TestCase: 814, OrbPairReactId: 2523

NumPos: 1, numNeg: 1

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

OrbPairId : 9559, Prediction : 463.000000

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

OrbPairId : 3157030, Prediction : 464.000000

TestCase: 763, OrbPairReactId: 3915

NumPos: 1, numNeg: 1

Pos data
C[CH2:20][Br:21].[N-]=[N+]=[N-:10]

OrbPairId : 9468, Prediction : 42.700000

Neg data
C[CH2:20][Br:21].[N-:10]=[N+]=[N-]

OrbPairId : 2803832, Prediction : 42.700000

TestCase: 1820, OrbPairReactId: 3511

NumPos: 1, numNeg: 1

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

OrbPairId : 11549, Prediction : 1444.500000

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

OrbPairId : 11695070, Prediction : 1444.500000

TestCase: 1370, 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 : 10641, Prediction : 1831.000000
CCC(=O)N[c:13]1cc[cH:10][cH:11][c:12]1Br.[Br:20][Br:21]

OrbPairId : 10640, Prediction : 1829.500000

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

OrbPairId : 7230419, Prediction : 1829.500000

TestCase: 353, OrbPairReactId: 1566

NumPos: 1, numNeg: 1

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

OrbPairId : 8380, Prediction : 354.000000

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

OrbPairId : 117596, Prediction : 355.000000

TestCase: 1870, OrbPairReactId: 3722

NumPos: 1, numNeg: 1

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

OrbPairId : 11614, Prediction : 1001.800000

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

OrbPairId : 11676117, Prediction : 1002.800000

TestCase: 508, OrbPairReactId: 1815

NumPos: 2, numNeg: 10

Pos data
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.[Br:20][Br:21]

OrbPairId : 8686, Prediction : 550.500000
CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.[Br:20][Br:21]

OrbPairId : 8683, Prediction : 552.500000

Neg data
CC(=O)c1cc[c:13]2cc[cH:10][cH:11][c:12]2c1.[Br:20][Br:21]

OrbPairId : 1671499, Prediction : 557.900000
CC(=O)c1cc[c:13]2cc[cH:10][cH:11][c:12]2c1.[Br:21][Br:20]

OrbPairId : 1671663, Prediction : 557.900000
CC(=O)c1[cH:11][cH:10]c2ccccc2c1.[Br:20][Br:21]

OrbPairId : 2537510, Prediction : 554.500000
CC(=O)c1[cH:11][cH:10]c2ccccc2c1.[Br:21][Br:20]

OrbPairId : 2537640, Prediction : 554.500000
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.[Br:20][Br:21]

OrbPairId : 1329921, Prediction : 560.500000
CC(=O)[c:11]1ccc2ccccc2[cH:10]1.[Br:21][Br:20]

OrbPairId : 1330049, Prediction : 560.500000
CC(=O)c1ccc2cc[cH:11][cH:10]c2c1.[Br:21][Br:20]

OrbPairId : 2365242, Prediction : 550.500000
CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.[Br:21][Br:20]

OrbPairId : 1943945, Prediction : 552.500000
CC(=O)c1ccc2cc[cH:10][cH:11]c2c1.[Br:20][Br:21]

OrbPairId : 2243645, Prediction : 557.100000
CC(=O)c1ccc2cc[cH:10][cH:11]c2c1.[Br:21][Br:20]

OrbPairId : 2243773, Prediction : 557.100000

TestCase: 1646, OrbPairReactId: 3327

NumPos: 1, numNeg: 1

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

OrbPairId : 11019, Prediction : 1905.500000

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

OrbPairId : 10658740, Prediction : 1905.500000

TestCase: 472, OrbPairReactId: 1711

NumPos: 2, numNeg: 5

Pos data
C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.[Br:20][Br:21]

OrbPairId : 8563, Prediction : 460.000000
C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[Br:20][Br:21]

OrbPairId : 8560, Prediction : 455.300000

Neg data
Cc1cc[cH:10][c:11]2c1cccc2.[Br:20][Br:21]

OrbPairId : 1074672, Prediction : 458.500000
Cc1cc[cH:10][c:11]2c1cccc2.[Br:21][Br:20]

OrbPairId : 1074752, Prediction : 458.500000
C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[Br:21][Br:20]

OrbPairId : 707181, Prediction : 455.300000
C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.[Br:20][Br:21]

OrbPairId : 718832, Prediction : 455.700000
C[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2.[Br:21][Br:20]

OrbPairId : 718889, Prediction : 455.700000

TestCase: 971, OrbPairReactId: 2771

NumPos: 1, numNeg: 1

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

OrbPairId : 9867, Prediction : 123.800000

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

OrbPairId : 4413230, Prediction : 124.400000

TestCase: 1255, OrbPairReactId: 3090

NumPos: 2, numNeg: 1

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

OrbPairId : 10509, Prediction : 21.400000
[H-:10].[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl

OrbPairId : 10510, Prediction : 20.500000

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

OrbPairId : 6230739, Prediction : 20.800000

TestCase: 1385, OrbPairReactId: 3201

NumPos: 1, numNeg: 2

Pos data
CO[c:11]1[cH:10]cc(c(c1)[N+](=O)[O-])Br.[Br:20][Br:21]

