Misranked Orb Pair Display

TestCase: 1391, OrbPairReactId: 1711

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 10645, Prediction : 112.800000

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

OrbPairId : 10644, Prediction : 108.100000

Neg data

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

OrbPairId : 7141999, Prediction : 111.600000

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

OrbPairId : 7142038, Prediction : 111.600000

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

OrbPairId : 6894832, Prediction : 108.100000

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

OrbPairId : 6902362, Prediction : 108.300000

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

OrbPairId : 6902406, Prediction : 108.300000

TestCase: 599, OrbPairReactId: 2197

NumPos: 1, numNeg: 1

Pos data

[H:20][OH+:21]C1(c2ccccc2C(=O)N1CCC)O.[OH2:10]

OrbPairId : 9168, Prediction : 474.000000

Neg data

CCCN1C(=O)c2ccccc2[C:20]1([OH2+:21])[OH:10]

OrbPairId : 3158513, Prediction : 474.300000

TestCase: 1071, OrbPairReactId: 2992

NumPos: 1, numNeg: 1

Pos data

[H:20][NH+:21](C)Cc1ccccc1.[I-:10]

OrbPairId : 10139, Prediction : 662.200000

Neg data

[H:20][NH+:21](C)Cc1ccccc1.C[NH2+]C[c:11]1[cH:10]cc[cH:13][cH:12]1

OrbPairId : 5453709, Prediction : 662.500000

TestCase: 1792, OrbPairReactId: 3631

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11456, Prediction : 1318.400000

Neg data

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

OrbPairId : 12834634, Prediction : 1318.600000

TestCase: 1719, OrbPairReactId: 3482

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11247, Prediction : 1097.500000

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

OrbPairId : 11251, Prediction : 1097.600000

Neg data

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

OrbPairId : 11771332, Prediction : 1098.700000

TestCase: 514, OrbPairReactId: 1825

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8695, Prediction : 978.500000

Neg data

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

OrbPairId : 807079, Prediction : 978.500000

TestCase: 1676, OrbPairReactId: 3410

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11143, Prediction : 333.500000

Neg data

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

OrbPairId : 9057175, Prediction : 335.000000

TestCase: 1108, OrbPairReactId: 3437

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10241, Prediction : 69.600000

Neg data

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

OrbPairId : 5322808, Prediction : 73.000000

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

OrbPairId : 5322728, Prediction : 71.100000

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

OrbPairId : 5301644, Prediction : 71.800000

TestCase: 524, OrbPairReactId: 1854

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8732, Prediction : 915.700000

Neg data

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

OrbPairId : 1206332, Prediction : 915.700000

c1cc([c:11]([cH:10][c:20]1[Br:21])[Br:12])O

OrbPairId : 1331124, Prediction : 915.800000

TestCase: 902, OrbPairReactId: 3999

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 9748, Prediction : 223.300000

Neg data

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

OrbPairId : 3639135, Prediction : 227.700000

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

OrbPairId : 3638911, Prediction : 227.700000

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

OrbPairId : 3637060, Prediction : 231.400000

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

OrbPairId : 3637682, Prediction : 223.300000

CC[O-:10].c1cc(c[cH:21][c:20]1[N+](=O)[O-])I

OrbPairId : 3638152, Prediction : 223.800000

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

OrbPairId : 3636411, Prediction : 226.500000

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

OrbPairId : 3636652, Prediction : 231.400000

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

OrbPairId : 4087024, Prediction : 229.900000

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

OrbPairId : 4086081, Prediction : 228.400000

TestCase: 1240, OrbPairReactId: 3059

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10459, Prediction : 34.500000

Neg data

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

OrbPairId : 8244724, Prediction : 34.500000

TestCase: 1813, OrbPairReactId: 3529

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11537, Prediction : 417.400000

Neg data

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

OrbPairId : 11220879, Prediction : 419.000000

TestCase: 1242, OrbPairReactId: 3986

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10491, Prediction : 302.900000

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

OrbPairId : 10490, Prediction : 301.500000

Neg data

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

OrbPairId : 6306032, Prediction : 301.500000

TestCase: 1144, OrbPairReactId: 3450

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10291, Prediction : 279.200000

Neg data

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

OrbPairId : 5601239, Prediction : 281.900000

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

OrbPairId : 5602193, Prediction : 280.500000

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

OrbPairId : 5601092, Prediction : 280.400000

TestCase: 555, OrbPairReactId: 1538

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8863, Prediction : 260.400000

Neg data

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

OrbPairId : 1277215, Prediction : 262.000000

TestCase: 614, OrbPairReactId: 1901

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9131, Prediction : 310.100000

Neg data

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

OrbPairId : 1789729, Prediction : 310.100000

TestCase: 869, OrbPairReactId: 3978

NumPos: 1, numNeg: 1

Pos data

[H:20][CH2:21][C:22](=[O:23])c1ccccc1Cl.CC[O-:10]

OrbPairId : 9739, Prediction : 293.600000

Neg data

CC[O-:10].C[C:20](=[O:21])c1ccccc1Cl

OrbPairId : 3485522, Prediction : 294.200000

TestCase: 1590, OrbPairReactId: 3388

NumPos: 1, numNeg: 1

Pos data

C[C:20]([NH2+:21]C(Cc1ccccc1)C(=O)O)(O)[OH:10]

OrbPairId : 11105, Prediction : 2584.500000

Neg data

C[C:20]([NH2+:21]C(Cc1ccccc1)C(=O)O)([OH:10])O

OrbPairId : 9869920, Prediction : 2584.500000

TestCase: 940, OrbPairReactId: 4028

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 9811, Prediction : 218.800000

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

OrbPairId : 9810, Prediction : 220.600000

Neg data

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

OrbPairId : 3932775, Prediction : 219.300000

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

OrbPairId : 3933549, Prediction : 219.300000

TestCase: 1576, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10819, Prediction : 120.400000

Neg data

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

OrbPairId : 7795199, Prediction : 120.600000

TestCase: 931, OrbPairReactId: 2295

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9822, Prediction : 165.500000

