Misranked Orb Pair Display

TestCase: 955, OrbPairReactId: 4034

NumPos: 1, numNeg: 2

Pos data

CC[O-:10].CC1C[C:20]1=[O:21]

OrbPairId : 9873, Prediction : 62.000000

Neg data

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

OrbPairId : 4127056, Prediction : 64.000000

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

OrbPairId : 4126963, Prediction : 63.000000

TestCase: 519, OrbPairReactId: 1847

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 8722, Prediction : 74.900000

CN(C)[c:11]1[cH:10]cccc1.[Br:20][Br:21]

OrbPairId : 8723, Prediction : 74.100000

Neg data

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

OrbPairId : 1020209, Prediction : 74.900000

CN(C)[c:11]1[cH:10]cccc1.[Br:21][Br:20]

OrbPairId : 1013411, Prediction : 74.100000

TestCase: 486, OrbPairReactId: 1771

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 8638, Prediction : 870.000000

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

OrbPairId : 8637, Prediction : 862.500000

Neg data

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

OrbPairId : 1982692, Prediction : 868.500000

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

OrbPairId : 1982835, Prediction : 868.500000

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

OrbPairId : 1065875, Prediction : 862.500000

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

OrbPairId : 1364655, Prediction : 863.300000

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

OrbPairId : 1364785, Prediction : 863.300000

TestCase: 886, OrbPairReactId: 3988

NumPos: 1, numNeg: 4

Pos data

CCO[C:20](=[O:21])C.[CH2-:10]c1ccncc1

OrbPairId : 9732, Prediction : 1040.200000

Neg data

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

OrbPairId : 3753222, Prediction : 1043.500000

[CH2-:10]c1ccncc1.[CH2-][c:22]1[cH:23]cn[cH:20][cH:21]1

OrbPairId : 3742525, Prediction : 1041.800000

[CH2-:12][c:11]1[cH:10][cH:20][n:21]cc1

OrbPairId : 3754290, Prediction : 1041.800000

CCO[C:20](=[O:21])C.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3750954, Prediction : 1042.200000

TestCase: 1565, OrbPairReactId: 3839

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10850, Prediction : 532.400000

Neg data

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

OrbPairId : 7592712, Prediction : 533.300000

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

OrbPairId : 7578055, Prediction : 533.300000

TestCase: 434, OrbPairReactId: 1673

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8513, Prediction : 200.500000

Neg data

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

OrbPairId : 403561, Prediction : 200.500000

TestCase: 1818, OrbPairReactId: 3788

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11736, Prediction : 6727.400000

Neg data

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

OrbPairId : 11228108, Prediction : 6728.700000

[H:20][O:21]C12CCC(=O)C1(CCC(=O)C2CCc3cccc(c3)OC)C.[OH-:10]

OrbPairId : 11238353, Prediction : 6727.900000

TestCase: 1411, OrbPairReactId: 1853

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 10670, Prediction : 402.300000

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

OrbPairId : 10669, Prediction : 400.700000

Neg data

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

OrbPairId : 6972666, Prediction : 402.300000

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

OrbPairId : 6980357, Prediction : 400.700000

TestCase: 664, OrbPairReactId: 2221

NumPos: 1, numNeg: 16

Pos data

[H:20][CH2:21]c1ccncc1.[NH2-:10]

OrbPairId : 9200, Prediction : 102.000000

Neg data

[H:20][CH2:21][c:22]1[cH:23]cncc1.[NH2-:10]

OrbPairId : 1929504, Prediction : 103.100000

C[c:20]1[cH:21][cH:22][n:23]cc1.[NH2-:10]

OrbPairId : 1930052, Prediction : 114.900000

[H:20][c:21]1cnc[cH:23][c:22]1C.[NH2-:10]

OrbPairId : 1929612, Prediction : 107.200000

[H:20][c:21]1[cH:22][n:23]ccc1C.[NH2-:10]

OrbPairId : 1930097, Prediction : 111.300000

C[c:22]1[cH:23]cn[cH:20][cH:21]1.[NH2-:10]

OrbPairId : 1929563, Prediction : 116.100000

Cc1c[cH:20][n:21][cH:22][cH:23]1.[NH2-:10]

OrbPairId : 1930578, Prediction : 115.200000

Cc1c[cH:20][n:21]cc1.[NH2-:10]

OrbPairId : 1930005, Prediction : 111.300000

Cc1ccn[cH:20][cH:21]1.[NH2-:10]

OrbPairId : 1930527, Prediction : 107.100000

[H:20][c:21]1cc(c[cH:23][n:22]1)C.[NH2-:10]

OrbPairId : 1930371, Prediction : 106.400000

C[c:21]1[cH:20]cn[cH:23][cH:22]1.[NH2-:10]

OrbPairId : 1930756, Prediction : 114.000000

Cc1c[cH:23][n:22][cH:21][cH:20]1.[NH2-:10]

OrbPairId : 1930321, Prediction : 110.300000

C[c:23]1[cH:22][cH:21][n:20]cc1.[NH2-:10]

OrbPairId : 1929730, Prediction : 109.500000

[H:20][c:21]1[cH:22][c:23](ccn1)C.[NH2-:10]

OrbPairId : 1929837, Prediction : 104.500000

C[c:21]1[cH:20]cncc1.[NH2-:10]

OrbPairId : 1929654, Prediction : 103.700000

[H:20][c:21]1cc(ccn1)C.[NH2-:10]

OrbPairId : 1931095, Prediction : 106.500000

[H:20][c:21]1cnccc1C.[NH2-:10]

OrbPairId : 1931023, Prediction : 108.900000

TestCase: 1828, OrbPairReactId: 3702

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11577, Prediction : 363.700000

Neg data

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

OrbPairId : 11374548, Prediction : 364.900000

TestCase: 1267, OrbPairReactId: 3080

NumPos: 1, numNeg: 1

Pos data

C[C@@H]1[C@@H:20]([O:21]1)CCCC[O-:10]