OrbPairId : 10680, Prediction : 421.600000

Neg data
CO[c:11]1ccc(c([cH:10]1)[N+](=O)[O-])Br.[Br:20][Br:21]

OrbPairId : 6846068, Prediction : 422.100000
CO[c:11]1ccc(c([cH:10]1)[N+](=O)[O-])Br.[Br:21][Br:20]

OrbPairId : 6846114, Prediction : 422.100000

TestCase: 1842, OrbPairReactId: 3763

NumPos: 1, numNeg: 1

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

OrbPairId : 11698, Prediction : 1142.200000

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

OrbPairId : 11475377, Prediction : 1142.800000

TestCase: 552, OrbPairReactId: 1964

NumPos: 1, numNeg: 1

Pos data
C[C:20](=[NH2+:21])O.[OH2:10]

OrbPairId : 8868, Prediction : 120.000000

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

OrbPairId : 1274580, Prediction : 121.000000

TestCase: 739, OrbPairReactId: 3448

NumPos: 1, numNeg: 1

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

OrbPairId : 9397, Prediction : 801.200000

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

OrbPairId : 2677467, Prediction : 801.800000

TestCase: 717, OrbPairReactId: 1638

NumPos: 1, numNeg: 2

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

OrbPairId : 9383, Prediction : 421.400000

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

OrbPairId : 2482785, Prediction : 421.600000
CC[NH2:10].C[C:20](=[O:21])O

OrbPairId : 2435277, Prediction : 423.000000

TestCase: 621, OrbPairReactId: 2110

NumPos: 1, numNeg: 1

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

OrbPairId : 9062, Prediction : 446.300000

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

OrbPairId : 2550544, Prediction : 446.300000

TestCase: 1858, OrbPairReactId: 3592

NumPos: 1, numNeg: 1

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

OrbPairId : 11648, Prediction : 174.300000

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

OrbPairId : 11539660, Prediction : 174.500000

TestCase: 632, OrbPairReactId: 2134

NumPos: 2, numNeg: 1

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

OrbPairId : 9093, Prediction : 142.800000
[H:20][CH:21]1CC[C@@]([C@@H:22]1[Br:23])(C)Br.[NH2-:10]

OrbPairId : 9094, Prediction : 141.700000

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

OrbPairId : 2137415, Prediction : 143.200000

TestCase: 968, OrbPairReactId: 3521

NumPos: 2, numNeg: 1

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

OrbPairId : 9934, Prediction : 1223.900000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)NC.CC[O-:10]

OrbPairId : 9936, Prediction : 1224.400000

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

OrbPairId : 6234640, Prediction : 1224.700000

TestCase: 1162, OrbPairReactId: 1726

NumPos: 1, numNeg: 1

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

OrbPairId : 10294, Prediction : 613.000000

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

OrbPairId : 5632651, Prediction : 614.000000

TestCase: 660, OrbPairReactId: 2268

NumPos: 1, numNeg: 1

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

OrbPairId : 9252, Prediction : 87.500000

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

OrbPairId : 2364148, Prediction : 87.500000

TestCase: 398, OrbPairReactId: 1627

NumPos: 1, numNeg: 2

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

OrbPairId : 8457, Prediction : 609.400000

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

OrbPairId : 317864, Prediction : 611.000000
CCN[C:20](=[OH+:21])C=C.CC[OH:10]

OrbPairId : 315666, Prediction : 609.500000

TestCase: 336, OrbPairReactId: 1544

NumPos: 1, numNeg: 1

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

OrbPairId : 8356, Prediction : 387.500000

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

OrbPairId : 180303, Prediction : 387.500000

TestCase: 443, OrbPairReactId: 1728

NumPos: 1, numNeg: 1

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

OrbPairId : 8582, Prediction : 1281.200000

Neg data
C[O:12][C:11](=[O:10])C1CC[C:20](=[O+:21]CCO)CC1

OrbPairId : 669562, Prediction : 1281.400000

TestCase: 773, OrbPairReactId: 3924

NumPos: 1, numNeg: 21

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

OrbPairId : 9501, Prediction : 97.600000

Neg data
[H:20][c:21]1cccc([c:22]1[N+:23](=O)[O-])Cl.CC[O-:10]

OrbPairId : 2891800, Prediction : 117.000000
[H:20][c:21]1ccc[c:23]([c:22]1[N+](=O)[O-])Cl.CC[O-:10]

OrbPairId : 2891430, Prediction : 108.600000
[H:20][c:21]1[cH:22][cH:23]c(c(c1)Cl)[N+](=O)[O-].CC[O-:10]

OrbPairId : 2889867, Prediction : 104.900000
[H:20][c:21]1cccc(c1[N+](=O)[O-])Cl.CC[O-:10]

OrbPairId : 2894823, Prediction : 113.300000
[H:20][c:21]1ccc(c(c1)Cl)[N+](=O)[O-].CC[O-:10]

OrbPairId : 2895034, Prediction : 114.100000
CC[O-:10].c1cc[c:21]([c:20](c1)[N+](=O)[O-])Cl

OrbPairId : 2891194, Prediction : 112.100000
CC[O-:10].c1[cH:23][cH:22][c:21]([c:20](c1)[N+](=O)[O-])Cl

