Misranked Orb Pair Display

TestCase: 993, OrbPairReactId: 2830

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9937, Prediction : 129.700000

Neg data

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

OrbPairId : 4543823, Prediction : 130.800000

TestCase: 636, OrbPairReactId: 2145

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9107, Prediction : 67.600000

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

OrbPairId : 9108, Prediction : 67.800000

Neg data

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

OrbPairId : 1844561, Prediction : 68.600000

TestCase: 761, OrbPairReactId: 2440

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9465, Prediction : 459.800000

Neg data

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

OrbPairId : 2943413, Prediction : 460.900000

TestCase: 695, OrbPairReactId: 2264

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9248, Prediction : 1018.800000

Neg data

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

OrbPairId : 2763741, Prediction : 1019.000000

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

OrbPairId : 2785235, Prediction : 1021.000000

TestCase: 1704, OrbPairReactId: 3442

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11193, Prediction : 2088.900000

Neg data

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

OrbPairId : 11165461, Prediction : 2088.900000

TestCase: 1164, OrbPairReactId: 3409

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 10303, Prediction : 1138.500000

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

OrbPairId : 10305, Prediction : 1139.300000

Neg data

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

OrbPairId : 11922752, Prediction : 1141.600000

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

OrbPairId : 11922914, Prediction : 1140.500000

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

OrbPairId : 11924622, Prediction : 1140.100000

TestCase: 803, OrbPairReactId: 3486

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9541, Prediction : 762.300000

Neg data

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

OrbPairId : 4585465, Prediction : 764.100000

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

OrbPairId : 4585581, Prediction : 764.100000

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

OrbPairId : 4586934, Prediction : 763.500000

TestCase: 1757, OrbPairReactId: 2747

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11289, Prediction : 909.200000

Neg data

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

OrbPairId : 10382831, Prediction : 909.800000

TestCase: 1095, OrbPairReactId: 2300

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10225, Prediction : 1363.600000

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

OrbPairId : 10226, Prediction : 1364.400000

Neg data

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

OrbPairId : 5653768, Prediction : 1365.200000

TestCase: 1757, OrbPairReactId: 3510

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11287, Prediction : 503.100000

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

OrbPairId : 11288, Prediction : 504.200000

Neg data

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

OrbPairId : 10415260, Prediction : 504.300000

TestCase: 1797, OrbPairReactId: 3587

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 : 11394, Prediction : 1286.400000

Neg data

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

OrbPairId : 10917444, Prediction : 1286.400000

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

OrbPairId : 10917336, Prediction : 1288.300000

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

OrbPairId : 10917551, Prediction : 1288.100000

TestCase: 1534, OrbPairReactId: 1594

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 10747, Prediction : 206.300000

Neg data

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

OrbPairId : 7346644, Prediction : 206.300000

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

OrbPairId : 7358698, Prediction : 206.300000

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

OrbPairId : 7282229, Prediction : 206.300000

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

OrbPairId : 7296721, Prediction : 206.300000

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

OrbPairId : 7315686, Prediction : 206.300000

TestCase: 1524, OrbPairReactId: 3223

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 10717, Prediction : 526.600000

Neg data

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

OrbPairId : 7250558, Prediction : 531.000000

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

OrbPairId : 7467648, Prediction : 530.000000

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

OrbPairId : 7284183, Prediction : 527.100000

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

OrbPairId : 7594627, Prediction : 528.900000

TestCase: 1641, OrbPairReactId: 3311

NumPos: 1, numNeg: 1

Pos data

[H:20][F:21].[CH2:10]=[CH:11]CCCOc1ccccc1

OrbPairId : 10992, Prediction : 1503.400000

Neg data

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

OrbPairId : 8430554, Prediction : 1503.400000

TestCase: 1063, OrbPairReactId: 2963

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10106, Prediction : 83.400000

Neg data

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

OrbPairId : 4925162, Prediction : 83.400000

TestCase: 1398, OrbPairReactId: 1885

NumPos: 2, numNeg: 15

Pos data

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.[Br:20][Br:21]

OrbPairId : 10649, Prediction : 503.900000

c1ccc2c(c1)[cH:10][cH:11][cH:12][c:13]2Br.[Br:20][Br:21]

OrbPairId : 10648, Prediction : 518.600000

Neg data

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.[Br:20][Br:21]

OrbPairId : 6993971, Prediction : 510.600000

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.[Br:21][Br:20]

OrbPairId : 6994010, Prediction : 510.600000

c1ccc2[c:11](c1)[cH:10]ccc2Br.[Br:20][Br:21]

OrbPairId : 6987416, Prediction : 519.200000

c1ccc2[c:11](c1)[cH:10]ccc2Br.[Br:21][Br:20]