OrbPairId : 10494, Prediction : 499.000000

Neg data

C[C@@H:20]1[C@@H]([O:21]1)CCCC[O-:10]

OrbPairId : 6658130, Prediction : 500.000000

TestCase: 1755, 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 : 11282, Prediction : 912.500000

Neg data

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

OrbPairId : 10449841, Prediction : 912.500000

TestCase: 1075, 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 : 10158, Prediction : 446.500000

Neg data

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

OrbPairId : 4997563, Prediction : 446.500000

TestCase: 726, OrbPairReactId: 1638

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9327, Prediction : 421.500000

Neg data

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

OrbPairId : 2501640, Prediction : 421.500000

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

OrbPairId : 2480245, Prediction : 423.000000

TestCase: 751, OrbPairReactId: 2352

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9422, Prediction : 7.300000

Neg data

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

OrbPairId : 2694747, Prediction : 7.600000

TestCase: 300, OrbPairReactId: 1480

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8282, Prediction : 572.600000

Neg data

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

OrbPairId : 113823, Prediction : 574.200000

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

OrbPairId : 384655, Prediction : 572.700000

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

OrbPairId : 398035, Prediction : 574.400000

TestCase: 1851, OrbPairReactId: 3715

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11602, Prediction : 366.400000

Neg data

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

OrbPairId : 11614946, Prediction : 368.700000

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

OrbPairId : 11614879, Prediction : 366.900000

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

OrbPairId : 11615512, Prediction : 368.000000

TestCase: 955, OrbPairReactId: 2777

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9874, Prediction : 282.700000

Neg data

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

OrbPairId : 4093925, Prediction : 283.900000

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

OrbPairId : 4095718, Prediction : 284.700000

TestCase: 1200, OrbPairReactId: 2780

NumPos: 1, numNeg: 1

Pos data

CCO[C:20]1([CH2:21]C1C)[O-:10]

OrbPairId : 10423, Prediction : 298.900000

Neg data

CC[O:21][C:20]1(CC1C)[O-:10]

OrbPairId : 6035723, Prediction : 300.000000

TestCase: 558, OrbPairReactId: 3835

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8804, Prediction : 174.500000

Neg data

[H:20][OH2+:21].CC1([O:10]CCO1)C

OrbPairId : 1343136, Prediction : 174.500000

TestCase: 519, OrbPairReactId: 1844

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 8719, Prediction : 611.000000

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

OrbPairId : 8717, Prediction : 609.500000

Neg data

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

OrbPairId : 1163966, Prediction : 609.500000

TestCase: 1828, OrbPairReactId: 3571

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11574, Prediction : 813.300000

Neg data

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

OrbPairId : 11426280, Prediction : 813.300000

TestCase: 1701, OrbPairReactId: 3454

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11206, Prediction : 149.600000

Neg data

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

OrbPairId : 9455596, Prediction : 150.100000

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

OrbPairId : 9456367, Prediction : 150.400000

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

OrbPairId : 9456314, Prediction : 151.900000

TestCase: 1740, OrbPairReactId: 3521

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11303, Prediction : 1533.000000

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

OrbPairId : 11305, Prediction : 1533.700000

Neg data

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

OrbPairId : 11925680, Prediction : 1534.300000

TestCase: 1818, OrbPairReactId: 3789

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11740, Prediction : 3640.400000

Neg data

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

OrbPairId : 11223769, Prediction : 3641.900000

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

OrbPairId : 11228655, Prediction : 3640.600000

TestCase: 1145, OrbPairReactId: 2396

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10298, Prediction : 1368.500000

Neg data

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

OrbPairId : 5904601, Prediction : 1370.000000

TestCase: 1042, OrbPairReactId: 2914

NumPos: 1, numNeg: 1

Pos data

CC1(CCCC1)[CH:20]2C[Br+:21]2.[OH2:10]

OrbPairId : 10044, Prediction : 139.500000

Neg data

CC1(CCCC1)C2[CH2:20][Br+:21]2.[OH2:10]

OrbPairId : 4772854, Prediction : 139.500000

TestCase: 1663, OrbPairReactId: 3399

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11124, Prediction : 986.500000

Neg data

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

OrbPairId : 8746434, Prediction : 986.500000

TestCase: 1089, OrbPairReactId: 3482

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10202, Prediction : 1097.300000

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

OrbPairId : 10203, Prediction : 1097.900000

Neg data

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

OrbPairId : 7174143, Prediction : 1098.500000

TestCase: 1002, OrbPairReactId: 2863

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[O:23])Cc1ccccc1.CC(C)[N-:10]C(C)C

OrbPairId : 9978, Prediction : 132.700000

Neg data

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

OrbPairId : 5618752, Prediction : 134.000000

TestCase: 1217, OrbPairReactId: 3884

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10428, Prediction : 546.200000

Neg data

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

OrbPairId : 6036314, Prediction : 547.400000

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

OrbPairId : 6033802, Prediction : 547.400000

TestCase: 751, OrbPairReactId: 2405

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9421, Prediction : 596.000000

Neg data

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

OrbPairId : 2984501, Prediction : 597.000000

TestCase: 1010, OrbPairReactId: 2875

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9992, Prediction : 120.400000

Neg data

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

OrbPairId : 4604314, Prediction : 121.900000

TestCase: 300, OrbPairReactId: 1481

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8283, Prediction : 514.500000

Neg data

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

OrbPairId : 121605, Prediction : 514.500000

TestCase: 1565, OrbPairReactId: 1544

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10848, Prediction : 307.500000

Neg data

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

OrbPairId : 7570552, Prediction : 307.500000

TestCase: 871, OrbPairReactId: 3984

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9680, Prediction : 446.700000

Neg data

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

OrbPairId : 3696384, Prediction : 447.800000

TestCase: 487, OrbPairReactId: 1791

NumPos: 1, numNeg: 1

Pos data

C1CC[OH+:21][C:20](C1)(O)[OH:10]