OrbPairId : 2892793, Prediction : 105.100000
CC[O-:10].[cH:23]1cc[c:20]([c:21]([cH:22]1)[N+](=O)[O-])Cl

OrbPairId : 2890508, Prediction : 99.000000
CC[O-:10].c1[cH:20][cH:21][c:22](c(c1)[N+](=O)[O-])[Cl:23]

OrbPairId : 2892311, Prediction : 109.700000
CC[O-:10].c1[cH:20][cH:21]c(c(c1)[N+](=O)[O-])Cl

OrbPairId : 2893187, Prediction : 99.000000
CC[O-:10].[cH:21]1ccc(c([cH:20]1)[N+](=O)[O-])Cl

OrbPairId : 2890381, Prediction : 98.100000
CC[O-:10].c1cc[c:21](c(c1)[N+](=O)[O-])[Cl:20]

OrbPairId : 2894103, Prediction : 108.200000
c1ccc(c(c1)[N+](=O)[O-:10])Cl.c1cc[c:21](c(c1)[N+](=O)[O-])[Cl:20]

OrbPairId : 3421581, Prediction : 99.700000
[H:20][c:21]1cccc([c:22]1[N+:23](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-:10])Cl

OrbPairId : 3416641, Prediction : 115.200000
[H:20][c:21]1ccc[c:23]([c:22]1[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-:10])Cl

OrbPairId : 3415775, Prediction : 102.100000
[H:20][c:21]1[cH:22][cH:23]c(c(c1)Cl)[N+](=O)[O-].c1ccc(c(c1)[N+](=O)[O-:10])Cl

OrbPairId : 3412441, Prediction : 98.600000
[H:20][c:21]1cccc(c1[N+](=O)[O-])Cl.c1ccc(c(c1)[N+](=O)[O-:10])Cl

OrbPairId : 3423107, Prediction : 106.700000
[H:20][c:21]1ccc(c(c1)Cl)[N+](=O)[O-].c1ccc(c(c1)[N+](=O)[O-:10])Cl

OrbPairId : 3423540, Prediction : 107.800000
c1ccc(c(c1)[N+](=O)[O-:10])Cl.c1cc[c:21]([c:20](c1)[N+](=O)[O-])Cl

OrbPairId : 3415242, Prediction : 106.200000
c1ccc(c(c1)[N+](=O)[O-:10])Cl.c1[cH:23][cH:22][c:21]([c:20](c1)[N+](=O)[O-])Cl

OrbPairId : 3418806, Prediction : 101.200000
c1ccc(c(c1)[N+](=O)[O-:10])Cl.c1[cH:20][cH:21][c:22](c(c1)[N+](=O)[O-])[Cl:23]

OrbPairId : 3417777, Prediction : 104.000000

TestCase: 1057, OrbPairReactId: 3442

NumPos: 1, numNeg: 1

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

OrbPairId : 10089, Prediction : 2089.200000

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

OrbPairId : 5408176, Prediction : 2089.200000

TestCase: 1209, OrbPairReactId: 2838

NumPos: 1, numNeg: 1

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

OrbPairId : 10455, Prediction : 1638.100000

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

OrbPairId : 6242455, Prediction : 1638.600000

TestCase: 1646, OrbPairReactId: 3326

NumPos: 1, numNeg: 1

Pos data
C[CH+:20]C.CO[c:11]1ccc2ccccc2[cH:10]1

OrbPairId : 11018, Prediction : 508.400000

Neg data
C[CH+:20]C.COc1ccc2[cH:11][cH:10]ccc2c1

OrbPairId : 9198191, Prediction : 509.100000

TestCase: 1579, OrbPairReactId: 2016

NumPos: 1, numNeg: 1

Pos data
CC[C:20](=[NH2+:21])O.[OH2:10]

OrbPairId : 10859, Prediction : 129.900000

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

OrbPairId : 7840126, Prediction : 131.000000

TestCase: 839, OrbPairReactId: 3959

NumPos: 1, numNeg: 5

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

OrbPairId : 9614, Prediction : 803.400000

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

OrbPairId : 3391582, Prediction : 807.800000
[CH2-:10]c1ccncc1.[CH2-][c:22]1[cH:23]cn[cH:20][cH:21]1

OrbPairId : 3381626, Prediction : 806.800000
[CH2-:10][c:20]1[cH:21][cH:22][n:23]cc1

OrbPairId : 3383494, Prediction : 804.800000
[CH2-:12][c:11]1[cH:10][cH:20][n:21]cc1

OrbPairId : 3392752, Prediction : 806.600000
C[C:20](=[O:21])C.[CH2-:12][c:11]1[cH:10]cncc1

OrbPairId : 3389182, Prediction : 806.500000

TestCase: 802, OrbPairReactId: 2513

NumPos: 1, numNeg: 1

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

OrbPairId : 9547, Prediction : 177.400000

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

OrbPairId : 3135264, Prediction : 177.600000

TestCase: 275, OrbPairReactId: 1418

NumPos: 1, numNeg: 1

Pos data
C=[C+:20]c1ccccc1.[Br-:10]