Neg data

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

OrbPairId : 3853089, Prediction : 165.500000

TestCase: 468, OrbPairReactId: 1734

NumPos: 1, numNeg: 1

Pos data

CC[C:20]([NH3+:21])(OCC)[O:10]CC

OrbPairId : 8590, Prediction : 388.500000

Neg data

CC[C:20]([NH3+:21])([O:10]CC)OCC

OrbPairId : 705523, Prediction : 388.500000

TestCase: 1693, OrbPairReactId: 3425

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11170, Prediction : 1361.100000

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

OrbPairId : 11171, Prediction : 1360.200000

Neg data

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

OrbPairId : 9314944, Prediction : 1361.700000

TestCase: 1670, OrbPairReactId: 3394

NumPos: 1, numNeg: 1

Pos data

[H:20][F:21].[CH2:10]=[CH:11]CCOc1ccccc1

OrbPairId : 11111, Prediction : 1379.100000

Neg data

[H:20][F:21].C=CCC[O:10]c1ccccc1

OrbPairId : 9172744, Prediction : 1379.500000

TestCase: 384, OrbPairReactId: 1610

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8437, Prediction : 1337.600000

Neg data

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

OrbPairId : 335695, Prediction : 1337.600000

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

OrbPairId : 629119, Prediction : 1337.600000

TestCase: 749, OrbPairReactId: 1781

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9436, Prediction : 472.000000

Neg data

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

OrbPairId : 2794117, Prediction : 475.000000

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

OrbPairId : 2794311, Prediction : 473.000000

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

OrbPairId : 2692507, Prediction : 474.000000

TestCase: 1792, OrbPairReactId: 3630

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11455, Prediction : 1789.400000

Neg data

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

OrbPairId : 12584256, Prediction : 1789.600000

TestCase: 875, OrbPairReactId: 2295

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9703, Prediction : 165.500000

Neg data

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

OrbPairId : 3497242, Prediction : 165.500000

TestCase: 1676, OrbPairReactId: 3411

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11144, Prediction : 89.200000

Neg data

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

OrbPairId : 8986639, Prediction : 91.800000

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

OrbPairId : 8986572, Prediction : 91.200000

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

OrbPairId : 8986688, Prediction : 89.800000

TestCase: 1094, OrbPairReactId: 3014

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10200, Prediction : 1043.500000

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

OrbPairId : 10201, Prediction : 1042.600000

Neg data

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

OrbPairId : 5207769, Prediction : 1042.600000

TestCase: 524, OrbPairReactId: 1857

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 8736, Prediction : 850.000000

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

OrbPairId : 8735, Prediction : 845.300000

Neg data

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

OrbPairId : 1053182, Prediction : 845.900000

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

OrbPairId : 1053238, Prediction : 845.900000

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

OrbPairId : 949105, Prediction : 847.300000

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

OrbPairId : 949155, Prediction : 847.300000

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

OrbPairId : 1013415, Prediction : 845.300000

TestCase: 1518, OrbPairReactId: 3234

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 10738, Prediction : 1008.000000

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

OrbPairId : 10737, Prediction : 998.300000

Neg data

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

OrbPairId : 8366923, Prediction : 1006.800000

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

OrbPairId : 7984090, Prediction : 1005.600000

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

OrbPairId : 7831443, Prediction : 1004.600000

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

OrbPairId : 8501466, Prediction : 1001.200000

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

OrbPairId : 7729147, Prediction : 1003.300000

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

OrbPairId : 8092692, Prediction : 1002.500000

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

OrbPairId : 8595369, Prediction : 999.700000

TestCase: 776, OrbPairReactId: 2460

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9487, Prediction : 847.500000

Neg data

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

OrbPairId : 3090383, Prediction : 849.000000

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

OrbPairId : 2942370, Prediction : 847.500000

TestCase: 1735, OrbPairReactId: 3477

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11318, Prediction : 454.800000

Neg data

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

OrbPairId : 9859937, Prediction : 456.000000

TestCase: 657, OrbPairReactId: 2218

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.[NH2-:10]

OrbPairId : 9191, Prediction : 64.700000

[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.[NH2-:10]

OrbPairId : 9192, Prediction : 64.300000

Neg data

[H:20][CH:21](c1ccccc1)[C:22](=[O:23])CC(=O)Cl.[NH2-:10]

OrbPairId : 3495343, Prediction : 64.800000

TestCase: 647, OrbPairReactId: 2199

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9170, Prediction : 25.900000

Neg data

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

OrbPairId : 1866071, Prediction : 27.000000

TestCase: 1633, OrbPairReactId: 1528

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10930, Prediction : 339.000000

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

OrbPairId : 10928, Prediction : 337.700000

Neg data

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

OrbPairId : 8443153, Prediction : 339.200000

TestCase: 1153, OrbPairReactId: 3033

NumPos: 1, numNeg: 5

Pos data

[H:10][C:11](C)([CH+:20]C)c1ccccc1

OrbPairId : 10333, Prediction : 1523.100000

Neg data

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

OrbPairId : 5847196, Prediction : 1523.900000

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

OrbPairId : 6264076, Prediction : 1524.600000

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

OrbPairId : 6071960, Prediction : 1523.500000

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

OrbPairId : 5883727, Prediction : 1527.000000

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

OrbPairId : 5901778, Prediction : 1524.100000

TestCase: 1396, OrbPairReactId: 1995

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 10682, Prediction : 903.800000

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

OrbPairId : 10681, Prediction : 898.700000

Neg data

CCC(=O)Oc1[cH:11][cH:10]ccc1Br.[Br:20][Br:21]

OrbPairId : 7495624, Prediction : 901.300000

CCC(=O)Oc1[cH:11][cH:10]ccc1Br.[Br:21][Br:20]

OrbPairId : 7495715, Prediction : 901.300000

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.[Br:20][Br:21]

OrbPairId : 7405635, Prediction : 898.900000

CCC(=O)Oc1cc[cH:10][cH:11]c1Br.[Br:21][Br:20]