OrbPairId : 8658, Prediction : 513.500000

Neg data

C1CC[OH+:21][C:20](C1)([OH:10])O

OrbPairId : 904637, Prediction : 513.500000

TestCase: 1183, OrbPairReactId: 2762

NumPos: 1, numNeg: 1

Pos data

CC(=O)O[C:20](=[O:21])C.[NH3:10]

OrbPairId : 10365, Prediction : 83.500000

Neg data

C[C:20](=[O:21])OC(=O)C.[NH3:10]

OrbPairId : 5792823, Prediction : 83.500000

TestCase: 726, OrbPairReactId: 1697

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9326, Prediction : 218.500000

Neg data

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

OrbPairId : 2639369, Prediction : 218.500000

TestCase: 827, OrbPairReactId: 3952

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9582, Prediction : 103.100000

Neg data

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

OrbPairId : 3239517, Prediction : 103.100000

TestCase: 1794, OrbPairReactId: 3616

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11433, Prediction : 2094.700000

Neg data

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

OrbPairId : 10848683, Prediction : 2094.700000

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

OrbPairId : 10852191, Prediction : 2095.300000

TestCase: 1978, OrbPairReactId: 3818

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11793, Prediction : 537.500000

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

OrbPairId : 11794, Prediction : 537.900000

Neg data

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

OrbPairId : 12127850, Prediction : 537.500000

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

OrbPairId : 12119815, Prediction : 537.900000

TestCase: 852, OrbPairReactId: 2352

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9656, Prediction : 7.300000

Neg data

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

OrbPairId : 3324118, Prediction : 7.600000

TestCase: 1672, OrbPairReactId: 3409

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 11141, Prediction : 1138.100000

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

OrbPairId : 11142, Prediction : 1139.500000

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 13047602, Prediction : 1141.300000

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 13047619, Prediction : 1140.700000

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 13047831, Prediction : 1140.100000

TestCase: 920, OrbPairReactId: 4008

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9786, Prediction : 117.500000

Neg data

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

OrbPairId : 3802187, Prediction : 117.500000

TestCase: 430, OrbPairReactId: 1672

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8512, Prediction : 577.700000

Neg data

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

OrbPairId : 404607, Prediction : 578.800000

TestCase: 571, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8920, Prediction : 120.300000

Neg data

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

OrbPairId : 1468602, Prediction : 120.700000

TestCase: 1130, OrbPairReactId: 3992

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10269, Prediction : 270.200000

Neg data

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

OrbPairId : 5480111, Prediction : 270.800000

TestCase: 612, OrbPairReactId: 3859

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9145, Prediction : 619.000000

Neg data

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

OrbPairId : 1863805, Prediction : 620.000000

TestCase: 1617, OrbPairReactId: 3337

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11036, Prediction : 2206.500000

Neg data

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

OrbPairId : 8098429, Prediction : 2206.500000

TestCase: 519, OrbPairReactId: 1843

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8716, Prediction : 753.500000

Neg data

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

OrbPairId : 876463, Prediction : 753.500000

TestCase: 1228, OrbPairReactId: 3050

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10419, Prediction : 23.200000

Neg data

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

OrbPairId : 6055809, Prediction : 23.800000

TestCase: 905, OrbPairReactId: 3409

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 9771, Prediction : 1013.700000

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

OrbPairId : 9772, Prediction : 1014.200000

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 10095376, Prediction : 1016.200000

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 10095531, Prediction : 1015.600000

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC(=O)c2ccccc2.CC[O-:10]

OrbPairId : 10097168, Prediction : 1015.300000

TestCase: 1557, OrbPairReactId: 1547

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10916, Prediction : 667.200000

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

OrbPairId : 10915, Prediction : 668.600000

Neg data

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

OrbPairId : 7816061, Prediction : 667.500000

TestCase: 1828, OrbPairReactId: 3577

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11579, Prediction : 1861.200000

Neg data

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

OrbPairId : 11860508, Prediction : 1863.100000

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

OrbPairId : 11860116, Prediction : 1864.400000

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

OrbPairId : 11860228, Prediction : 1864.500000

TestCase: 915, OrbPairReactId: 3423

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9779, Prediction : 388.800000

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

OrbPairId : 9778, Prediction : 387.600000

Neg data

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

OrbPairId : 3826200, Prediction : 387.600000

TestCase: 984, OrbPairReactId: 2804

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9905, Prediction : 944.000000

Neg data

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

OrbPairId : 4509426, Prediction : 945.000000

TestCase: 1818, OrbPairReactId: 3727

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11732, Prediction : 65.500000

Neg data

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

OrbPairId : 11193144, Prediction : 65.500000

TestCase: 1393, OrbPairReactId: 1868

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 10666, Prediction : 103.000000

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

OrbPairId : 10665, Prediction : 96.900000

Neg data

CCOc1[cH:11][cH:10]ccc1Br.[Br:20][Br:21]

OrbPairId : 7197568, Prediction : 100.900000

CCOc1[cH:11][cH:10]ccc1Br.[Br:21][Br:20]

OrbPairId : 7197642, Prediction : 100.900000

CCOc1cc[cH:10][cH:11]c1Br.[Br:20][Br:21]

OrbPairId : 7130762, Prediction : 98.900000

CCOc1cc[cH:10][cH:11]c1Br.[Br:21][Br:20]

OrbPairId : 7130853, Prediction : 98.900000

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

OrbPairId : 7030400, Prediction : 96.900000

TestCase: 571, OrbPairReactId: 2000

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8916, Prediction : 249.500000

Neg data

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

OrbPairId : 1494223, Prediction : 249.500000

TestCase: 1200, OrbPairReactId: 4035

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10422, Prediction : 214.000000