OrbPairId : 8211, Prediction : 127.000000

Neg data
C=[C+:20]c1c[cH:11][cH:10]cc1

OrbPairId : 170853, Prediction : 127.200000

TestCase: 1370, OrbPairReactId: 1881

NumPos: 1, numNeg: 3

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

OrbPairId : 10639, Prediction : 1757.300000

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

OrbPairId : 7241841, Prediction : 1757.300000
CCC(=O)N[c:13]1[cH:12][cH:11][c:10](cc1)Br.[Br:20][Br:21]

OrbPairId : 7258022, Prediction : 1757.700000
CCC(=O)N[c:13]1[cH:12][cH:11][c:10](cc1)Br.[Br:21][Br:20]

OrbPairId : 7258130, Prediction : 1757.700000

TestCase: 793, OrbPairReactId: 3525

NumPos: 2, numNeg: 1

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

OrbPairId : 9529, Prediction : 882.400000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)N(C)C.CC[O-:10]

OrbPairId : 9530, Prediction : 883.200000

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

OrbPairId : 5443756, Prediction : 883.300000

TestCase: 595, OrbPairReactId: 2105

NumPos: 1, numNeg: 2

Pos data
[H:20][OH2+:21].C[C:10]#[C:11]c1ccccc1

OrbPairId : 9057, Prediction : 409.100000

Neg data
[H:20][OH2+:21].CC#C[c:13]1[cH:12][cH:11][cH:10]cc1

OrbPairId : 1862432, Prediction : 410.000000
[H:20][OH2+:21].C[C:11]#[C:10]c1ccccc1

OrbPairId : 1703365, Prediction : 410.600000

TestCase: 841, OrbPairReactId: 3960

NumPos: 1, numNeg: 1

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

OrbPairId : 9596, Prediction : 185.800000

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

OrbPairId : 3301996, Prediction : 187.000000

TestCase: 643, OrbPairReactId: 2190

NumPos: 1, numNeg: 1

Pos data
[H:20][C:21]1(C(=O)CC[C:22]1=[O:23])C.[NH2-:10]

OrbPairId : 9161, Prediction : 80.500000

Neg data
[H:20][C:21]1([C:22](=[O:23])CCC1=O)C.[NH2-:10]

OrbPairId : 1873067, Prediction : 80.500000

TestCase: 1741, OrbPairReactId: 3458

NumPos: 1, numNeg: 1

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

OrbPairId : 11211, Prediction : 2010.100000

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

OrbPairId : 10044947, Prediction : 2010.100000

TestCase: 890, OrbPairReactId: 3992

NumPos: 1, numNeg: 1

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

OrbPairId : 9727, Prediction : 190.100000

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

OrbPairId : 3608353, Prediction : 190.900000

TestCase: 1668, OrbPairReactId: 3395

NumPos: 1, numNeg: 1

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

OrbPairId : 11115, Prediction : 1532.500000

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

OrbPairId : 8809980, Prediction : 1532.500000

TestCase: 552, OrbPairReactId: 1968

NumPos: 1, numNeg: 1

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

OrbPairId : 8873, Prediction : 56.400000

Neg data
[H:20][OH2+:21].CC#[N:10]

OrbPairId : 1231807, Prediction : 56.400000

TestCase: 418, OrbPairReactId: 1667

NumPos: 1, numNeg: 3

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

OrbPairId : 8499, Prediction : 601.400000

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

OrbPairId : 1084079, Prediction : 603.100000
C[CH+:20]C.CC(C)(C)[c:11]1[cH:10]cccc1

OrbPairId : 869753, Prediction : 603.400000
C[CH+:20]C.CC(C)(C)c1ccc[cH:11][cH:10]1

OrbPairId : 1299013, Prediction : 601.800000

TestCase: 552, OrbPairReactId: 1966

NumPos: 1, numNeg: 1

Pos data
C[C:20]#[NH+:21].[OH2:10]

OrbPairId : 8871, Prediction : 47.800000

Neg data
[H:20][N+:21]#CC.[OH2:10]

OrbPairId : 1231692, Prediction : 49.000000

TestCase: 1957, OrbPairReactId: 3814

NumPos: 2, numNeg: 2

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

OrbPairId : 11788, Prediction : 286.300000
[cH:10]1[cH:11][cH:12][c:13](cc1)Br.[N+:20](=O)=[O:21]

OrbPairId : 11787, Prediction : 285.500000

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

OrbPairId : 12077011, Prediction : 286.300000
[cH:10]1[cH:11][cH:12][c:13](cc1)Br.[N+:20](=[O:21])=O

OrbPairId : 12083874, Prediction : 285.500000

TestCase: 1092, OrbPairReactId: 4004

NumPos: 1, numNeg: 1

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

OrbPairId : 10209, Prediction : 47.200000

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

OrbPairId : 5112079, Prediction : 47.200000

TestCase: 557, OrbPairReactId: 1932

NumPos: 1, numNeg: 1

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

OrbPairId : 8823, Prediction : 404.000000

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

OrbPairId : 1378823, Prediction : 405.000000

TestCase: 1563, OrbPairReactId: 2052

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10]

OrbPairId : 10739, Prediction : 128.800000

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

OrbPairId : 7456143, Prediction : 130.000000

TestCase: 1370, 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 : 10636, Prediction : 1447.900000
CCC(=O)N[c:11]1[cH:10]cccc1.[Br:20][Br:21]

