Misranked Orb Pair Display

TestCase: 1591, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10863, Prediction : 120.500000

Neg data

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

OrbPairId : 7978754, Prediction : 120.500000

TestCase: 1323, OrbPairReactId: 3146

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10580, Prediction : 35.500000

Neg data

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

OrbPairId : 8143467, Prediction : 35.500000

TestCase: 1808, OrbPairReactId: 2838

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11516, Prediction : 1638.000000

Neg data

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

OrbPairId : 11323518, Prediction : 1639.000000

TestCase: 638, OrbPairReactId: 2189

NumPos: 1, numNeg: 1

Pos data

[H:20][NH2:21].c1cc([c-:10]nc1)N

OrbPairId : 9160, Prediction : 1058.400000

Neg data

[H:20][NH2:21].c1[cH:10][c:11]([c-:12]nc1)N

OrbPairId : 1922775, Prediction : 1058.600000

TestCase: 1998, OrbPairReactId: 3825

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11807, Prediction : 645.300000

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

OrbPairId : 11808, Prediction : 645.700000

Neg data

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

OrbPairId : 12388945, Prediction : 645.300000

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

OrbPairId : 12379695, Prediction : 645.700000

TestCase: 716, OrbPairReactId: 2373

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2

OrbPairId : 9376, Prediction : 2502.000000

Neg data

[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)c1ccccc1)c2ccccc2

OrbPairId : 2665514, Prediction : 2503.000000

TestCase: 939, OrbPairReactId: 4025

NumPos: 1, numNeg: 4

Pos data

Cc1c[cH:10][c:11](cc1)O.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 9820, Prediction : 623.900000

Neg data

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

OrbPairId : 4221983, Prediction : 624.200000

Cc1c[cH:10][c:11](cc1)[OH:12].c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 4617996, Prediction : 625.500000

Cc1c[cH:10][c:11](cc1)O.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 4202798, Prediction : 623.900000

Cc1ccc(cc1)[OH:10].c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 4600018, Prediction : 627.000000

TestCase: 1573, OrbPairReactId: 1964

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10835, Prediction : 120.100000

Neg data

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

OrbPairId : 7735152, Prediction : 120.900000

TestCase: 901, OrbPairReactId: 3437

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9751, Prediction : 57.600000

Neg data

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

OrbPairId : 3654386, Prediction : 61.000000

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

OrbPairId : 3654296, Prediction : 58.400000

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

OrbPairId : 3632530, Prediction : 60.000000

TestCase: 1573, OrbPairReactId: 1966

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10836, Prediction : 31.000000

Neg data

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

OrbPairId : 7724710, Prediction : 32.000000

TestCase: 698, OrbPairReactId: 2292

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.CCOC(=O)CC[C:20](=[O:21])Cl

OrbPairId : 9282, Prediction : 731.000000

Neg data

[Li:11][c:10]1ccccc1.CCO[C:20](=[O:21])CCC(=O)Cl

OrbPairId : 2254228, Prediction : 732.000000

TestCase: 500, OrbPairReactId: 1802

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8670, Prediction : 474.500000

Neg data

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

OrbPairId : 1647794, Prediction : 474.500000

TestCase: 1622, OrbPairReactId: 1667

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 10945, Prediction : 1226.500000

Neg data

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

OrbPairId : 8567193, Prediction : 1227.900000

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

OrbPairId : 8633668, Prediction : 1226.900000

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

OrbPairId : 8411672, Prediction : 1227.600000

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

OrbPairId : 8472171, Prediction : 1229.400000

TestCase: 1548, OrbPairReactId: 3243

NumPos: 1, numNeg: 3

Pos data

COc1ccc(cc1)[CH2+:20].CO[c:11]1[cH:10]cc(cc1)CBr

OrbPairId : 10803, Prediction : 984.000000

Neg data

COc1ccc(cc1)[CH2+:20].CO[c:10]1[cH:11][cH:12][c:13](cc1)CBr

OrbPairId : 8605421, Prediction : 986.200000

COc1ccc(cc1)[CH2+:20].CO[c:13]1[cH:12][cH:11][c:10](cc1)CBr

OrbPairId : 8489856, Prediction : 986.600000

COc1ccc(cc1)[CH2+:20].COc1c[cH:10][c:11](cc1)CBr

OrbPairId : 8585877, Prediction : 987.600000

TestCase: 748, OrbPairReactId: 1685

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9434, Prediction : 156.100000

Neg data

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

OrbPairId : 2688868, Prediction : 156.900000

TestCase: 1178, OrbPairReactId: 1538

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10360, Prediction : 260.400000

Neg data

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

OrbPairId : 5722974, Prediction : 261.300000

TestCase: 1509, OrbPairReactId: 1594

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 10721, Prediction : 206.900000

Neg data

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

OrbPairId : 7183957, Prediction : 206.900000

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

OrbPairId : 7194510, Prediction : 206.900000

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

OrbPairId : 7122760, Prediction : 206.900000

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

OrbPairId : 7136493, Prediction : 206.900000

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

OrbPairId : 7154426, Prediction : 206.900000

TestCase: 1688, OrbPairReactId: 1594

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 11148, Prediction : 206.900000