OrbPairId : 7405734, Prediction : 898.900000

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

OrbPairId : 7271052, Prediction : 898.700000

TestCase: 1590, OrbPairReactId: 4061

NumPos: 1, numNeg: 4

Pos data

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)[O:10]CC)NC(=O)C

OrbPairId : 11107, Prediction : 3088.200000

Neg data

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)(O)OCC)[NH:10]C(=O)C

OrbPairId : 12067634, Prediction : 3090.400000

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C(O)([OH:10])OCC)NC(=O)C

OrbPairId : 11335139, Prediction : 3089.100000

[H:20][OH2+:21].CCOC(=O)C(Cc1ccccc1)(C([OH:10])(O)OCC)NC(=O)C

OrbPairId : 11197789, Prediction : 3089.100000

[H:20][OH2+:21].CC[O:10]C(=O)C(Cc1ccccc1)(C(O)(O)OCC)NC(=O)C

OrbPairId : 8412632, Prediction : 3088.200000

TestCase: 948, OrbPairReactId: 4026

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9846, Prediction : 575.200000

Neg data

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

OrbPairId : 4344529, Prediction : 575.800000

TestCase: 1826, OrbPairReactId: 3760

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11693, Prediction : 1146.300000

Neg data

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

OrbPairId : 11652404, Prediction : 1146.700000

TestCase: 688, OrbPairReactId: 3461

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9245, Prediction : 1090.500000

Neg data

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

OrbPairId : 3257643, Prediction : 1090.500000

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

OrbPairId : 3253260, Prediction : 1091.600000

TestCase: 1648, OrbPairReactId: 3335

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1OCC=C)C(CC)Oc2ccccc2.[F-:10]

OrbPairId : 11029, Prediction : 4611.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1OCC=C)C(CC)Oc2ccccc2.[F-:10]

OrbPairId : 8471134, Prediction : 4611.500000

TestCase: 1590, OrbPairReactId: 3382

NumPos: 1, numNeg: 1

Pos data

CC[OH+:21][C:20](C(Cc1ccccc1)NC(=O)C)(O)[OH:10]

OrbPairId : 11098, Prediction : 2525.500000

Neg data

CC[OH+:21][C:20](C(Cc1ccccc1)NC(=O)C)([OH:10])O

OrbPairId : 10684060, Prediction : 2525.500000

TestCase: 1735, OrbPairReactId: 3473

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11316, Prediction : 1236.200000

Neg data

[H:20][O:21]C1(CCCC(=O)C1)C.CC[O-:10]

OrbPairId : 10267014, Prediction : 1236.800000

TestCase: 776, OrbPairReactId: 2459

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9486, Prediction : 929.700000

Neg data

[H:20][OH:21].CC[NH2+]CC=C[N-:10]C

OrbPairId : 2946908, Prediction : 930.800000

TestCase: 1396, OrbPairReactId: 2001

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 10684, Prediction : 618.500000

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

OrbPairId : 10685, Prediction : 620.300000

Neg data

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

OrbPairId : 7271047, Prediction : 618.500000

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

OrbPairId : 7256942, Prediction : 620.300000

TestCase: 580, OrbPairReactId: 2057

NumPos: 3, numNeg: 1

Pos data

[H:20][CH:21]1CC(C[C+:22]1C)CC.[OH2:10]

OrbPairId : 8990, Prediction : 1155.300000

[H:20][CH:21]1C(CC[C+:22]1C)CC.[OH2:10]

OrbPairId : 8995, Prediction : 1156.100000

CCC1CC[C+:20](C1)C.[OH2:10]

OrbPairId : 8998, Prediction : 1158.000000

Neg data

[H:20][CH2:21][C+:22]1CCC(C1)CC.[OH2:10]

OrbPairId : 1917940, Prediction : 1156.000000

TestCase: 1226, OrbPairReactId: 4031

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10448, Prediction : 103.300000

Neg data

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

OrbPairId : 6087912, Prediction : 103.700000

TestCase: 524, OrbPairReactId: 1856

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8734, Prediction : 43.500000

Neg data

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

OrbPairId : 1457845, Prediction : 43.500000

TestCase: 1590, OrbPairReactId: 3391

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11108, Prediction : 1796.500000

Neg data

CC(=O)NC(Cc1ccccc1)[C:20](=[OH+:21])O.[OH2:10]

OrbPairId : 10217918, Prediction : 1796.500000

TestCase: 1862, OrbPairReactId: 3731

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11626, Prediction : 1286.400000

Neg data

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

OrbPairId : 11565721, Prediction : 1286.400000

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

OrbPairId : 11565758, Prediction : 1287.700000

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

OrbPairId : 11565677, Prediction : 1288.600000

TestCase: 756, OrbPairReactId: 2426

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9449, Prediction : 466.000000

Neg data

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

OrbPairId : 2783162, Prediction : 467.000000

TestCase: 624, OrbPairReactId: 2124

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9080, Prediction : 42.400000

Neg data

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

OrbPairId : 1792247, Prediction : 45.000000

CC[C:20]#[N:21].[NH2-:10]

OrbPairId : 1792210, Prediction : 44.000000

TestCase: 1806, OrbPairReactId: 3518

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11502, Prediction : 213.300000

Neg data

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

OrbPairId : 10997626, Prediction : 214.000000

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

OrbPairId : 11009695, Prediction : 214.900000

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

OrbPairId : 11009611, Prediction : 215.200000

TestCase: 524, OrbPairReactId: 1858

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8737, Prediction : 1469.300000

Neg data

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

OrbPairId : 1228144, Prediction : 1469.700000

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

OrbPairId : 1228259, Prediction : 1469.700000

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

OrbPairId : 1217846, Prediction : 1469.300000

TestCase: 1590, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11099, Prediction : 120.400000

Neg data

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

OrbPairId : 7937688, Prediction : 120.600000

TestCase: 1935, OrbPairReactId: 3796

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11755, Prediction : 216.300000