Neg data

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

OrbPairId : 6004056, Prediction : 216.200000

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

OrbPairId : 6003439, Prediction : 215.100000

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

OrbPairId : 6003363, Prediction : 216.600000

TestCase: 1672, OrbPairReactId: 2693

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11139, Prediction : 1784.100000

Neg data

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

OrbPairId : 10267681, Prediction : 1784.900000

TestCase: 387, OrbPairReactId: 1611

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8438, Prediction : 289.700000

Neg data

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

OrbPairId : 272712, Prediction : 290.800000

TestCase: 450, OrbPairReactId: 1726

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8580, Prediction : 613.100000

Neg data

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

OrbPairId : 525673, Prediction : 613.900000

TestCase: 582, OrbPairReactId: 2035

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8963, Prediction : 246.100000

Neg data

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

OrbPairId : 1563792, Prediction : 246.900000

TestCase: 1818, OrbPairReactId: 3787

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11735, Prediction : 3667.500000

Neg data

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

OrbPairId : 13212783, Prediction : 3667.500000

TestCase: 1724, 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 : 11210, Prediction : 55.500000

Neg data

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

OrbPairId : 9733341, Prediction : 55.500000

TestCase: 905, OrbPairReactId: 2600

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].c1ccc(cc1)C(=O)[O-:10]

OrbPairId : 9770, Prediction : 48.500000

Neg data

[H:20][OH2+:21].c1ccc(cc1)[C:11](=[O:10])[O-:12]

OrbPairId : 4079225, Prediction : 48.500000

TestCase: 1828, OrbPairReactId: 3574

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 11575, Prediction : 1770.700000

Neg data

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

OrbPairId : 11845140, Prediction : 1772.500000

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

OrbPairId : 11834230, Prediction : 1773.800000

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

OrbPairId : 11833993, Prediction : 1772.900000

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

OrbPairId : 11830205, Prediction : 1772.100000

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

OrbPairId : 11844724, Prediction : 1776.500000

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

OrbPairId : 11844848, Prediction : 1776.500000

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

OrbPairId : 11831466, Prediction : 1770.800000

TestCase: 886, OrbPairReactId: 2659

NumPos: 1, numNeg: 1

Pos data

CC[O:21][C:20](C)(Cc1ccncc1)[O-:10]

OrbPairId : 9733, Prediction : 1489.700000

Neg data

CCOC(C)(Cc1ccncc1)[O-:10].CCOC(C)(C[c:22]1[cH:23]cn[cH:20][cH:21]1)[O-]

OrbPairId : 4452901, Prediction : 1490.700000

TestCase: 1701, OrbPairReactId: 3451

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11202, Prediction : 493.800000

Neg data

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

OrbPairId : 9432685, Prediction : 495.000000

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

OrbPairId : 9432940, Prediction : 496.000000

TestCase: 1503, OrbPairReactId: 3219

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10710, Prediction : 907.900000

Neg data

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

OrbPairId : 7314088, Prediction : 909.000000

TestCase: 620, OrbPairReactId: 2141

NumPos: 1, numNeg: 6

Pos data

[H:20][c:21]1cccc([c:22]1[Cl:23])C.[NH2-:10]

OrbPairId : 9101, Prediction : 83.600000

Neg data

Cc1cccc[c:21]1[Cl:20].[NH2-:10]

OrbPairId : 1987034, Prediction : 84.000000

[H:20][c:21]1cccc([c:22]1[Cl:23])C.[NH2-:10]

OrbPairId : 1985787, Prediction : 83.600000

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

OrbPairId : 1985538, Prediction : 83.800000

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

OrbPairId : 1985676, Prediction : 85.200000

[H:20][c:21]1cccc(c1C)Cl.[NH2-:10]

OrbPairId : 1987236, Prediction : 86.500000

[H:20][c:21]1cccc(c1Cl)C.[NH2-:10]

OrbPairId : 1987112, Prediction : 85.700000

TestCase: 1759, OrbPairReactId: 3614

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]CC.[CH3:4][C:11](=[CH:10]CC1CCCCC1=O)[O-:12]

OrbPairId : 11431, Prediction : 2200.500000

Neg data

[H:20][O:21]CC.C[C:11](=[CH:10]CC1CCCCC1=O)[O-:12]

OrbPairId : 11228238, Prediction : 2200.500000

TestCase: 1828, OrbPairReactId: 3701

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 11576, Prediction : 1623.900000

Neg data

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

OrbPairId : 11377650, Prediction : 1625.400000

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

OrbPairId : 11377835, Prediction : 1627.800000

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

OrbPairId : 11380250, Prediction : 1627.000000

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

OrbPairId : 11381037, Prediction : 1627.500000

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

OrbPairId : 11377563, Prediction : 1626.000000

TestCase: 1149, OrbPairReactId: 3140

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10285, Prediction : 31.300000

Neg data

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

OrbPairId : 5552271, Prediction : 31.700000

TestCase: 1179, OrbPairReactId: 3043

NumPos: 2, numNeg: 5

Pos data

[CH2:11]=[CH:10][CH+:20]c1ccccc1

OrbPairId : 10374, Prediction : 1203.500000

CC[OH:10].C=C[CH+:20]c1ccccc1

OrbPairId : 10372, Prediction : 1210.000000

Neg data

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

OrbPairId : 6018956, Prediction : 1205.300000

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

OrbPairId : 5874325, Prediction : 1208.300000

CC[OH:10].[CH2:20]=[CH:21][CH+:22]c1ccccc1

OrbPairId : 5746256, Prediction : 1206.400000

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

OrbPairId : 5746308, Prediction : 1208.700000

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

OrbPairId : 5737563, Prediction : 1204.000000

TestCase: 1411, OrbPairReactId: 1857

NumPos: 2, numNeg: 9

Pos data

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

OrbPairId : 10673, Prediction : 465.000000

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

OrbPairId : 10672, Prediction : 456.900000

Neg data

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

OrbPairId : 7079458, Prediction : 458.500000

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

OrbPairId : 7079536, Prediction : 458.500000

[cH:11]1ccc(c([cH:10]1)O)Br.[Br:20][Br:21]