OrbPairId : 6987451, Prediction : 519.200000

c1cc[c:13]2c(c1)c[cH:10][cH:11][c:12]2Br.[Br:20][Br:21]

OrbPairId : 7106331, Prediction : 512.500000

c1cc[c:13]2c(c1)c[cH:10][cH:11][c:12]2Br.[Br:21][Br:20]

OrbPairId : 7106376, Prediction : 512.500000

c1[cH:11][cH:10]c2c(c1)cccc2Br.[Br:20][Br:21]

OrbPairId : 7183752, Prediction : 513.100000

c1[cH:11][cH:10]c2c(c1)cccc2Br.[Br:21][Br:20]

OrbPairId : 7183793, Prediction : 513.100000

[cH:11]1ccc2c([cH:10]1)cccc2Br.[Br:20][Br:21]

OrbPairId : 6905915, Prediction : 510.100000

[cH:11]1ccc2c([cH:10]1)cccc2Br.[Br:21][Br:20]

OrbPairId : 6905951, Prediction : 510.100000

c1ccc2c(c1)c[cH:11][cH:10]c2Br.[Br:20][Br:21]

OrbPairId : 7057004, Prediction : 508.100000

c1ccc2c(c1)c[cH:11][cH:10]c2Br.[Br:21][Br:20]

OrbPairId : 7057044, Prediction : 508.100000

c1ccc2c(c1)c[cH:10][cH:11]c2Br.[Br:20][Br:21]

OrbPairId : 7028424, Prediction : 514.100000

c1ccc2c(c1)c[cH:10][cH:11]c2Br.[Br:21][Br:20]

OrbPairId : 7028538, Prediction : 514.100000

c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2Br.[Br:21][Br:20]

OrbPairId : 7135699, Prediction : 503.900000

TestCase: 348, OrbPairReactId: 1567

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8381, Prediction : 179.100000

Neg data

CC[OH:10].CC=[NH+:21][CH3:20]

OrbPairId : 72183, Prediction : 179.100000

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

OrbPairId : 72941, Prediction : 181.000000

TestCase: 316, OrbPairReactId: 1508

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8318, Prediction : 232.000000

Neg data

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

OrbPairId : 119784, Prediction : 233.000000

TestCase: 1651, OrbPairReactId: 3318

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11005, Prediction : 2511.500000

Neg data

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

OrbPairId : 10780486, Prediction : 2511.500000

TestCase: 1495, OrbPairReactId: 3209

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10696, Prediction : 649.200000

Neg data

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

OrbPairId : 7106850, Prediction : 651.000000

TestCase: 1007, OrbPairReactId: 2868

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9984, Prediction : 177.700000

Neg data

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

OrbPairId : 4730998, Prediction : 179.000000

TestCase: 1081, OrbPairReactId: 3009

NumPos: 1, numNeg: 10

Pos data

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

OrbPairId : 10178, Prediction : 3478.200000

Neg data

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

OrbPairId : 6759823, Prediction : 3480.300000

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

OrbPairId : 6733989, Prediction : 3488.000000

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

OrbPairId : 6734272, Prediction : 3487.200000

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 6760088, Prediction : 3482.500000

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=[N+]1CCCC1)CCC=[C:10]=[N-:11]

OrbPairId : 6682495, Prediction : 3479.500000

[H:20][CH2:21][C:22](=[N+:23]1CCCC1)CCC=C=[N-].CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 6760288, Prediction : 3490.900000

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

OrbPairId : 6760621, Prediction : 3490.100000

[H:20][CH:21]=C(C)N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 6757612, Prediction : 3482.200000

[H:20][CH2:21][C:22](=[CH2:23])N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 6751724, Prediction : 3482.200000

C[C:21](=[CH2:20])N1CCCC1.CC(=[N+]1CCCC1)CC[CH:10]=[C:11]=[N-:12]

OrbPairId : 6752230, Prediction : 3483.800000

TestCase: 1289, OrbPairReactId: 3115

NumPos: 1, numNeg: 5

Pos data

[H-:10].[H:20][CH2:21]c1ccccn1

OrbPairId : 10542, Prediction : 20.800000

Neg data

[H-:10].[H:20][CH2:21][c:22]1cccc[n:23]1

OrbPairId : 6695101, Prediction : 27.000000

[H-:10].[H:20][c:21]1[cH:22][cH:23]nc(c1)C

OrbPairId : 6696407, Prediction : 25.000000

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

OrbPairId : 6695598, Prediction : 23.100000

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

OrbPairId : 6698176, Prediction : 25.300000

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

OrbPairId : 6698031, Prediction : 23.600000

TestCase: 1309, OrbPairReactId: 3136

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10567, Prediction : 35.300000