Neg data

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

OrbPairId : 11977752, Prediction : 216.300000

TestCase: 1648, OrbPairReactId: 3328

NumPos: 1, numNeg: 19

Pos data

[H:10][CH:11]([CH+:20]C)Oc1ccccc1

OrbPairId : 11021, Prediction : 1391.000000

Neg data

C[CH+]C[O:10][c:11]1ccccc1.C[CH+:20]COc1ccccc1

OrbPairId : 8538174, Prediction : 1392.500000

C[CH+]CO[c:12]1[cH:13]cc[cH:10][cH:11]1.C[CH+:20]COc1ccccc1

OrbPairId : 8629863, Prediction : 1408.500000

C[CH+]CO[c:11]1[cH:10]cc[cH:13][cH:12]1.C[CH+:20]COc1ccccc1

OrbPairId : 8913888, Prediction : 1401.100000

C[CH+:20][CH2:13][O:12][c:11]1[cH:10]cccc1

OrbPairId : 8524159, Prediction : 1391.700000

C[CH+:20][CH2:11][O:10]c1ccccc1

OrbPairId : 8509949, Prediction : 1394.400000

C[CH+:20]C[O:10][c:11]1ccccc1

OrbPairId : 8538076, Prediction : 1392.600000

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

OrbPairId : 8617069, Prediction : 1399.500000

C[CH+:20]CO[c:10]1[cH:11][cH:12][cH:13]cc1

OrbPairId : 8733035, Prediction : 1395.700000

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

OrbPairId : 8629747, Prediction : 1401.000000

C[CH+:20]COc1c[cH:10][cH:11][cH:12][cH:13]1

OrbPairId : 8862393, Prediction : 1401.800000

C[CH+:20]COc1c[cH:10][cH:11]cc1

OrbPairId : 8720050, Prediction : 1403.900000

C[CH+:20]COc1ccc[cH:10][cH:11]1

OrbPairId : 8849581, Prediction : 1405.100000

C[CH+:20]COc1ccc[cH:11][cH:10]1

OrbPairId : 8901179, Prediction : 1401.500000

C[CH+:20]COc1c[cH:11][cH:10]cc1

OrbPairId : 8772413, Prediction : 1402.900000

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

OrbPairId : 8913772, Prediction : 1397.100000

C[CH+:20]COc1c[cH:13][cH:12][cH:11][cH:10]1

OrbPairId : 8785702, Prediction : 1398.900000

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

OrbPairId : 8642460, Prediction : 1407.900000

C[CH+:20]CO[c:13]1[cH:12][cH:11][cH:10]cc1

OrbPairId : 8654426, Prediction : 1405.600000

C[CH+:20]C[O:12][c:11]1[cH:10]cccc1

OrbPairId : 8563597, Prediction : 1391.800000

TestCase: 1590, OrbPairReactId: 3385

NumPos: 1, numNeg: 2

Pos data

[H:20][OH+:21]C(C(Cc1ccccc1)(C(=O)OCC)NC(=O)C)(O)OCC.[OH2:10]

OrbPairId : 11102, Prediction : 2675.600000

Neg data

CCOC(=O)C(Cc1ccccc1)([C:20]([OH2+:21])(O)[O:10]CC)NC(=O)C

OrbPairId : 11522024, Prediction : 2675.900000

CCOC(=O)C(Cc1ccccc1)([C:20]([OH2+:21])([OH:10])OCC)NC(=O)C

OrbPairId : 11364017, Prediction : 2676.500000

TestCase: 437, OrbPairReactId: 1695

NumPos: 1, numNeg: 3

Pos data

C1[CH:20]([OH+:21]1)CCO.C1C(O1)CC[OH:10]

OrbPairId : 8542, Prediction : 2308.300000

Neg data

C1[CH:20]([OH+:21]1)CCO.C1C([O:10]1)CCO

OrbPairId : 938696, Prediction : 2310.400000

[CH2:20]1C([OH+:21]1)CCO.C1C([O:10]1)CCO

OrbPairId : 937498, Prediction : 2309.000000

[H:20][O+:21]1CC1CCO.C1C(O1)CC[OH:10]

OrbPairId : 1069726, Prediction : 2308.400000

TestCase: 478, OrbPairReactId: 1511

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8620, Prediction : 617.300000

Neg data

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

OrbPairId : 661871, Prediction : 617.600000

TestCase: 765, OrbPairReactId: 3498

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9478, Prediction : 137.900000

Neg data

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

OrbPairId : 2833943, Prediction : 138.000000

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

OrbPairId : 2834024, Prediction : 140.000000

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

OrbPairId : 2834147, Prediction : 138.100000

TestCase: 1702, OrbPairReactId: 3477

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11239, Prediction : 454.800000

Neg data

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

OrbPairId : 9484840, Prediction : 456.000000

TestCase: 362, OrbPairReactId: 1542

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 8355, Prediction : 581.100000

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

OrbPairId : 8353, Prediction : 586.000000

Neg data

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

OrbPairId : 209815, Prediction : 582.400000

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

OrbPairId : 129626, Prediction : 582.100000

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

OrbPairId : 129743, Prediction : 584.900000

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

OrbPairId : 129521, Prediction : 583.100000

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

OrbPairId : 116956, Prediction : 581.400000

TestCase: 555, OrbPairReactId: 1961

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8865, Prediction : 302.500000

Neg data

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

OrbPairId : 1322298, Prediction : 302.500000

TestCase: 1590, OrbPairReactId: 4059

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11101, Prediction : 2391.600000

Neg data

[H:20][OH2+:21].CCOC(C(Cc1ccccc1)NC(=O)C)(O)[OH:10]

OrbPairId : 9026371, Prediction : 2392.300000

[H:20][OH2+:21].CCOC(C(Cc1ccccc1)NC(=O)C)([OH:10])O

OrbPairId : 8986391, Prediction : 2392.300000

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

OrbPairId : 8804751, Prediction : 2393.800000

TestCase: 1633, OrbPairReactId: 3288

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10933, Prediction : 1275.500000

Neg data

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

OrbPairId : 8197196, Prediction : 1275.500000

TestCase: 1118, OrbPairReactId: 1685

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10238, Prediction : 715.000000

Neg data

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

OrbPairId : 5375991, Prediction : 716.000000

TestCase: 1769, OrbPairReactId: 3648

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11479, Prediction : 1205.800000

Neg data

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

OrbPairId : 10498325, Prediction : 1208.900000

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

OrbPairId : 10504471, Prediction : 1208.000000

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

OrbPairId : 10504373, Prediction : 1207.000000

TestCase: 1396, OrbPairReactId: 1993

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10686, Prediction : 745.300000