OrbPairId : 6939739, Prediction : 457.500000

[cH:11]1ccc(c([cH:10]1)O)Br.[Br:21][Br:20]

OrbPairId : 6939818, Prediction : 457.500000

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

OrbPairId : 7115219, Prediction : 461.900000

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

OrbPairId : 7115295, Prediction : 461.900000

[cH:10]1ccc(c([cH:11]1)O)Br.[Br:20][Br:21]

OrbPairId : 6902776, Prediction : 462.700000

[cH:10]1ccc(c([cH:11]1)O)Br.[Br:21][Br:20]

OrbPairId : 6902871, Prediction : 462.700000

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

OrbPairId : 7035941, Prediction : 456.900000

TestCase: 1577, OrbPairReactId: 2149

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10825, Prediction : 1306.600000

Neg data

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

OrbPairId : 8617979, Prediction : 1308.000000

TestCase: 1065, OrbPairReactId: 2969

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)c1ccccc1.[I-:10]

OrbPairId : 10115, Prediction : 395.400000

Neg data

[H:20][NH+:21](C)[c:22]1[cH:23]cccc1.C[NH2+][c:11]1[cH:10]cc[cH:13][cH:12]1

OrbPairId : 5174144, Prediction : 395.800000

TestCase: 1145, OrbPairReactId: 3026

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](Cc1ccccc1)[CH:22]=[N+:23]2CCCCC2.C=C[N:10]1CCCCC1

OrbPairId : 10297, Prediction : 5054.900000

Neg data

C=C[N:10]1CCCCC1.c1ccc(cc1)CC[CH:20]=[N+:21]2CCCCC2

OrbPairId : 9423026, Prediction : 5055.100000

TestCase: 637, OrbPairReactId: 2220

NumPos: 1, numNeg: 1

Pos data

[H:20][c:21]1cccc([c:22]1[Br:23])C.[NH2-:10]

OrbPairId : 9199, Prediction : 86.900000

Neg data

[H:20][c:21]1cccc([c:22]1[Br:23])C.[NH2-:10]

OrbPairId : 2291820, Prediction : 86.900000

TestCase: 1411, OrbPairReactId: 1858

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10674, Prediction : 426.300000

Neg data

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

OrbPairId : 7085869, Prediction : 426.300000

TestCase: 786, OrbPairReactId: 3931

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9555, Prediction : 298.600000

Neg data

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

OrbPairId : 3338217, Prediction : 298.600000

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

OrbPairId : 3314572, Prediction : 299.700000

C[N:10](C)c1ccccc1.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3117049, Prediction : 302.000000

TestCase: 1200, OrbPairReactId: 4034

NumPos: 1, numNeg: 2

Pos data

CC[O-:10].CC1C[C:20]1=[O:21]

OrbPairId : 10420, Prediction : 62.100000

Neg data

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

OrbPairId : 5910664, Prediction : 64.000000

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

OrbPairId : 5910545, Prediction : 62.900000

TestCase: 1818, 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 : 11734, Prediction : 2738.500000

Neg data

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

OrbPairId : 13173130, Prediction : 2738.500000

TestCase: 1311, OrbPairReactId: 3145

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10578, Prediction : 22.300000

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

OrbPairId : 10579, Prediction : 22.900000

Neg data

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

OrbPairId : 7166775, Prediction : 23.800000

TestCase: 1701, OrbPairReactId: 3411

NumPos: 1, numNeg: 3

Pos data

[H:20][CH2:21]C#N.CC[O-:10]

OrbPairId : 11203, Prediction : 89.500000

Neg data

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

OrbPairId : 9431874, Prediction : 91.800000

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

OrbPairId : 9431804, Prediction : 91.000000

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

OrbPairId : 9431928, Prediction : 89.500000

TestCase: 1867, OrbPairReactId: 3689

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][CH:22]=[O:23].[OH-:10]

OrbPairId : 11629, Prediction : 58.200000

Neg data

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

OrbPairId : 11619108, Prediction : 58.800000

TestCase: 486, OrbPairReactId: 1773

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8640, Prediction : 263.500000

Neg data

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

OrbPairId : 641338, Prediction : 263.500000

TestCase: 519, OrbPairReactId: 1840

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8712, Prediction : 766.500000

Neg data

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

OrbPairId : 1163439, Prediction : 766.500000

TestCase: 1809, OrbPairReactId: 3661

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11499, Prediction : 322.600000

Neg data

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

OrbPairId : 11050930, Prediction : 324.000000

TestCase: 1102, OrbPairReactId: 3011

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](CC)[CH:22]=[N+:23]1CCCCC1.C=C[N:10]1CCCCC1

OrbPairId : 10191, Prediction : 2324.900000

Neg data

CCC[CH:20]=[N+:21]1CCCCC1.C=C[N:10]1CCCCC1

OrbPairId : 6554300, Prediction : 2325.100000

TestCase: 804, OrbPairReactId: 3940

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9570, Prediction : 194.200000

Neg data

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

OrbPairId : 3090855, Prediction : 194.400000

TestCase: 1759, OrbPairReactId: 3609

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]1[C:22](=[O:23])CCC2C1(CCCC2)O.CC[O-:10]

OrbPairId : 11423, Prediction : 3193.100000

Neg data

[H:20][O:21]C12CCCCC1CCC(=O)C2.CC[O-:10]

OrbPairId : 10770692, Prediction : 3193.900000

TestCase: 582, OrbPairReactId: 2038

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].C[NH:12][CH:11]=[CH:10]CO

OrbPairId : 8966, Prediction : 660.900000

Neg data

[H:20][OH2+:21].CNC=CC[OH:10]

OrbPairId : 1695285, Prediction : 662.200000

[H:20][OH2+:21].C[NH:10]C=CCO

OrbPairId : 1579637, Prediction : 662.800000

TestCase: 1200, OrbPairReactId: 2777

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10421, Prediction : 325.000000