Neg data

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

OrbPairId : 6546769, Prediction : 37.000000

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

OrbPairId : 6546838, Prediction : 35.700000

TestCase: 938, OrbPairReactId: 2743

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9834, Prediction : 237.000000

Neg data

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

OrbPairId : 4045711, Prediction : 238.000000

TestCase: 577, OrbPairReactId: 3845

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8960, Prediction : 761.400000

Neg data

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

OrbPairId : 1777988, Prediction : 762.300000

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

OrbPairId : 1744468, Prediction : 762.300000

TestCase: 1713, OrbPairReactId: 3507

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11283, Prediction : 465.600000

Neg data

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

OrbPairId : 9688428, Prediction : 468.700000

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

OrbPairId : 9723623, Prediction : 469.300000

TestCase: 376, OrbPairReactId: 1608

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8433, Prediction : 128.000000

Neg data

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

OrbPairId : 197575, Prediction : 129.000000

TestCase: 909, OrbPairReactId: 4004

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9754, Prediction : 47.000000

Neg data

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

OrbPairId : 3668483, Prediction : 47.000000

TestCase: 385, OrbPairReactId: 1652

NumPos: 1, numNeg: 1

Pos data

CC[NH2:10].CN[C:20](=[OH+:21])CC#N

OrbPairId : 8484, Prediction : 588.900000

Neg data

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

OrbPairId : 268410, Prediction : 590.000000

TestCase: 1685, OrbPairReactId: 3432

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11180, Prediction : 527.100000

Neg data

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

OrbPairId : 9209580, Prediction : 530.100000

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

OrbPairId : 9209786, Prediction : 530.900000

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

OrbPairId : 9209750, Prediction : 528.800000

TestCase: 1954, OrbPairReactId: 3812

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11785, Prediction : 537.000000

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

OrbPairId : 11784, Prediction : 537.800000

Neg data

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

OrbPairId : 12076864, Prediction : 537.000000

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

OrbPairId : 12085474, Prediction : 537.800000

TestCase: 1095, OrbPairReactId: 2298

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10230, Prediction : 2593.000000

Neg data

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

OrbPairId : 6127601, Prediction : 2594.000000

TestCase: 1211, OrbPairReactId: 3965

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10424, Prediction : 275.200000

Neg data

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

OrbPairId : 6025206, Prediction : 275.800000

TestCase: 1713, OrbPairReactId: 3499

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11276, Prediction : 374.200000

Neg data

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

OrbPairId : 9797713, Prediction : 378.000000

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

OrbPairId : 9722191, Prediction : 377.000000

TestCase: 938, OrbPairReactId: 2745

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9838, Prediction : 249.200000

Neg data

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

OrbPairId : 4082607, Prediction : 249.600000

TestCase: 974, OrbPairReactId: 2775

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9872, Prediction : 190.500000

Neg data

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

OrbPairId : 4384685, Prediction : 190.500000

TestCase: 1581, OrbPairReactId: 3249

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10870, Prediction : 971.500000

Neg data

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

OrbPairId : 8225510, Prediction : 971.500000

TestCase: 788, OrbPairReactId: 3933

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9509, Prediction : 177.200000

Neg data

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

OrbPairId : 2947998, Prediction : 177.800000

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

OrbPairId : 2948389, Prediction : 179.000000

TestCase: 1571, OrbPairReactId: 3837

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10782, Prediction : 800.100000

Neg data

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

OrbPairId : 7697249, Prediction : 800.700000

TestCase: 909, OrbPairReactId: 4005

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9755, Prediction : 227.700000

Neg data

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

OrbPairId : 3671366, Prediction : 230.000000

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

OrbPairId : 3673081, Prediction : 230.800000

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

OrbPairId : 3671258, Prediction : 229.200000

TestCase: 1235, OrbPairReactId: 3531

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10460, Prediction : 403.900000

Neg data

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

OrbPairId : 6230932, Prediction : 405.600000

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

OrbPairId : 6231610, Prediction : 404.900000

TestCase: 783, OrbPairReactId: 2476

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.COC(=O)C1CC[C:20](=[O:21])CC1

OrbPairId : 9504, Prediction : 846.800000

Neg data

[Li:11][c:10]1ccccc1.CO[C:20](=[O:21])C1CCC(=O)CC1

OrbPairId : 3975863, Prediction : 848.000000

TestCase: 921, OrbPairReactId: 2703

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9782, Prediction : 1704.900000