Neg data

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

OrbPairId : 7224042, Prediction : 745.300000

TestCase: 703, OrbPairReactId: 3884

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9307, Prediction : 411.400000

Neg data

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

OrbPairId : 2269205, Prediction : 412.300000

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

OrbPairId : 2267920, Prediction : 412.300000

TestCase: 447, OrbPairReactId: 1725

NumPos: 1, numNeg: 2

Pos data

CC[OH:10].C1[CH2:20][OH+:21]1

OrbPairId : 8578, Prediction : 163.700000

Neg data

CC[OH:10].[CH2:20]1C[OH+:21]1

OrbPairId : 570580, Prediction : 164.100000

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

OrbPairId : 572792, Prediction : 164.200000

TestCase: 1576, OrbPairReactId: 2155

NumPos: 1, numNeg: 6

Pos data

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

OrbPairId : 10817, Prediction : 472.400000

Neg data

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

OrbPairId : 7786042, Prediction : 472.400000

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

OrbPairId : 7785906, Prediction : 472.400000

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

OrbPairId : 7805867, Prediction : 475.000000

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

OrbPairId : 7800748, Prediction : 475.000000

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

OrbPairId : 7785322, Prediction : 472.800000

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

OrbPairId : 7801350, Prediction : 472.400000

TestCase: 306, OrbPairReactId: 1491

NumPos: 2, numNeg: 5

Pos data

C=C[CH2+:20].[Br-:10]

OrbPairId : 8297, Prediction : 153.000000

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

OrbPairId : 8298, Prediction : 145.800000

Neg data

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

OrbPairId : 24212, Prediction : 148.300000

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

OrbPairId : 24127, Prediction : 151.900000

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

OrbPairId : 50403, Prediction : 150.400000

[CH2:20]=[CH:21][CH2+:22].[Br-:10]

OrbPairId : 50297, Prediction : 148.900000

[H:10][C:11](=C)[CH2+:20]

OrbPairId : 47274, Prediction : 147.900000

TestCase: 891, OrbPairReactId: 2649

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9722, Prediction : 476.000000

Neg data

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

OrbPairId : 3724525, Prediction : 476.200000

TestCase: 697, OrbPairReactId: 2279

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9269, Prediction : 181.200000

Neg data

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

OrbPairId : 2387003, Prediction : 181.400000

TestCase: 902, OrbPairReactId: 2675

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9749, Prediction : 1818.300000

Neg data

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

OrbPairId : 4067770, Prediction : 1818.300000

TestCase: 570, OrbPairReactId: 1974

NumPos: 1, numNeg: 2

Pos data

C1[CH2:20][OH+:21]1.[OH2:10]

OrbPairId : 8881, Prediction : 60.700000

Neg data

[CH2:20]1C[OH+:21]1.[OH2:10]

OrbPairId : 1452347, Prediction : 61.100000

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

OrbPairId : 1453955, Prediction : 61.200000

TestCase: 413, OrbPairReactId: 1623

NumPos: 1, numNeg: 4

Pos data

C1[CH:20]([OH+:21]1)CO.C1C(O1)C[OH:10]

OrbPairId : 8451, Prediction : 1334.200000

Neg data

C1[CH:20]([OH+:21]1)CO.C1C([O:10]1)CO

OrbPairId : 671427, Prediction : 1336.400000

[CH2:20]1C([OH+:21]1)CO.C1C([O:10]1)CO

OrbPairId : 670184, Prediction : 1335.000000

[H:20][O+:21]1CC1CO.C1C(O1)C[OH:10]

OrbPairId : 743886, Prediction : 1334.400000

[H:20][O+:21]1CC1CO.C1C([O:10]1)CO

OrbPairId : 675024, Prediction : 1334.200000

TestCase: 1806, OrbPairReactId: 3664

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 11506, Prediction : 247.200000

Neg data

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

OrbPairId : 11038307, Prediction : 247.700000

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

OrbPairId : 11028503, Prediction : 249.800000

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

OrbPairId : 10985800, Prediction : 247.700000

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

OrbPairId : 10986127, Prediction : 251.000000

TestCase: 966, OrbPairReactId: 2761

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9855, Prediction : 151.100000

Neg data

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

OrbPairId : 4962702, Prediction : 151.900000

TestCase: 992, OrbPairReactId: 2831

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9938, Prediction : 712.500000

Neg data

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

OrbPairId : 6556149, Prediction : 712.500000

TestCase: 697, OrbPairReactId: 2276

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9265, Prediction : 593.000000

Neg data

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

OrbPairId : 2401010, Prediction : 594.000000

TestCase: 1750, OrbPairReactId: 3500

NumPos: 1, numNeg: 1

Pos data

CCO[C:20](C1CCCCC1=O)([O-:10])[O:21]CC

OrbPairId : 11275, Prediction : 1214.500000

Neg data

CC[O:21][C:20](C1CCCCC1=O)([O-:10])OCC

OrbPairId : 10909421, Prediction : 1214.500000

TestCase: 718, OrbPairReactId: 2341

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9339, Prediction : 1113.200000

Neg data

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

OrbPairId : 3607854, Prediction : 1115.600000

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

OrbPairId : 3593009, Prediction : 1114.400000

[H:20][N+:21]1(CCCC1)C(C)(CCC=C(C)[O-])O.C[C:11](=[CH:10]CCC(C)([NH+]1CCCC1)O)[O-:12]

OrbPairId : 3636046, Prediction : 1113.700000

TestCase: 599, OrbPairReactId: 2193

NumPos: 1, numNeg: 1

Pos data

CCC[NH2+:21][C:20](c1ccccc1C(=O)O)(O)[OH:10]

OrbPairId : 9164, Prediction : 739.500000

Neg data

CCC[NH2+:21][C:20](c1ccccc1C(=O)O)([OH:10])O

OrbPairId : 2586999, Prediction : 739.500000

TestCase: 1702, OrbPairReactId: 3463

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11222, Prediction : 1143.500000

Neg data

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

OrbPairId : 9798880, Prediction : 1143.500000

TestCase: 332, OrbPairReactId: 1559

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8373, Prediction : 161.200000