OrbPairId : 10637, Prediction : 1449.100000

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

OrbPairId : 7254242, Prediction : 1447.900000
CCC(=O)N[c:11]1[cH:10]cccc1.[Br:21][Br:20]

OrbPairId : 7238193, Prediction : 1449.100000

TestCase: 1579, OrbPairReactId: 2014

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].CC[C:1]#[N:10]

OrbPairId : 10856, Prediction : 70.400000

Neg data
[H:20][OH2+:21].CCC#[N:10]

OrbPairId : 7820389, Prediction : 70.400000

TestCase: 1022, OrbPairReactId: 2881

NumPos: 1, numNeg: 1

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

OrbPairId : 10000, Prediction : 123.600000

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

OrbPairId : 4563493, Prediction : 124.900000

TestCase: 443, OrbPairReactId: 1730

NumPos: 1, numNeg: 3

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

OrbPairId : 8586, Prediction : 768.500000

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

OrbPairId : 949148, Prediction : 770.500000
[H:20][O+:21]=C1CCC(CC1)C(=O)OC.C(C[OH:10])O

OrbPairId : 936786, Prediction : 770.500000
COC(=O)C1CC[C:20](=[OH+:21])CC1.C(CO)[OH:10]

OrbPairId : 947994, Prediction : 768.500000

TestCase: 1535, OrbPairReactId: 3236

NumPos: 1, numNeg: 7

Pos data
C[C+:20]=O.CC(=O)c1cccc2c1cc[cH:11][cH:10]2

OrbPairId : 10749, Prediction : 909.400000

Neg data
C[C+:20]=O.CC(=O)c1cc[cH:10][c:11]2c1cccc2

OrbPairId : 7814817, Prediction : 915.400000
C[C+:20]=O.CC(=O)[c:13]1cccc2[c:12]1[cH:11][cH:10]cc2

OrbPairId : 7490121, Prediction : 909.700000
C[C+:20]=O.CC(=O)[c:13]1cc[cH:10][c:11]2[c:12]1cccc2

OrbPairId : 7480198, Prediction : 909.800000
C[C+:20]=O.CC(=O)c1[cH:11][cH:10]cc2c1cccc2

OrbPairId : 7878778, Prediction : 911.200000
C[C+:20]=O.CC(=O)c1cccc2c1[cH:10][cH:11]cc2

OrbPairId : 7546430, Prediction : 910.700000
C[C+:20]=O.CC(=O)c1cccc2c1cc[cH:10][cH:11]2

OrbPairId : 7650193, Prediction : 913.300000
C[C+:20]=O.CC(=O)c1cccc2c1[cH:11][cH:10]cc2

OrbPairId : 7587639, Prediction : 914.300000

TestCase: 1140, OrbPairReactId: 3136

NumPos: 1, numNeg: 3

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

OrbPairId : 10272, Prediction : 121.500000

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

OrbPairId : 5504287, Prediction : 124.000000
[H:20][CH:21]([CH2:22][Br:23])[O-].C(CBr)[O-:10]

OrbPairId : 5504327, Prediction : 122.900000
C([CH2:20][Br:21])[O-]

OrbPairId : 5502190, Prediction : 121.600000

TestCase: 1092, OrbPairReactId: 4005

NumPos: 1, numNeg: 2

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

OrbPairId : 10210, Prediction : 780.600000

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

OrbPairId : 5117172, Prediction : 782.000000
[H:20][CH:21](CC(=O)OCC)[C:22](=[O:23])C.C[O-:10]

OrbPairId : 5118941, Prediction : 782.900000

TestCase: 1156, OrbPairReactId: 1697

NumPos: 1, numNeg: 1

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

OrbPairId : 10330, Prediction : 218.500000

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

OrbPairId : 5712270, Prediction : 218.500000

TestCase: 508, OrbPairReactId: 1820

NumPos: 1, numNeg: 1

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

OrbPairId : 8689, Prediction : 482.500000

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

OrbPairId : 754785, Prediction : 482.500000

TestCase: 312, OrbPairReactId: 1500

NumPos: 1, numNeg: 1

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

OrbPairId : 8308, Prediction : 262.300000

Neg data
[H:20][N+:21]#CC=C.CC[NH2:10]

OrbPairId : 124928, Prediction : 262.700000

TestCase: 373, OrbPairReactId: 1613

NumPos: 1, numNeg: 1

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

OrbPairId : 8440, Prediction : 120.000000

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

OrbPairId : 185680, Prediction : 121.000000

TestCase: 1579, OrbPairReactId: 2013

NumPos: 1, numNeg: 2

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

OrbPairId : 10854, Prediction : 364.300000

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

OrbPairId : 7824610, Prediction : 365.800000
[H:20][OH2+:21].CCC(=[NH:10])O

OrbPairId : 7817595, Prediction : 364.300000

TestCase: 1930, OrbPairReactId: 3773

NumPos: 2, numNeg: 4

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

OrbPairId : 11752, Prediction : 92.300000
[H:20][O:21]C.[C-]#CC[O-:10]

OrbPairId : 11753, Prediction : 94.100000

Neg data
[C-]#[C:21][CH2:20][O-:10]