Neg data

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

OrbPairId : 4468139, Prediction : 1705.100000

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

OrbPairId : 4486921, Prediction : 1706.800000

TestCase: 1641, OrbPairReactId: 3308

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]12[CH:5]=[CH:6]C=C[C+:22]1OCCCC2C.[F-:10]

OrbPairId : 10987, Prediction : 1657.500000

Neg data

[H:20][C:21]12C=CC=C[C+:22]1OCCCC2C.[F-:10]

OrbPairId : 8261969, Prediction : 1657.500000

TestCase: 1745, OrbPairReactId: 3468

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11230, Prediction : 357.300000

Neg data

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

OrbPairId : 10062957, Prediction : 357.700000

TestCase: 588, OrbPairReactId: 2077

NumPos: 2, numNeg: 1

Pos data

[H:20][CH:21](C)[CH+:22]c1ccccc1.[OH2:10]

OrbPairId : 9020, Prediction : 821.400000

CC[CH+:20]c1ccccc1.[OH2:10]

OrbPairId : 9021, Prediction : 823.000000

Neg data

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

OrbPairId : 1820763, Prediction : 821.600000

TestCase: 1192, OrbPairReactId: 3521

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10400, Prediction : 1533.000000

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

OrbPairId : 10402, Prediction : 1533.400000

Neg data

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

OrbPairId : 7787515, Prediction : 1534.400000

TestCase: 1593, OrbPairReactId: 1951

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10897, Prediction : 58.000000

Neg data

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

OrbPairId : 7985608, Prediction : 59.000000

TestCase: 1949, OrbPairReactId: 3808

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11778, Prediction : 2815.700000

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

OrbPairId : 11777, Prediction : 2816.100000

Neg data

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

OrbPairId : 12180635, Prediction : 2815.700000

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

OrbPairId : 12197143, Prediction : 2816.100000

TestCase: 1070, OrbPairReactId: 2983

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10130, Prediction : 124.300000

Neg data

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

OrbPairId : 4904683, Prediction : 125.600000

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

OrbPairId : 4907019, Prediction : 124.900000

TestCase: 830, OrbPairReactId: 3442

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9595, Prediction : 1817.100000

Neg data

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

OrbPairId : 3971519, Prediction : 1818.500000

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

OrbPairId : 3975143, Prediction : 1817.100000

TestCase: 783, OrbPairReactId: 2475

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2

OrbPairId : 9503, Prediction : 874.200000

Neg data

[H:20][OH2+:21].[Li][O:10]C1(CCC(CC1)C(=O)OC)c2ccccc2

OrbPairId : 3102319, Prediction : 874.800000

TestCase: 410, OrbPairReactId: 1662

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8494, Prediction : 203.700000

Neg data

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

OrbPairId : 441922, Prediction : 205.300000

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

OrbPairId : 425411, Prediction : 205.300000

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

OrbPairId : 440880, Prediction : 203.700000

TestCase: 314, OrbPairReactId: 1488

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8293, Prediction : 391.900000

Neg data

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

OrbPairId : 56637, Prediction : 393.400000

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

OrbPairId : 90901, Prediction : 393.100000

TestCase: 1015, OrbPairReactId: 2872

NumPos: 1, numNeg: 8

Pos data

[H:20][CH2:21]c1ccncc1.CC(C)[N-:10]C(C)C

OrbPairId : 9989, Prediction : 188.900000

Neg data

[H:20][CH2:21][c:22]1[cH:23]cncc1.CC(C)[N-:10]C(C)C

OrbPairId : 4489468, Prediction : 191.300000

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

OrbPairId : 4489564, Prediction : 194.100000

[H:20][c:21]1[cH:22][n:23]ccc1C.CC(C)[N-:10]C(C)C

OrbPairId : 4490024, Prediction : 193.600000

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

OrbPairId : 4489517, Prediction : 191.600000

Cc1c[cH:20][n:21][cH:22][cH:23]1.CC(C)[N-:10]C(C)C

OrbPairId : 4490491, Prediction : 190.800000

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

OrbPairId : 4490305, Prediction : 193.800000

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

OrbPairId : 4490963, Prediction : 193.400000

[H:20][c:21]1cnccc1C.CC(C)[N-:10]C(C)C

OrbPairId : 4490916, Prediction : 194.500000

TestCase: 1852, OrbPairReactId: 3717

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11604, Prediction : 711.500000

Neg data

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

OrbPairId : 11968838, Prediction : 713.900000

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

OrbPairId : 11875674, Prediction : 712.400000

TestCase: 512, OrbPairReactId: 1821

NumPos: 1, numNeg: 1

Pos data

C[C:20]1(C([Br+:21]1)c2ccccc2)C.[Br-:10]