Neg data

[H:20][O+:21]=C(c1ccccc1)N.C[OH:10]

OrbPairId : 1075221, Prediction : 161.800000

TestCase: 1769, OrbPairReactId: 3649

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11480, Prediction : 3163.200000

Neg data

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

OrbPairId : 11629290, Prediction : 3163.800000

TestCase: 1564, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10760, Prediction : 120.400000

Neg data

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

OrbPairId : 7480284, Prediction : 120.600000

TestCase: 555, OrbPairReactId: 1963

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[CH2:10]=[CH:11]CO

OrbPairId : 8867, Prediction : 362.000000

Neg data

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

OrbPairId : 1298762, Prediction : 363.000000

TestCase: 1590, OrbPairReactId: 3387

NumPos: 1, numNeg: 1

Pos data

[H:20][OH+:21]C(C(Cc1ccccc1)NC(=O)C)(O)OCC.[OH2:10]

OrbPairId : 11104, Prediction : 2284.200000

Neg data

CCO[C:20](C(Cc1ccccc1)NC(=O)C)([OH2+:21])[OH:10]

OrbPairId : 10630686, Prediction : 2284.200000

TestCase: 351, OrbPairReactId: 1503

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8396, Prediction : 307.400000

Neg data

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

OrbPairId : 113172, Prediction : 307.600000

TestCase: 1792, OrbPairReactId: 3629

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11454, Prediction : 993.200000

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

OrbPairId : 11453, Prediction : 994.300000

Neg data

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

OrbPairId : 12725130, Prediction : 994.500000

TestCase: 468, OrbPairReactId: 1738

NumPos: 1, numNeg: 1

Pos data

CC[C:20](=[NH2+:21])OCC.CC[OH:10]

OrbPairId : 8594, Prediction : 376.900000

Neg data

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

OrbPairId : 601152, Prediction : 378.000000

TestCase: 792, OrbPairReactId: 2486

NumPos: 1, numNeg: 8

Pos data

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

OrbPairId : 9515, Prediction : 800.200000

Neg data

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

OrbPairId : 2972829, Prediction : 804.000000

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

OrbPairId : 2975523, Prediction : 800.900000

[H:20][CH:21]1[C@@H](O1)C.[Li:13][CH2:12][CH:11]=[CH2:10]

OrbPairId : 2976847, Prediction : 800.300000

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

OrbPairId : 2976740, Prediction : 803.100000

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

OrbPairId : 2970042, Prediction : 800.200000

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

OrbPairId : 2974916, Prediction : 802.800000

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

OrbPairId : 2975759, Prediction : 803.600000

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

OrbPairId : 2973331, Prediction : 806.700000

TestCase: 1564, OrbPairReactId: 2174

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10759, Prediction : 275.500000

Neg data

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

OrbPairId : 7553821, Prediction : 275.500000

TestCase: 669, OrbPairReactId: 2235

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CC#N)(c1ccccc1)c2ccccc2

OrbPairId : 9217, Prediction : 1349.100000

Neg data

[H:20][OH2+:21].[Li][O:10]C(CC#N)(c1ccccc1)c2ccccc2

OrbPairId : 2162016, Prediction : 1349.600000

TestCase: 1806, OrbPairReactId: 3520

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11500, Prediction : 397.700000

Neg data

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

OrbPairId : 11036836, Prediction : 398.500000

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

OrbPairId : 11068468, Prediction : 397.800000

TestCase: 1266, OrbPairReactId: 3093

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10513, Prediction : 36.700000

Neg data

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

OrbPairId : 6305117, Prediction : 38.000000

TestCase: 1938, OrbPairReactId: 3797

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11756, Prediction : 142.700000

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

OrbPairId : 11757, Prediction : 142.300000

Neg data

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

OrbPairId : 12119842, Prediction : 142.700000

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

OrbPairId : 12109607, Prediction : 142.300000

TestCase: 1883, OrbPairReactId: 2802

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11703, Prediction : 1226.000000

Neg data

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

OrbPairId : 12542229, Prediction : 1227.000000

TestCase: 1214, OrbPairReactId: 3055

NumPos: 1, numNeg: 1

Pos data

CC(C)[C:20](C)(CC=NC)[Br:21]

OrbPairId : 10444, Prediction : 1202.700000

Neg data

CC(C)[C:20](C)(CC=[N:10]C)[Br:21]

OrbPairId : 6206988, Prediction : 1203.800000

TestCase: 1620, OrbPairReactId: 3355

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C[C+:22]1OC=C)C(C)Oc2ccccc2.[F-:10]

OrbPairId : 11060, Prediction : 3974.500000

Neg data

[H:20][C:21]1(C=CC=C[C+:22]1OC=C)C(C)Oc2ccccc2.[F-:10]

OrbPairId : 8118875, Prediction : 3974.500000

TestCase: 524, OrbPairReactId: 1853

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 8731, Prediction : 357.300000

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

OrbPairId : 8730, Prediction : 357.700000

Neg data

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

OrbPairId : 986599, Prediction : 357.300000

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

OrbPairId : 991231, Prediction : 357.700000

TestCase: 344, OrbPairReactId: 1551

NumPos: 3, numNeg: 1

Pos data

[H:20][CH:21]1CC(C[C+:22]1C)CC.CC[OH:10]

OrbPairId : 8363, Prediction : 1458.300000

[H:20][CH:21]1C(CC[C+:22]1C)CC.CC[OH:10]

OrbPairId : 8365, Prediction : 1459.100000

CCC1CC[C+:20](C1)C.CC[OH:10]

OrbPairId : 8367, Prediction : 1461.000000

Neg data

[H:20][CH2:21][C+:22]1CCC(C1)CC.CC[OH:10]

OrbPairId : 653535, Prediction : 1459.000000

TestCase: 1071, OrbPairReactId: 2999

NumPos: 1, numNeg: 1

Pos data

[H:20][N+:21](C)(C)Cc1ccccc1.[I-:10]