OrbPairId : 11868441, Prediction : 95.500000
[H:20][CH:21](C#[C-])[O-].[C-]#CC[O-:10]

OrbPairId : 11868983, Prediction : 94.200000
[C-:10]#[C:21][CH2:20][O-]

OrbPairId : 11857026, Prediction : 94.800000
[H:20][O:21]C.C[OH:10]

OrbPairId : 11852336, Prediction : 96.100000

TestCase: 1043, OrbPairReactId: 2909

NumPos: 1, numNeg: 1

Pos data
CC1[C:20]([Br+:21]1)(C)C.[OH2:10]

OrbPairId : 10038, Prediction : 73.100000

Neg data
C[CH:20]1C([Br+:21]1)(C)C.[OH2:10]

OrbPairId : 4711487, Prediction : 73.900000

TestCase: 1820, OrbPairReactId: 3595

NumPos: 1, numNeg: 1

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

OrbPairId : 11553, Prediction : 251.100000

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

OrbPairId : 11216873, Prediction : 251.100000

TestCase: 717, OrbPairReactId: 2295

NumPos: 1, numNeg: 1

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

OrbPairId : 9375, Prediction : 165.300000

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

OrbPairId : 2443831, Prediction : 165.700000

TestCase: 1264, OrbPairReactId: 3077

NumPos: 1, numNeg: 1

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

OrbPairId : 10486, Prediction : 32.500000

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

OrbPairId : 6293676, Prediction : 32.500000

TestCase: 477, OrbPairReactId: 1760

NumPos: 1, numNeg: 1

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

OrbPairId : 8623, Prediction : 319.000000

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

OrbPairId : 605510, Prediction : 320.000000

TestCase: 828, OrbPairReactId: 3069

NumPos: 1, numNeg: 2

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

OrbPairId : 9581, Prediction : 68.500000

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

OrbPairId : 3269822, Prediction : 69.700000
[H:20][CH:21](CC[O-])[CH2:22][Br:23].C(CCBr)C[O-:10]

OrbPairId : 3270018, Prediction : 68.800000

TestCase: 717, OrbPairReactId: 1634

NumPos: 1, numNeg: 2

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

OrbPairId : 9384, Prediction : 473.300000

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

OrbPairId : 2441043, Prediction : 475.000000
CC[NH2:10].[CH2:20]=[CH:21][C:22](=[O:23])O

OrbPairId : 2441134, Prediction : 473.400000

TestCase: 950, OrbPairReactId: 4029

NumPos: 1, numNeg: 1

Pos data
[CH2-:10]c1ccccn1.[CH2:20]=[O:21]

OrbPairId : 9848, Prediction : 512.100000

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

OrbPairId : 4109727, Prediction : 512.900000

TestCase: 353, OrbPairReactId: 1565

NumPos: 1, numNeg: 1

Pos data
CCO[C:20](CCC(=O)OC(=O)C)([OH:10])[Cl:21]

OrbPairId : 8379, Prediction : 675.100000

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

OrbPairId : 202953, Prediction : 675.900000

TestCase: 305, OrbPairReactId: 1485

NumPos: 1, numNeg: 2

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

OrbPairId : 8287, Prediction : 443.500000

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

OrbPairId : 325099, Prediction : 443.800000
[H:20][Br:21].C[C:11]#[C:10]c1ccccc1

OrbPairId : 140732, Prediction : 445.500000

TestCase: 538, OrbPairReactId: 1891

NumPos: 1, numNeg: 1

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

OrbPairId : 8778, Prediction : 21.300000

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

OrbPairId : 1122300, Prediction : 21.700000

TestCase: 989, OrbPairReactId: 2824

NumPos: 1, numNeg: 1

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

OrbPairId : 9929, Prediction : 182.500000

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

OrbPairId : 5454325, Prediction : 182.500000

TestCase: 881, OrbPairReactId: 3982

NumPos: 1, numNeg: 1

Pos data
[H:20][CH:21]([C:22](=[O:23])c1cccc(c1)Br)C(C)(c2cccc(c2)Br)O.CC[O-:10]

OrbPairId : 9756, Prediction : 2034.100000

Neg data
[H:20][O:21]C(C)(CC(=O)c1cccc(c1)Br)c2cccc(c2)Br.CC[O-:10]