OrbPairId : 8690, Prediction : 577.200000

Neg data

CC1([CH:20]([Br+:21]1)c2ccccc2)C.[Br-:10]

OrbPairId : 2149086, Prediction : 577.400000

TestCase: 490, OrbPairReactId: 1763

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[CH:6]C=C2[C+:22]1C=CC=C2)Br.[Br-:10]

OrbPairId : 8628, Prediction : 328.500000

Neg data

[H:20][C:21]1(C=CC=C2[C+:22]1C=CC=C2)Br.[Br-:10]

OrbPairId : 665893, Prediction : 328.500000

TestCase: 1757, OrbPairReactId: 2743

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11286, Prediction : 716.000000

Neg data

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

OrbPairId : 10323664, Prediction : 717.000000

TestCase: 1685, OrbPairReactId: 3411

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11178, Prediction : 89.600000

Neg data

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

OrbPairId : 9147403, Prediction : 92.000000

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

OrbPairId : 9147342, Prediction : 90.900000

TestCase: 938, OrbPairReactId: 2747

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9840, Prediction : 675.200000

Neg data

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

OrbPairId : 3993794, Prediction : 675.800000

TestCase: 601, OrbPairReactId: 2114

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9068, Prediction : 177.500000

Neg data

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

OrbPairId : 1678843, Prediction : 177.500000

TestCase: 1921, OrbPairReactId: 3801

NumPos: 1, numNeg: 2

Pos data

[H:20][O:21]C.C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 11763, Prediction : 1377.300000

Neg data

[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C1CCC2(C(C1)CCC[NH2+]2)[O-:10]

OrbPairId : 12385161, Prediction : 1378.100000

[H:20][NH+:21]1CCCC2C1(CCCC2)[O-].C[OH:10]

OrbPairId : 11869531, Prediction : 1378.300000

TestCase: 711, OrbPairReactId: 3370

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9390, Prediction : 107.000000

Neg data

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

OrbPairId : 2434996, Prediction : 108.000000

TestCase: 1775, OrbPairReactId: 3579

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11384, Prediction : 1853.500000

Neg data

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

OrbPairId : 10611863, Prediction : 1853.500000

TestCase: 291, OrbPairReactId: 1449

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8246, Prediction : 496.200000

Neg data

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

OrbPairId : 146038, Prediction : 498.900000

[H:20][CH:21](C[OH2+])[CH:22]=[CH2:23].[Br-:10]

OrbPairId : 142902, Prediction : 497.900000

TestCase: 1604, OrbPairReactId: 3285

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10925, Prediction : 1077.500000

Neg data

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

OrbPairId : 8067028, Prediction : 1077.500000

TestCase: 1571, OrbPairReactId: 3835

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10780, Prediction : 211.500000

Neg data

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

OrbPairId : 7699739, Prediction : 211.500000

TestCase: 577, OrbPairReactId: 1791

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8955, Prediction : 513.500000

Neg data

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

OrbPairId : 1765983, Prediction : 513.500000

TestCase: 359, OrbPairReactId: 1586

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].C[O+:21]=[CH:20]Cc1ccccc1

OrbPairId : 8404, Prediction : 1160.100000

Neg data

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

OrbPairId : 1371366, Prediction : 1160.300000

TestCase: 276, OrbPairReactId: 1416

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8209, Prediction : 29.800000

Neg data

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

OrbPairId : 97132, Prediction : 29.800000

[H:20][O+:21]1C(C1(C)C)C.[Br-:10]

OrbPairId : 99215, Prediction : 30.400000

TestCase: 645, OrbPairReactId: 2202

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9173, Prediction : 90.200000

Neg data

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

OrbPairId : 3593695, Prediction : 90.200000

TestCase: 429, OrbPairReactId: 1670

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8503, Prediction : 2838.000000

Neg data

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

OrbPairId : 1781280, Prediction : 2839.900000

[H:20][O+:21]1CC1CCCCCO.C1C(O1)CCCCC[OH:10]

OrbPairId : 2307093, Prediction : 2838.000000

[H:20][O+:21]1CC1CCCCCO.C1C([O:10]1)CCCCCO

OrbPairId : 1790264, Prediction : 2838.400000

TestCase: 302, OrbPairReactId: 1472

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8272, Prediction : 34.200000

Neg data

[H:20][O+:21]1CC1(C)CC.[Br-:10]

OrbPairId : 19713, Prediction : 34.500000

TestCase: 1722, OrbPairReactId: 2672

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11212, Prediction : 802.500000