Neg data

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

OrbPairId : 5921396, Prediction : 325.700000

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

OrbPairId : 5924836, Prediction : 327.000000

TestCase: 1672, OrbPairReactId: 2695

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11140, Prediction : 2604.400000

Neg data

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

OrbPairId : 11673132, Prediction : 2604.600000

TestCase: 1714, OrbPairReactId: 3450

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11201, Prediction : 279.600000

Neg data

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

OrbPairId : 9678747, Prediction : 281.700000

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

OrbPairId : 9679317, Prediction : 280.900000

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

OrbPairId : 9678686, Prediction : 279.800000

TestCase: 706, OrbPairReactId: 3883

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 9343, Prediction : 2114.700000

Neg data

CC(=O)C[c:20]1cc[cH:23][cH:22][n:21]1.[CH2-:12][c:11]1cccc[n:10]1

OrbPairId : 3528350, Prediction : 2115.300000

CC(=O)Cc1[cH:23][cH:22][cH:21][cH:20]n1.[CH2-:12][c:11]1cccc[n:10]1

OrbPairId : 3530538, Prediction : 2118.300000

C[C:20](=[O:21])Cc1ccccn1.[CH2-:12][c:11]1cccc[n:10]1

OrbPairId : 3524224, Prediction : 2115.500000

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

OrbPairId : 3507482, Prediction : 2120.300000

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

OrbPairId : 3509544, Prediction : 2119.700000

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

OrbPairId : 3507274, Prediction : 2116.000000

TestCase: 1479, OrbPairReactId: 3222

NumPos: 3, numNeg: 4

Pos data

C[C+:20]=O.CO[c:11]1[cH:10]cccc1Br

OrbPairId : 10716, Prediction : 379.200000

C[C+:20]=O.CO[c:13]1[cH:12][cH:11][cH:10]cc1Br

OrbPairId : 10715, Prediction : 379.800000

C[C+:20]=O.CO[c:13]1cc[cH:10][cH:11][c:12]1Br

OrbPairId : 10714, Prediction : 374.400000

Neg data

C[C+:20]=O.COc1cc[cH:10][cH:11]c1Br

OrbPairId : 7091455, Prediction : 377.600000

C[C+:20]=O.COc1[cH:11][cH:10]ccc1Br

OrbPairId : 7116267, Prediction : 376.600000

C[C+:20]=O.COc1cc[cH:11][cH:10]c1Br

OrbPairId : 7074628, Prediction : 375.100000

C[C+:20]=O.COc1[cH:10][cH:11]ccc1Br

OrbPairId : 7133961, Prediction : 374.800000

TestCase: 1656, OrbPairReactId: 3366

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]12[CH:5]=[CH:6]C=C[C+:22]1CCCC2C.[F-:10]

OrbPairId : 11075, Prediction : 2832.500000

Neg data

[H:20][C:21]12C=CC=C[C+:22]1CCCC2C.[F-:10]

OrbPairId : 9780056, Prediction : 2832.500000

TestCase: 1565, OrbPairReactId: 2091

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10855, Prediction : 787.500000

Neg data

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

OrbPairId : 7961525, Prediction : 787.500000

TestCase: 1631, OrbPairReactId: 3313

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1CC=C)C(C)Cc2ccccc2.[F-:10]

OrbPairId : 10994, Prediction : 6333.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1CC=C)C(C)Cc2ccccc2.[F-:10]

OrbPairId : 8185586, Prediction : 6333.500000

TestCase: 326, OrbPairReactId: 1511

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8321, Prediction : 444.000000

Neg data

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

OrbPairId : 110221, Prediction : 445.000000

TestCase: 1939, OrbPairReactId: 3798

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11760, Prediction : 445.900000

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

OrbPairId : 11758, Prediction : 445.100000

Neg data

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

OrbPairId : 11993002, Prediction : 445.900000

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

OrbPairId : 12001488, Prediction : 445.100000

TestCase: 1292, OrbPairReactId: 3119

NumPos: 1, numNeg: 1

Pos data

C[C@@H]1[C@@H:20]([O:21]1)CCC[O-:10]

OrbPairId : 10546, Prediction : 419.400000

Neg data

C[C@@H:20]1[C@@H]([O:21]1)CCC[O-:10]

OrbPairId : 6655963, Prediction : 419.600000

TestCase: 955, OrbPairReactId: 2780

NumPos: 1, numNeg: 1

Pos data

CCO[C:20]1([CH2:21]C1C)[O-:10]

OrbPairId : 9877, Prediction : 174.800000

Neg data

CC[O:21][C:20]1(CC1C)[O-:10]

OrbPairId : 4164051, Prediction : 176.000000

TestCase: 1867, OrbPairReactId: 3692

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11632, Prediction : 764.300000

Neg data

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

OrbPairId : 11627923, Prediction : 764.600000

TestCase: 650, OrbPairReactId: 2208

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9179, Prediction : 767.500000

Neg data

C[C@@H]1C=CCC[C@H:20]1[Br:21].[NH2-:10]

OrbPairId : 1886429, Prediction : 768.000000

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

OrbPairId : 1886522, Prediction : 768.500000

TestCase: 1393, OrbPairReactId: 1871

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 10662, Prediction : 87.700000

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

OrbPairId : 10663, Prediction : 89.300000

Neg data

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

OrbPairId : 7048981, Prediction : 87.700000

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

OrbPairId : 7038085, Prediction : 89.300000

TestCase: 886, OrbPairReactId: 3990

NumPos: 1, numNeg: 17

Pos data

C[C:20](=[O:21])Cc1ccncc1.[CH2-:10]c1ccncc1

OrbPairId : 9731, Prediction : 2513.700000

Neg data

[H:20][CH:21](c1ccncc1)[C:22](=[O:23])C.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3617950, Prediction : 2514.000000