OrbPairId : 10146, Prediction : 801.100000

Neg data

[H:20][N+:21](C)(C)Cc1ccccc1.C[NH+](C)C[c:11]1[cH:10]cc[cH:13][cH:12]1

OrbPairId : 5639947, Prediction : 801.600000

TestCase: 1084, OrbPairReactId: 3961

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10163, Prediction : 304.700000

Neg data

[CH3:20][Br:21].[CH-:12](C#N)[C:11]#[N:10]

OrbPairId : 5072403, Prediction : 306.500000

[CH3:20][Br:21].[CH-:12]([C:11]#[N:10])C#N

OrbPairId : 5070589, Prediction : 306.500000

TestCase: 851, OrbPairReactId: 3134

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9647, Prediction : 187.000000

Neg data

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

OrbPairId : 3584064, Prediction : 188.000000

TestCase: 1590, OrbPairReactId: 3386

NumPos: 1, numNeg: 1

Pos data

CC[OH+:21][C:20](C(Cc1ccccc1)(C(=O)OCC)NC(=O)C)(O)[OH:10]

OrbPairId : 11103, Prediction : 3275.500000

Neg data

CC[OH+:21][C:20](C(Cc1ccccc1)(C(=O)OCC)NC(=O)C)([OH:10])O

OrbPairId : 12333105, Prediction : 3275.500000

TestCase: 514, OrbPairReactId: 1827

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8698, Prediction : 979.500000

Neg data

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

OrbPairId : 796768, Prediction : 979.500000

TestCase: 1670, OrbPairReactId: 3393

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]12[CH:5]=[CH:6]C=C[C+:22]1OCCC2C.[F-:10]

OrbPairId : 11110, Prediction : 1772.500000

Neg data

[H:20][C:21]12C=CC=C[C+:22]1OCCC2C.[F-:10]

OrbPairId : 8861516, Prediction : 1772.500000

TestCase: 614, OrbPairReactId: 2167

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9134, Prediction : 614.500000

Neg data

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

OrbPairId : 1974935, Prediction : 614.500000

TestCase: 1620, OrbPairReactId: 3356

NumPos: 1, numNeg: 2

Pos data

[H:20][F:21].[CH2:10]=[CH:11]Oc1ccccc1

OrbPairId : 11061, Prediction : 495.100000

Neg data

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

OrbPairId : 8340116, Prediction : 495.700000

[H:20][F:21].C=C[O:10]c1ccccc1

OrbPairId : 8240048, Prediction : 497.800000

TestCase: 669, OrbPairReactId: 2241

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.c1ccc(cc1)[C:20](=[O:21])CC#N

OrbPairId : 9224, Prediction : 795.300000

Neg data

[Li:11][c:10]1ccccc1.c1ccc(cc1)C(=O)C[C:20]#[N:21]

OrbPairId : 2012387, Prediction : 795.700000

TestCase: 1769, OrbPairReactId: 3646

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11474, Prediction : 1462.500000

Neg data

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

OrbPairId : 11269679, Prediction : 1462.500000

TestCase: 1214, OrbPairReactId: 3056

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10445, Prediction : 2044.500000

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

OrbPairId : 10446, Prediction : 2044.600000

Neg data

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

OrbPairId : 6077266, Prediction : 2045.500000

TestCase: 817, OrbPairReactId: 3472

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9576, Prediction : 75.600000

Neg data

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

OrbPairId : 3159833, Prediction : 75.800000

TestCase: 468, OrbPairReactId: 1732

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8588, Prediction : 197.500000

Neg data

[H:20][N+:21]#CCC.CC[OH:10]

OrbPairId : 575885, Prediction : 199.000000

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

OrbPairId : 575468, Prediction : 197.500000

TestCase: 599, OrbPairReactId: 2195

NumPos: 1, numNeg: 1

Pos data

CCC[NH+:21]1C(=O)c2ccccc2[C:20]1(O)[OH:10]

OrbPairId : 9166, Prediction : 431.500000

Neg data

CCC[NH+:21]1C(=O)c2ccccc2[C:20]1([OH:10])O

OrbPairId : 3093788, Prediction : 431.500000

TestCase: 524, OrbPairReactId: 1852

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8729, Prediction : 632.500000

Neg data

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

OrbPairId : 1403715, Prediction : 632.500000

TestCase: 891, OrbPairReactId: 2647

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 9720, Prediction : 1361.100000

Neg data

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

OrbPairId : 4129642, Prediction : 1362.200000

[H:20][O:21][C:22](C)(CCC=C([O-])OC)[NH+:23]1CCCC1.CC(CC[CH:10]=[C:11]([O-:12])OC)([NH+]1CCCC1)O

OrbPairId : 4159515, Prediction : 1361.100000

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

OrbPairId : 4152690, Prediction : 1363.500000

[H:20][N+:21]1(CCCC1)C(C)(CCC=C([O-])OC)O.CC(CC[CH:10]=[C:11]([O-:12])OC)([NH+]1CCCC1)O

OrbPairId : 4185501, Prediction : 1361.900000

TestCase: 1185, OrbPairReactId: 3458

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10369, Prediction : 2009.800000

Neg data

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

OrbPairId : 5866928, Prediction : 2009.800000

TestCase: 749, OrbPairReactId: 2415

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9437, Prediction : 957.200000

Neg data

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

OrbPairId : 2760769, Prediction : 958.600000

TestCase: 1499, OrbPairReactId: 3212

NumPos: 1, numNeg: 5

Pos data

CC[C+:20]=O.c1ccc[cH:11][cH:10]1

OrbPairId : 10699, Prediction : 247.700000

Neg data

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

OrbPairId : 7297188, Prediction : 247.700000

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

OrbPairId : 7329422, Prediction : 247.700000

CC[C+:20]=O.c1c[cH:10][cH:11]cc1

OrbPairId : 7129357, Prediction : 247.700000

CC[C+:20]=O.c1c[cH:11][cH:10]cc1

OrbPairId : 7165703, Prediction : 247.700000

CC[C+:20]=O.c1ccc[cH:10][cH:11]1

OrbPairId : 7215152, Prediction : 247.700000

TestCase: 1066, OrbPairReactId: 2981

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 10127, Prediction : 2465.900000