Neg data

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

OrbPairId : 9989739, Prediction : 802.500000

TestCase: 396, OrbPairReactId: 1620

NumPos: 1, numNeg: 11

Pos data

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

OrbPairId : 8447, Prediction : 414.400000

Neg data

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

OrbPairId : 750212, Prediction : 414.400000

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

OrbPairId : 805573, Prediction : 414.400000

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

OrbPairId : 445996, Prediction : 414.400000

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

OrbPairId : 515359, Prediction : 414.400000

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

OrbPairId : 607372, Prediction : 414.400000

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

OrbPairId : 463243, Prediction : 414.400000

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

OrbPairId : 677118, Prediction : 414.400000

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

OrbPairId : 764953, Prediction : 414.400000

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

OrbPairId : 819750, Prediction : 414.400000

CC[C+:20](C)C.c1c[cH:10][cH:11][cH:12][cH:13]1

OrbPairId : 623538, Prediction : 414.400000

CC[C+:20](C)C.c1c[cH:13][cH:12][cH:11][cH:10]1

OrbPairId : 531285, Prediction : 414.400000

TestCase: 938, OrbPairReactId: 2295

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9833, Prediction : 165.400000

Neg data

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

OrbPairId : 3944441, Prediction : 165.600000

TestCase: 1515, OrbPairReactId: 3212

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 10740, Prediction : 248.300000

Neg data

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

OrbPairId : 7382618, Prediction : 248.300000

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

OrbPairId : 7415557, Prediction : 248.300000

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

OrbPairId : 7213298, Prediction : 248.300000

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

OrbPairId : 7249993, Prediction : 248.300000

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

OrbPairId : 7299802, Prediction : 248.300000

TestCase: 588, OrbPairReactId: 2080

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9024, Prediction : 637.600000

Neg data

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

OrbPairId : 1724965, Prediction : 639.000000

TestCase: 850, OrbPairReactId: 3965

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9617, Prediction : 193.100000

Neg data

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

OrbPairId : 3394483, Prediction : 193.500000

TestCase: 653, OrbPairReactId: 3862

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21](CC#[C-])[CH2:22][Br:23].[NH2-:10]

OrbPairId : 9184, Prediction : 274.300000

Neg data

[C-:10]#CCCCBr.[C-]#CCC[CH2:20][Br:21]

OrbPairId : 1900366, Prediction : 274.400000

[C-]#CCC[CH2:20][Br:21].[NH2-:10]

OrbPairId : 1983155, Prediction : 275.700000

TestCase: 1175, OrbPairReactId: 3493

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10349, Prediction : 329.800000

Neg data

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

OrbPairId : 5740836, Prediction : 330.600000

TestCase: 1857, 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 : 11622, Prediction : 65.500000

Neg data

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

OrbPairId : 11547752, Prediction : 65.500000

TestCase: 547, OrbPairReactId: 1951

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8847, Prediction : 72.800000

Neg data

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

OrbPairId : 1175967, Prediction : 74.000000

TestCase: 1164, OrbPairReactId: 2695

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10308, Prediction : 2604.200000

Neg data

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

OrbPairId : 8710602, Prediction : 2604.800000

TestCase: 596, OrbPairReactId: 2079

NumPos: 1, numNeg: 10

Pos data

[H:20][CH2:21]c1ccccn1.[NH2-:10]

OrbPairId : 9023, Prediction : 71.700000

Neg data

[H:20][CH2:21][c:22]1cccc[n:23]1.[NH2-:10]

OrbPairId : 2027565, Prediction : 80.700000

C[c:20]1cccc[n:21]1.[NH2-:10]

OrbPairId : 2027446, Prediction : 76.100000

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

OrbPairId : 2027674, Prediction : 78.500000

Cc1[cH:23][cH:22][cH:21][cH:20]n1.[NH2-:10]

OrbPairId : 2030034, Prediction : 75.100000

Cc1cc[cH:21][cH:20]n1.[NH2-:10]

OrbPairId : 2028395, Prediction : 78.300000

Cc1[cH:21][cH:20]ccn1.[NH2-:10]

OrbPairId : 2029917, Prediction : 72.300000

[H:20][c:21]1[cH:22][cH:23]nc(c1)C.[NH2-:10]

OrbPairId : 2029132, Prediction : 74.300000

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

OrbPairId : 2028124, Prediction : 76.300000

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

OrbPairId : 2031523, Prediction : 76.500000

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

OrbPairId : 2031326, Prediction : 75.300000

TestCase: 938, OrbPairReactId: 2746

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9839, Prediction : 561.000000

Neg data

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

OrbPairId : 4138728, Prediction : 561.500000

TestCase: 527, OrbPairReactId: 1892

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8779, Prediction : 566.500000

