:13][CH:12](C)[CH:11]=[CH2:10].C1[CH2:20][O:21]1

OrbPairId : 2156630, Prediction : 754.000000
[Li:13][CH:12](C)[CH:11]=[CH2:10].[CH2:20]1C[O:21]1

OrbPairId : 2155932, Prediction : 755.100000
[Li:13][CH:12](C)[CH:11]=[CH2:10].[Li]C(C)[CH:21]=[CH2:20]

OrbPairId : 2155133, Prediction : 756.800000

TestCase: 1798, OrbPairReactId: 3598

NumPos: 1, numNeg: 1

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

OrbPairId : 11446, Prediction : 55.500000

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

OrbPairId : 10934437, Prediction : 55.500000

TestCase: 1737, OrbPairReactId: 3439

NumPos: 1, numNeg: 1

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

OrbPairId : 11366, Prediction : 794.200000

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

OrbPairId : 9874421, Prediction : 794.800000

TestCase: 633, OrbPairReactId: 2122

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21](C)(CC)C#N.[NH2-:10]

OrbPairId : 9078, Prediction : 97.400000

Neg data
[H:20][C:21](C)(CC)[C:22]#[N:23].[NH2-:10]

OrbPairId : 1876800, Prediction : 99.000000

TestCase: 284, OrbPairReactId: 1436

NumPos: 1, numNeg: 1

Pos data
[CH2:20]=[CH:21][CH:22]=[OH+:23].[Br-:10]

OrbPairId : 8232, Prediction : 111.400000

Neg data
[H:20][O+:21]=CC=C.[Br-:10]

OrbPairId : 15633, Prediction : 111.600000

TestCase: 480, OrbPairReactId: 1735

NumPos: 1, numNeg: 1

Pos data
CC[OH:10].CC1[C:20]([OH+:21]1)(C)C

OrbPairId : 8631, Prediction : 439.700000

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

OrbPairId : 855523, Prediction : 440.800000

TestCase: 766, OrbPairReactId: 3916

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 : 9473, Prediction : 624.100000

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

OrbPairId : 2851595, Prediction : 624.100000
[H:20][C@@:21]1(CCCC[C@@H:22]1[Br:23])C.C[O-:10]

OrbPairId : 2851731, Prediction : 625.600000
C[C@H]1CCCC[C@@H:20]1[Br:21].C[O-:10]

OrbPairId : 2851474, Prediction : 624.200000

TestCase: 1680, OrbPairReactId: 2513

NumPos: 1, numNeg: 1

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

OrbPairId : 11132, Prediction : 355.400000

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

OrbPairId : 9056907, Prediction : 355.600000