CC(=O)C[c:20]1[cH:21][cH:22][n:23]cc1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3622628, Prediction : 2524.400000

CC(=O)C[c:20]1[cH:21][cH:22][n:23]cc1.[CH2-:10]c1ccncc1

OrbPairId : 3604608, Prediction : 2521.500000

CC(=O)C[c:22]1[cH:23]cn[cH:20][cH:21]1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3621035, Prediction : 2529.700000

CC(=O)Cc1c[cH:20][n:21][cH:22][cH:23]1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3624444, Prediction : 2530.500000

CC(=O)C[c:22]1[cH:23]cn[cH:20][cH:21]1.[CH2-:10]c1ccncc1

OrbPairId : 3603318, Prediction : 2525.700000

CC(=O)Cc1c[cH:20][n:21][cH:22][cH:23]1.[CH2-:10]c1ccncc1

OrbPairId : 3606140, Prediction : 2525.600000

CC(=O)Cc1c[cH:20][n:21]cc1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3622451, Prediction : 2522.100000

CC(=O)Cc1c[cH:20][n:21]cc1.[CH2-:10]c1ccncc1

OrbPairId : 3604440, Prediction : 2518.200000

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

OrbPairId : 3609675, Prediction : 2528.800000

[CH2-:10]c1ccncc1.[CH2-][c:22]1[cH:23]cn[cH:20][cH:21]1

OrbPairId : 3591742, Prediction : 2524.400000

[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1

OrbPairId : 3593872, Prediction : 2516.100000

[CH2-:12][c:11]1[cH:10][cH:20][n:21]cc1

OrbPairId : 3610891, Prediction : 2524.700000

C[C:20](=[O:21])Cc1ccncc1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3617581, Prediction : 2521.600000

[H:20][CH2:21][C:22](=[O:23])Cc1ccncc1.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3617763, Prediction : 2513.700000

[H:20][CH:21](c1ccncc1)[C:22](=[O:23])C.[CH2-:10]c1ccncc1

OrbPairId : 3600673, Prediction : 2522.800000

[H:20][CH2:21][C:22](=[O:23])Cc1ccncc1.[CH2-:10]c1ccncc1

OrbPairId : 3600507, Prediction : 2516.100000

TestCase: 1506, OrbPairReactId: 3215

NumPos: 1, numNeg: 4

Pos data

C[C+:20]=O.[cH:11]1ccc2c([cH:10]1)cccc2C#N

OrbPairId : 10702, Prediction : 466.700000

Neg data

C[C+:20]=O.c1ccc2[c:11](c1)[cH:10]ccc2C#N

OrbPairId : 7534071, Prediction : 469.400000

C[C+:20]=O.c1[cH:10][cH:11]c2c(c1)cccc2C#N

OrbPairId : 8321481, Prediction : 469.200000

C[C+:20]=O.c1[cH:11][cH:10]c2c(c1)cccc2C#N

OrbPairId : 8235993, Prediction : 467.800000

C[C+:20]=O.c1cc[c:13]2c(c1)ccc[c:12]2[C:11]#[N:10]

OrbPairId : 7986220, Prediction : 470.900000

TestCase: 955, OrbPairReactId: 4035

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9875, Prediction : 48.800000

Neg data

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

OrbPairId : 4225400, Prediction : 51.200000

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

OrbPairId : 4224711, Prediction : 50.200000

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

OrbPairId : 4224613, Prediction : 51.600000

TestCase: 787, OrbPairReactId: 3406

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9508, Prediction : 1116.200000

Neg data

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

OrbPairId : 3688178, Prediction : 1116.700000

TestCase: 464, OrbPairReactId: 1754

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8612, Prediction : 719.000000

Neg data

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

OrbPairId : 587108, Prediction : 720.000000

TestCase: 1565, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10844, Prediction : 120.500000

Neg data

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

OrbPairId : 7510943, Prediction : 120.500000

TestCase: 1565, OrbPairReactId: 3848

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10857, Prediction : 1338.400000

Neg data

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

OrbPairId : 7892385, Prediction : 1339.300000

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

OrbPairId : 7855853, Prediction : 1339.300000

TestCase: 1073, OrbPairReactId: 3002

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 10151, Prediction : 3091.000000

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

OrbPairId : 10153, Prediction : 3090.800000

Neg data

[H:20][C:21]1(C(CCCC1C=CC)C)[N+](C)(C)C.[OH-:10]

OrbPairId : 4979948, Prediction : 3092.300000

[H:20][C:21](=CC)C1CCCC(C1[N+](C)(C)C)C.[OH-:10]

OrbPairId : 4979396, Prediction : 3092.700000

[H:20][C:21](=CC1CCCC(C1[N+](C)(C)C)C)C.[OH-:10]

OrbPairId : 4979273, Prediction : 3090.900000

TestCase: 706, OrbPairReactId: 3889

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9345, Prediction : 892.400000

Neg data

CCO[C:20](=[O:21])C.[CH2-:12][c:11]1cccc[n:10]1

OrbPairId : 2546302, Prediction : 892.500000

TestCase: 612, OrbPairReactId: 2178

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9146, Prediction : 234.500000

Neg data

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

OrbPairId : 1750296, Prediction : 234.500000

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

OrbPairId : 1763679, Prediction : 236.000000

TestCase: 550, OrbPairReactId: 1976

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[O:12][CH:11]=[CH:10]c1ccccc1

OrbPairId : 8883, Prediction : 307.000000

Neg data

[H:20][OH2+:21].C[O:10]C=Cc1ccccc1

OrbPairId : 1344189, Prediction : 308.000000

TestCase: 300, OrbPairReactId: 1482

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8284, Prediction : 724.600000

Neg data

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

OrbPairId : 296519, Prediction : 724.600000

TestCase: 1759, OrbPairReactId: 3612

NumPos: 1, numNeg: 3

Pos data

[H:20][CH2:21][C:22](=[O:23])CCC1CCCCC1=O.CC[O-:10]