Neg data

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

OrbPairId : 3083328, Prediction : 566.500000

TestCase: 1783, OrbPairReactId: 3599

NumPos: 1, numNeg: 1

Pos data

[H:20][O:21]c1ccccn1.[OH-:10]

OrbPairId : 11407, Prediction : 735.900000

Neg data

c1cc[n:21][c:20](c1)O.[OH-:10]

OrbPairId : 10653250, Prediction : 736.800000

TestCase: 921, OrbPairReactId: 2702

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9781, Prediction : 763.600000

Neg data

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

OrbPairId : 4312484, Prediction : 763.700000

TestCase: 1921, OrbPairReactId: 3799

NumPos: 2, numNeg: 15

Pos data

C1CC[C:20](=[O:21])C(C1)CCC[NH2:10]

OrbPairId : 11761, Prediction : 2997.100000

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=O)C(C1)CCC[NH2:10]

OrbPairId : 11759, Prediction : 3014.000000

Neg data

[H:20][NH+:21]1CCCC2C1(CCCC2)[OH:10]

OrbPairId : 12563902, Prediction : 3000.800000

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC2(C(C1)CCC[NH2+]2)[OH:10]

OrbPairId : 12563925, Prediction : 3003.000000

C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)[OH:10]

OrbPairId : 12563105, Prediction : 3002.500000

C1CCC(=O)C(C1)CCC[NH2:10].C1CC[C:20]2(C(C1)CCC[NH2+:21]2)O

OrbPairId : 12263191, Prediction : 3009.500000

C1CCC(=O)C(C1)CCC[NH2:10].C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)O

OrbPairId : 12264960, Prediction : 3009.800000

C1CCC(=[O:10])C(C1)CCCN.C1CC[C:20]2(C(C1)CCC[NH2+:21]2)O

OrbPairId : 12034079, Prediction : 3007.600000

C1CCC(=[O:10])C(C1)CCCN.C1CCC2(C(C1)CC[CH2:20][NH2+:21]2)O

OrbPairId : 12036651, Prediction : 3003.500000

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CC[C:11](=[O:10])C(C1)CCCN

OrbPairId : 12025056, Prediction : 3005.100000

C1CC[C:20](=[O:21])C(C1)CCCN

OrbPairId : 12014222, Prediction : 2998.500000

C1CCC(=O)C(C1)CCC[NH2:10].C1CC[C:20](=[O:21])C(C1)CCCN

OrbPairId : 12258528, Prediction : 3000.700000

[H:20][O:21]C12CCCCC1CCC[NH2+]2.C1CCC(=O)C(C1)CCC[NH2:10]

OrbPairId : 12265715, Prediction : 3005.300000

[H:20][CH:21]1CCCC([C:22]1=[O:23])CCCN.C1CCC(=O)C(C1)CCC[NH2:10]

OrbPairId : 12258609, Prediction : 3000.500000

[H:20][C:21]1(CCCC[C:22]1=[O:23])CCCN.C1CCC(=O)C(C1)CCC[NH2:10]

OrbPairId : 12258681, Prediction : 3003.100000

C1CC[C:20]2(C(C1)CCC[NH2+:21]2)[OH:10]

OrbPairId : 12561295, Prediction : 3012.400000

[H:20][NH+:21]1CCCC2C1(CCCC2)O.C1CCC(=[O:10])C(C1)CCCN

OrbPairId : 12037777, Prediction : 3012.600000

TestCase: 1623, OrbPairReactId: 3297

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10965, Prediction : 751.500000

Neg data

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

OrbPairId : 8131625, Prediction : 751.500000

TestCase: 1093, OrbPairReactId: 2510

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10187, Prediction : 218.500000

Neg data

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

OrbPairId : 5114465, Prediction : 218.500000

TestCase: 1487, OrbPairReactId: 3220

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 10711, Prediction : 591.600000

Neg data

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

OrbPairId : 7536525, Prediction : 594.100000

C[C+:20]=O.c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2C(F)(F)F

OrbPairId : 8170603, Prediction : 593.500000

C[C+:20]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F

OrbPairId : 8143056, Prediction : 595.600000

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

OrbPairId : 8424508, Prediction : 593.600000

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

OrbPairId : 8317902, Prediction : 592.600000

TestCase: 369, OrbPairReactId: 1577

NumPos: 1, numNeg: 1

Pos data

C1CC[C:20](=[O:21])CC1.C1CC[NH:10]CC1

OrbPairId : 8391, Prediction : 644.800000

Neg data

[H:20][CH:21]1CCCC[C:22]1=[O:23].C1CC[NH:10]CC1

OrbPairId : 355421, Prediction : 645.300000

TestCase: 601, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9072, Prediction : 120.400000