OrbPairId : 8692798, Prediction : 2034.900000

TestCase: 854, OrbPairReactId: 2595

NumPos: 1, numNeg: 1

Pos data
[CH3:20][Br:21].[CH2:10]=[CH:11][N:12]1CCCCC1

OrbPairId : 9649, Prediction : 407.000000

Neg data
[CH3:20][Br:21].C=C[N:10]1CCCCC1

OrbPairId : 3488816, Prediction : 408.000000

TestCase: 606, OrbPairReactId: 3855

NumPos: 1, numNeg: 1

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

OrbPairId : 9105, Prediction : 268.500000

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

OrbPairId : 1726987, Prediction : 268.500000

TestCase: 508, OrbPairReactId: 1819

NumPos: 1, numNeg: 1

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

OrbPairId : 8688, Prediction : 482.500000

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

OrbPairId : 3287382, Prediction : 482.500000

TestCase: 1811, OrbPairReactId: 3654

NumPos: 1, numNeg: 1

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

OrbPairId : 11487, Prediction : 430.500000

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

OrbPairId : 11155753, Prediction : 430.500000

TestCase: 552, OrbPairReactId: 1911

NumPos: 1, numNeg: 1

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

OrbPairId : 8875, Prediction : 167.500000

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

OrbPairId : 1260898, Prediction : 167.500000

TestCase: 1385, OrbPairReactId: 3200

NumPos: 1, numNeg: 7

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

OrbPairId : 10679, Prediction : 503.700000

Neg data
COc1cc([cH:11][cH:10]c1Br)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7034620, Prediction : 506.100000
COc1cc([cH:11][cH:10]c1Br)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7034716, Prediction : 506.100000
COc1[cH:10][c:11](ccc1Br)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7213415, Prediction : 508.500000
COc1[cH:10][c:11](ccc1Br)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7213518, Prediction : 508.500000
COc1cc([cH:10][cH:11]c1Br)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7082957, Prediction : 503.700000
COc1cc([cH:10][cH:11]c1Br)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7083053, Prediction : 503.700000
CO[c:13]1cc([cH:10][cH:11][c:12]1Br)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 6975254, Prediction : 503.700000

TestCase: 576, OrbPairReactId: 2052

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].C[N:12](C)[CH:11]=[CH2:10]

OrbPairId : 8986, Prediction : 223.000000

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

OrbPairId : 1507988, Prediction : 224.000000

TestCase: 1385, OrbPairReactId: 3199

NumPos: 2, numNeg: 4

Pos data
CO[c:11]1[cH:10]ccc(c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 10678, Prediction : 476.300000
CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 10677, Prediction : 474.700000

Neg data
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7072432, Prediction : 479.300000
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7072516, Prediction : 479.300000
CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 6947791, Prediction : 477.000000
CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 6947884, Prediction : 477.000000

TestCase: 1579, OrbPairReactId: 2011

NumPos: 1, numNeg: 2

Pos data
CC[C:20]#[NH+:21].[OH2:10]

OrbPairId : 10851, Prediction : 59.400000

Neg data
[H:20][CH:21](C)[C:22]#[NH+:23].[OH2:10]

OrbPairId : 7817963, Prediction : 59.600000
[H:20][N+:21]#CCC.[OH2:10]

OrbPairId : 7818171, Prediction : 61.000000

TestCase: 407, OrbPairReactId: 1653

NumPos: 1, numNeg: 2

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

OrbPairId : 8485, Prediction : 349.300000

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

OrbPairId : 334868, Prediction : 349.800000
[H:20][O+:21]=C(C=C)O.CC[OH:10]

OrbPairId : 336378, Prediction : 350.900000

TestCase: 518, OrbPairReactId: 1816

NumPos: 1, numNeg: 1

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

OrbPairId : 8684, Prediction : 434.500000

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

OrbPairId : 1291098, Prediction : 434.500000

TestCase: 1568, OrbPairReactId: 1528

NumPos: 2, numNeg: 1

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

OrbPairId : 10973, Prediction : 491.100000
C[CH+:20]C.[cH:10]1[cH:11][cH:12][c:13](cc1)Br

OrbPairId : 10972, Prediction : 490.400000

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

OrbPairId : 7617983, Prediction : 491.200000

TestCase: 1969, OrbPairReactId: 3816

NumPos: 2, numNeg: 3

Pos data
C[c:13]1[cH:12][cH:11][cH:10]c2c1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 11791, Prediction : 205.000000
C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 11790, Prediction : 200.500000

Neg data
Cc1cc[cH:10][c:11]2c1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 12588958, Prediction : 203.300000
Cc1cc[cH:10][c:11]2c1cccc2.[N+:20](=[O:21])=O

OrbPairId : 12588918, Prediction : 203.300000
C[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[N+:20](=[O:21])=O