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

OrbPairId : 10129, Prediction : 2467.000000

Neg data

[H:20][C:21]1(C(CC=CC1C)C)[N+](C)(C)C.[OH-:10]

OrbPairId : 4866939, Prediction : 2467.500000

[H:20][C:21]1=CCC(C(C1C)[N+](C)(C)C)C.[OH-:10]

OrbPairId : 4866756, Prediction : 2465.900000

TestCase: 869, OrbPairReactId: 3979

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21]([C:22](=[O:23])c1ccccc1Cl)C(C)(c2ccccc2Cl)O.CC[O-:10]

OrbPairId : 9744, Prediction : 1885.400000

Neg data

[H:20][O:21]C(C)(CC(=O)c1ccccc1Cl)c2ccccc2Cl.CC[O-:10]

OrbPairId : 3596529, Prediction : 1885.600000

TestCase: 1702, OrbPairReactId: 3473

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11235, Prediction : 1236.200000

Neg data

[H:20][O:21]C1(CCCC(=O)C1)C.CC[O-:10]

OrbPairId : 9941830, Prediction : 1236.800000

TestCase: 1962, OrbPairReactId: 3826

NumPos: 2, numNeg: 6

Pos data

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.[N+:20](=O)=[O:21]

OrbPairId : 11809, Prediction : 327.700000

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.[N+:20](=O)=[O:21]

OrbPairId : 11810, Prediction : 326.300000

Neg data

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2.[N+:20](=[O:21])=O

OrbPairId : 12824625, Prediction : 327.700000

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cccc2.[N+:20](=[O:21])=O

OrbPairId : 12817206, Prediction : 326.300000

[cH:10]1[cH:11][cH:12][c:13](cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21]

OrbPairId : 12335766, Prediction : 330.900000

[cH:10]1[cH:11][cH:12][c:13](cc1)C(=O)Oc2ccccc2.[N+:20](=[O:21])=O

OrbPairId : 12335668, Prediction : 330.900000

c1c[cH:10][c:11](cc1)C(=O)Oc2ccccc2.[N+:20](=O)=[O:21]

OrbPairId : 12312495, Prediction : 329.100000

c1c[cH:10][c:11](cc1)C(=O)Oc2ccccc2.[N+:20](=[O:21])=O

OrbPairId : 12312419, Prediction : 329.100000

TestCase: 1576, OrbPairReactId: 2160

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10820, Prediction : 303.700000

Neg data

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

OrbPairId : 7827528, Prediction : 304.100000

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

OrbPairId : 7827012, Prediction : 304.100000

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

OrbPairId : 7801668, Prediction : 303.700000

TestCase: 1883, OrbPairReactId: 3767

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11706, Prediction : 1107.800000

Neg data

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

OrbPairId : 11736639, Prediction : 1107.800000

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

OrbPairId : 11740861, Prediction : 1109.600000

TestCase: 985, OrbPairReactId: 2827

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9932, Prediction : 150.700000

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

OrbPairId : 9933, Prediction : 151.200000

Neg data

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

OrbPairId : 6600834, Prediction : 151.100000

TestCase: 303, OrbPairReactId: 1471

NumPos: 1, numNeg: 1

Pos data

CC(C)C[CH2:20][OH2+:21].[Br-:10]

OrbPairId : 8271, Prediction : 468.000000

Neg data

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

OrbPairId : 215281, Prediction : 469.000000

TestCase: 514, OrbPairReactId: 1826

NumPos: 2, numNeg: 14

Pos data

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

OrbPairId : 8697, Prediction : 393.900000

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

OrbPairId : 8696, Prediction : 396.100000

Neg data

c1ccc2c[c:12]([cH:11][cH:10]c2c1)[C:13]#N.[Br:20][Br:21]

OrbPairId : 2039372, Prediction : 394.900000

c1ccc2c[c:12]([cH:11][cH:10]c2c1)[C:13]#N.[Br:21][Br:20]

OrbPairId : 2039533, Prediction : 394.900000

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

OrbPairId : 1299971, Prediction : 403.100000

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

OrbPairId : 1300133, Prediction : 403.100000

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

OrbPairId : 1480233, Prediction : 393.900000

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

OrbPairId : 960487, Prediction : 396.100000

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

OrbPairId : 1592377, Prediction : 400.700000

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

OrbPairId : 1592514, Prediction : 400.700000

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

OrbPairId : 2193746, Prediction : 398.700000

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

OrbPairId : 2193883, Prediction : 398.700000

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

OrbPairId : 1758577, Prediction : 406.700000

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

OrbPairId : 1758719, Prediction : 406.700000

c1ccc2cc(ccc2c1)[C:11]#[N:10].[Br:20][Br:21]

OrbPairId : 2404912, Prediction : 404.500000

c1ccc2cc(ccc2c1)[C:11]#[N:10].[Br:21][Br:20]

OrbPairId : 2405028, Prediction : 404.500000

TestCase: 1826, OrbPairReactId: 3757

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11689, Prediction : 916.300000

Neg data

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

OrbPairId : 11329304, Prediction : 916.700000

TestCase: 524, OrbPairReactId: 1855

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8733, Prediction : 660.500000

Neg data

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

OrbPairId : 932489, Prediction : 660.500000

TestCase: 697, OrbPairReactId: 2284

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9274, Prediction : 284.300000

Neg data

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

OrbPairId : 2275408, Prediction : 284.700000

TestCase: 1648, OrbPairReactId: 3331

NumPos: 1, numNeg: 1

Pos data

[H:20][F:21].[CH2:10]=[CH:11]COc1ccccc1

OrbPairId : 11025, Prediction : 598.200000

Neg data

[H:20][F:21].C=CC[O:10]c1ccccc1

OrbPairId : 8515912, Prediction : 598.400000

TestCase: 931, OrbPairReactId: 4018

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9826, Prediction : 125.500000

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

OrbPairId : 9828, Prediction : 124.500000

Neg data

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

OrbPairId : 4115293, Prediction : 125.000000

TestCase: 1168, OrbPairReactId: 3069

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10299, Prediction : 258.100000

Neg data

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

OrbPairId : 5668618, Prediction : 260.000000

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

OrbPairId : 5668682, Prediction : 258.600000