Neg data

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

OrbPairId : 1695218, Prediction : 120.600000

TestCase: 1164, OrbPairReactId: 2693

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10302, Prediction : 1332.100000

Neg data

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

OrbPairId : 9309902, Prediction : 1332.900000

TestCase: 1095, OrbPairReactId: 2303

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10227, Prediction : 2585.000000

Neg data

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

OrbPairId : 5993372, Prediction : 2586.300000

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

OrbPairId : 5993033, Prediction : 2586.700000

TestCase: 1314, OrbPairReactId: 3143

NumPos: 1, numNeg: 7

Pos data

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

OrbPairId : 10576, Prediction : 23.400000

Neg data

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

OrbPairId : 6575345, Prediction : 25.100000

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

OrbPairId : 6573969, Prediction : 25.200000

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

OrbPairId : 6574803, Prediction : 29.700000

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

OrbPairId : 6574874, Prediction : 27.600000

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

OrbPairId : 6575514, Prediction : 24.100000

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

OrbPairId : 6575457, Prediction : 27.900000

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

OrbPairId : 6575399, Prediction : 28.800000

TestCase: 527, OrbPairReactId: 1894

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8782, Prediction : 552.500000

Neg data

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

OrbPairId : 1838191, Prediction : 552.500000

TestCase: 556, OrbPairReactId: 1904

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8792, Prediction : 112.200000

Neg data

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

OrbPairId : 1436253, Prediction : 112.800000

TestCase: 419, OrbPairReactId: 1621

NumPos: 1, numNeg: 1

Pos data

CC[OH:10].CN[C:20](=[OH+:21])CC#N

OrbPairId : 8448, Prediction : 589.100000

Neg data

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

OrbPairId : 408864, Prediction : 589.900000

TestCase: 1152, OrbPairReactId: 3444

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10300, Prediction : 1546.300000

Neg data

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

OrbPairId : 5586327, Prediction : 1546.300000

TestCase: 1430, OrbPairReactId: 1702

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10676, Prediction : 111.500000

Neg data

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

OrbPairId : 7243453, Prediction : 111.500000

TestCase: 527, OrbPairReactId: 1893

NumPos: 2, numNeg: 8

Pos data

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 8781, Prediction : 505.300000

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 8780, Prediction : 507.300000

Neg data

c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 1510962, Prediction : 508.900000

c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 1511122, Prediction : 508.900000

c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 1707872, Prediction : 505.300000

[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 1149750, Prediction : 507.300000

c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 1824668, Prediction : 510.000000

c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 1824806, Prediction : 510.000000

c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 1994960, Prediction : 513.500000

c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 1995091, Prediction : 513.500000

TestCase: 1713, OrbPairReactId: 3508

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11284, Prediction : 223.800000

Neg data

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

OrbPairId : 9666765, Prediction : 225.700000

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

OrbPairId : 9656344, Prediction : 225.400000

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

OrbPairId : 9666838, Prediction : 225.800000

TestCase: 456, OrbPairReactId: 1745

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8602, Prediction : 1121.200000

Neg data

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

OrbPairId : 721138, Prediction : 1121.400000

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

OrbPairId : 561498, Prediction : 1124.000000

TestCase: 1093, OrbPairReactId: 2513

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10188, Prediction : 355.200000

Neg data

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

OrbPairId : 5134029, Prediction : 355.800000

TestCase: 1871, OrbPairReactId: 3732

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11627, Prediction : 546.500000

Neg data

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

OrbPairId : 11750169, Prediction : 546.500000

TestCase: 1685, OrbPairReactId: 3426

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11174, Prediction : 159.500000

Neg data

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

OrbPairId : 9156964, Prediction : 160.200000

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

OrbPairId : 9158026, Prediction : 161.700000

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

OrbPairId : 9158110, Prediction : 160.600000

TestCase: 1581, OrbPairReactId: 4058

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10871, Prediction : 1000.400000

Neg data

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

OrbPairId : 8246133, Prediction : 1001.300000

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

OrbPairId : 8214778, Prediction : 1001.300000

TestCase: 1604, OrbPairReactId: 3272

NumPos: 3, numNeg: 3

Pos data

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

OrbPairId : 10931, Prediction : 400.600000

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

OrbPairId : 10929, Prediction : 401.800000

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

OrbPairId : 10927, Prediction : 397.200000

Neg data

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

OrbPairId : 8171942, Prediction : 398.900000

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

OrbPairId : 8195367, Prediction : 397.700000

C[CH+:20]C.C[O:10]c1ccccc1Br

OrbPairId : 8098600, Prediction : 398.300000