OrbPairId : 11428, Prediction : 1406.800000

Neg data

[H:20][CH:21](CC1CCCCC1=O)[C:22](=[O:23])C.CC[O-:10]

OrbPairId : 10724042, Prediction : 1409.900000

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

OrbPairId : 10727199, Prediction : 1409.100000

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

OrbPairId : 10727131, Prediction : 1407.900000

TestCase: 1888, OrbPairReactId: 3770

NumPos: 1, numNeg: 2

Pos data

[H:20][N:21]1C(=O)c2ccccc2C1=O.[OH-:10]

OrbPairId : 11710, Prediction : 284.200000

Neg data

[H:20][N:21]1C(=O)c2ccccc2[C:22]1=[O:23].[OH-:10]

OrbPairId : 11742644, Prediction : 284.800000

[H:20][N:21]1[C:22](=[O:23])c2ccccc2C1=O.[OH-:10]

OrbPairId : 11744015, Prediction : 284.800000

TestCase: 1258, OrbPairReactId: 3082

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10496, Prediction : 130.400000

Neg data

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

OrbPairId : 6305490, Prediction : 131.800000

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

OrbPairId : 6305668, Prediction : 130.800000

TestCase: 519, OrbPairReactId: 1846

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8721, Prediction : 639.500000

Neg data

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

OrbPairId : 1629812, Prediction : 639.500000

TestCase: 1114, OrbPairReactId: 1781

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10235, Prediction : 771.000000

Neg data

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

OrbPairId : 5409752, Prediction : 774.000000

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

OrbPairId : 5409907, Prediction : 772.000000

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

OrbPairId : 5328904, Prediction : 773.000000

TestCase: 550, OrbPairReactId: 3834

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].C[O:10]C(Cc1ccccc1)O

OrbPairId : 8876, Prediction : 1313.000000

Neg data

[H:20][OH2+:21].COC(Cc1ccccc1)[OH:10]

OrbPairId : 2303979, Prediction : 1314.000000

TestCase: 1102, OrbPairReactId: 2523

NumPos: 1, numNeg: 1

Pos data

C[CH2:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1

OrbPairId : 10190, Prediction : 838.400000

Neg data

C[CH2:20][Br:21].C=C[N:10]1CCCCC1

OrbPairId : 5370257, Prediction : 840.000000

TestCase: 558, OrbPairReactId: 3837

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8805, Prediction : 706.200000

Neg data

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

OrbPairId : 1385240, Prediction : 706.800000

TestCase: 1411, OrbPairReactId: 1854

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10671, Prediction : 569.500000

Neg data

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

OrbPairId : 7083235, Prediction : 569.500000

TestCase: 847, OrbPairReactId: 3450

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9616, Prediction : 148.200000

Neg data

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

OrbPairId : 3411361, Prediction : 150.400000

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

OrbPairId : 3412516, Prediction : 150.200000

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

OrbPairId : 3411209, Prediction : 149.200000

TestCase: 1794, OrbPairReactId: 3467

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11430, Prediction : 1140.000000

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 : 11012058, Prediction : 1141.000000

TestCase: 1755, OrbPairReactId: 3509

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11285, Prediction : 304.500000

Neg data

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

OrbPairId : 10188480, Prediction : 304.500000

TestCase: 528, OrbPairReactId: 1882

NumPos: 1, numNeg: 1

Pos data

CCC1([C:20]([Br+:21]1)(C)CC)C.[Br-:10]

OrbPairId : 8768, Prediction : 25.000000

Neg data

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

OrbPairId : 991354, Prediction : 26.000000

TestCase: 519, OrbPairReactId: 1838

NumPos: 1, numNeg: 3

Pos data

CN(C)[c:11]1[cH:10]cc(cc1)Br.[Br:20][Br:21]

OrbPairId : 8710, Prediction : 351.700000

Neg data

CN(C)[c:11]1[cH:10]cc(cc1)Br.[Br:21][Br:20]

OrbPairId : 1128934, Prediction : 351.700000

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

OrbPairId : 1144780, Prediction : 353.300000

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

OrbPairId : 1144931, Prediction : 353.300000

TestCase: 1016, OrbPairReactId: 2878

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9996, Prediction : 156.700000

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

OrbPairId : 9997, Prediction : 157.100000

Neg data

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

OrbPairId : 7137847, Prediction : 157.200000

TestCase: 774, OrbPairReactId: 3926

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 9538, Prediction : 422.900000

Neg data

c1ccc(cc1)[N+:21]#[N:20].c1c[cH:10][c:11](cc1)[OH:12]

OrbPairId : 3497703, Prediction : 425.600000

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

OrbPairId : 3072379, Prediction : 424.800000

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

OrbPairId : 3091437, Prediction : 422.900000

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

OrbPairId : 3478222, Prediction : 427.000000

TestCase: 905, OrbPairReactId: 2693

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9769, Prediction : 1784.100000

Neg data

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

OrbPairId : 5190254, Prediction : 1784.900000

TestCase: 1393, OrbPairReactId: 1864

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10661, Prediction : 93.100000

Neg data

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

OrbPairId : 7017712, Prediction : 93.100000

TestCase: 365, OrbPairReactId: 1511

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8409, Prediction : 444.000000

Neg data

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

OrbPairId : 178844, Prediction : 445.000000

TestCase: 1065, OrbPairReactId: 2970

NumPos: 1, numNeg: 2

Pos data

[H:20][N+:21](C)(C)c1ccccc1.[I-:10]

OrbPairId : 10116, Prediction : 517.100000

Neg data

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

OrbPairId : 5004268, Prediction : 517.900000

[H:20][N+:21](C)(C)[c:22]1[cH:23]cccc1.C[NH+](C)[c:11]1[cH:10]cc[cH:13][cH:12]1

OrbPairId : 5001774, Prediction : 518.000000