OrbPairId : 12214407, Prediction : 200.500000

TestCase: 305, OrbPairReactId: 1484

NumPos: 1, numNeg: 1

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

OrbPairId : 8286, Prediction : 218.300000

Neg data
CC=[C+:20]c1c[cH:11][cH:10]cc1

OrbPairId : 499820, Prediction : 218.500000

TestCase: 1209, OrbPairReactId: 3566

NumPos: 1, numNeg: 1

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

OrbPairId : 10457, Prediction : 2634.200000

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

OrbPairId : 7007677, Prediction : 2634.800000

TestCase: 998, OrbPairReactId: 2850

NumPos: 1, numNeg: 1

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

OrbPairId : 9961, Prediction : 177.300000

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

OrbPairId : 4708467, Prediction : 178.100000

TestCase: 457, OrbPairReactId: 1739

NumPos: 1, numNeg: 1

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

OrbPairId : 8595, Prediction : 836.100000

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

OrbPairId : 586419, Prediction : 836.900000

TestCase: 609, OrbPairReactId: 2174

NumPos: 1, numNeg: 1

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

OrbPairId : 9141, Prediction : 347.500000

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

OrbPairId : 1985274, Prediction : 347.500000

TestCase: 574, OrbPairReactId: 3843

NumPos: 1, numNeg: 1

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

OrbPairId : 8971, Prediction : 384.100000

Neg data
[H:20][OH2+:21].CCC([OH:10])OC

OrbPairId : 1540313, Prediction : 384.900000

TestCase: 660, OrbPairReactId: 2139

NumPos: 1, numNeg: 1

Pos data
[H:20][NH2:21].Cc1cccc([c-:10]1)N

OrbPairId : 9256, Prediction : 600.400000

Neg data
[H:20][NH2:21].Cc1cc[cH:10][c:11]([c-:12]1)N

OrbPairId : 2069865, Prediction : 600.600000

TestCase: 1696, OrbPairReactId: 3439

NumPos: 1, numNeg: 1

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

OrbPairId : 11190, Prediction : 794.400000

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

OrbPairId : 9349185, Prediction : 794.600000

TestCase: 1530, OrbPairReactId: 3226

NumPos: 2, numNeg: 1

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

OrbPairId : 10723, Prediction : 456.500000
C[C+:20]=O.[cH:10]1[cH:11][cH:12][c:13](cc1)Br

OrbPairId : 10722, Prediction : 456.300000

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

OrbPairId : 7328781, Prediction : 456.700000

TestCase: 1673, OrbPairReactId: 3404

NumPos: 1, numNeg: 1

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

OrbPairId : 11131, Prediction : 2073.200000

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

OrbPairId : 11363872, Prediction : 2073.200000

TestCase: 1579, OrbPairReactId: 2010

NumPos: 1, numNeg: 1

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

OrbPairId : 10849, Prediction : 181.500000

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

OrbPairId : 7846866, Prediction : 181.500000

TestCase: 1628, OrbPairReactId: 1723

NumPos: 1, numNeg: 1

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

OrbPairId : 10949, Prediction : 1386.000000

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

OrbPairId : 8441704, Prediction : 1387.000000

TestCase: 1293, OrbPairReactId: 2538

NumPos: 1, numNeg: 1

Pos data
C[C:20]1(OCC(=O)[O:21]1)[O-:10]

OrbPairId : 10553, Prediction : 54.400000

Neg data
C[C:20]1([O:21]CC(=O)O1)[O-:10]

OrbPairId : 6515512, Prediction : 54.600000

TestCase: 552, OrbPairReactId: 1962

NumPos: 1, numNeg: 2

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

OrbPairId : 8866, Prediction : 284.700000

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

OrbPairId : 1260489, Prediction : 285.000000
[H:20][OH2+:21].CC(=[NH:10])O

OrbPairId : 1249549, Prediction : 284.700000

TestCase: 431, OrbPairReactId: 1694

NumPos: 1, numNeg: 1

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

OrbPairId : 8541, Prediction : 412.000000

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

OrbPairId : 391483, Prediction : 413.000000

TestCase: 1636, OrbPairReactId: 3306

NumPos: 1, numNeg: 1

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

OrbPairId : 10985, Prediction : 2083.500000

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

OrbPairId : 8216073, Prediction : 2083.500000

TestCase: 336, OrbPairReactId: 1546

NumPos: 1, numNeg: 1

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

OrbPairId : 8358, Prediction : 273.200000

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

OrbPairId : 149615, Prediction : 273.800000

TestCase: 574, OrbPairReactId: 2039

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].COC[CH:11]=[CH2:10]

OrbPairId : 8968, Prediction : 407.000000

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

OrbPairId : 1478585, Prediction : 408.000000

TestCase: 1791, OrbPairReactId: 3468

NumPos: 1, numNeg: 1

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

OrbPairId : 11434, Prediction : 357.400000

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

OrbPairId : 10864986, Prediction : 357.600000

TestCase: 1008, OrbPairReactId: 2867

NumPos: 1, numNeg: 1

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

OrbPairId : 9983, Prediction : 187.500000

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

OrbPairId : 5141043, Prediction : 187.500000

TestCase: 1209, OrbPairReactId: 3567

NumPos: 1, numNeg: 9

Pos data
[H:20][CH2:21][CH:22]=[CH:23][C:24](=[O:25])C.CC[O-:10]

OrbPairId : 10454, Prediction : 689.200000

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

OrbPairId : 5963244, Prediction : 691.000000
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10]

OrbPairId : 5961622, Prediction : 691.900000
[H:20][C:21](=CC)[C:22](=[O:23])C.CC[O-:10]

OrbPairId : 5962632, Prediction : 698.000000
[H:20][CH2:21][C:22](=[O:23])C=CC.CC[O-:10]

OrbPairId : 5962716, Prediction : 695.400000
[H:20][CH2:21]C(=O)C=CC.CC[O-:10]

OrbPairId : 5963449, Prediction : 690.000000
[H:20][C:21](=CC)C(=O)C.CC[O-:10]

OrbPairId : 5963375, Prediction : 694.800000
[H:20][C:21](=CC(=O)C)C.CC[O-:10]

OrbPairId : 5963313, Prediction : 695.500000
CC[O-:10].CC=C[C:20](=[O:21])C

OrbPairId : 5962463, Prediction : 695.000000
CC[O-:10].C[CH:20]=[CH:21][C:22](=[O:23])C

OrbPairId : 5962544, Prediction : 694.200000

TestCase: 802, OrbPairReactId: 2510

NumPos: 1, numNeg: 1

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

OrbPairId : 9544, Prediction : 218.100000

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

OrbPairId : 3031502, Prediction : 218.100000