Neg data

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

OrbPairId : 9285580, Prediction : 206.900000

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

OrbPairId : 9297927, Prediction : 206.900000

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

OrbPairId : 9221190, Prediction : 206.900000

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

OrbPairId : 9234884, Prediction : 206.900000

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

OrbPairId : 9253204, Prediction : 206.900000

TestCase: 565, OrbPairReactId: 2013

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8933, Prediction : 472.900000

Neg data

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

OrbPairId : 1384078, Prediction : 473.200000

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

OrbPairId : 1375358, Prediction : 472.900000

TestCase: 475, OrbPairReactId: 1776

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8643, Prediction : 268.900000

Neg data

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

OrbPairId : 734531, Prediction : 270.000000

TestCase: 445, OrbPairReactId: 1466

NumPos: 2, numNeg: 1

Pos data

C[CH+:20][C:11]1(CCCC1)[CH3:10]

OrbPairId : 8615, Prediction : 465.900000

C[CH+:20][C:11]1(CCC[CH2:10]1)C

OrbPairId : 8614, Prediction : 463.100000

Neg data

[H:10][CH:11]1CCCC1(C)[CH+:20]C

OrbPairId : 763314, Prediction : 465.100000

TestCase: 549, OrbPairReactId: 1906

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8794, Prediction : 1068.500000

Neg data

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

OrbPairId : 1571578, Prediction : 1068.500000

TestCase: 1859, OrbPairReactId: 3744

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11659, Prediction : 1014.600000

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

OrbPairId : 11664, Prediction : 1014.900000

Neg data

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

OrbPairId : 12754152, Prediction : 1015.500000

TestCase: 981, OrbPairReactId: 2802

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9903, Prediction : 779.400000

Neg data

$[H:20][CH:21](CC/C(=C(/[O-])\OCC)/C(=O)OCC)[CH2:22][Br:23].CCO/C(=C(\CCCCBr)/C(=O)OCC)/[O-:10]$

OrbPairId : 5375763, Prediction : 781.800000

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

OrbPairId : 5395934, Prediction : 780.400000

TestCase: 565, OrbPairReactId: 2014

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8934, Prediction : 136.500000

Neg data

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

OrbPairId : 1379624, Prediction : 136.500000

TestCase: 638, OrbPairReactId: 2186

NumPos: 2, numNeg: 15

Pos data

[H:20][c:21]1[c:22](cccn1)[Cl:23].[NH2-:10]

OrbPairId : 9156, Prediction : 549.200000

[H:20][c:21]1ccnc[c:22]1[Cl:23].[NH2-:10]

OrbPairId : 9155, Prediction : 550.000000

Neg data

c1c[c:21](cnc1)[Cl:20].[NH2-:10]

OrbPairId : 2140636, Prediction : 555.100000

[H:20][c:21]1[c:22](cccn1)[Cl:23].[NH2-:10]

OrbPairId : 2139996, Prediction : 549.200000

c1[cH:20][c:21](cnc1)Cl.[NH2-:10]

OrbPairId : 2140150, Prediction : 549.500000

[cH:21]1[cH:22][c:23](cn[cH:20]1)Cl.[NH2-:10]

OrbPairId : 2140238, Prediction : 552.300000

c1cc([cH:20][n:21]c1)Cl.[NH2-:10]

OrbPairId : 2139194, Prediction : 561.300000

c1[cH:20][c:21]([cH:22][n:23]c1)Cl.[NH2-:10]

OrbPairId : 2139282, Prediction : 557.200000

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

OrbPairId : 2139124, Prediction : 558.700000

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

OrbPairId : 2138431, Prediction : 551.200000

[cH:21]1cc(cn[cH:20]1)Cl.[NH2-:10]

OrbPairId : 2138338, Prediction : 557.500000

[H:20][c:21]1[cH:22][cH:23]ncc1Cl.[NH2-:10]

OrbPairId : 2137916, Prediction : 555.100000

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

OrbPairId : 2139789, Prediction : 556.600000

c1[cH:21][c:20](cnc1)Cl.[NH2-:10]

OrbPairId : 2139602, Prediction : 551.200000

[H:20][c:21]1c(cccn1)Cl.[NH2-:10]

OrbPairId : 2140881, Prediction : 559.800000

[H:20][c:21]1ccc(cn1)Cl.[NH2-:10]

OrbPairId : 2140800, Prediction : 558.700000

[H:20][c:21]1ccncc1Cl.[NH2-:10]

OrbPairId : 2140954, Prediction : 560.600000

TestCase: 603, OrbPairReactId: 2128

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9084, Prediction : 135.200000

Neg data

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

OrbPairId : 1677161, Prediction : 135.800000

TestCase: 1270, OrbPairReactId: 3087

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10504, Prediction : 167.000000

Neg data

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

OrbPairId : 6662080, Prediction : 168.000000

TestCase: 1249, OrbPairReactId: 3069

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10475, Prediction : 98.100000

Neg data

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

OrbPairId : 6278587, Prediction : 99.700000

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

OrbPairId : 6278769, Prediction : 99.200000

TestCase: 500, OrbPairReactId: 1803

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8671, Prediction : 255.500000

Neg data

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

OrbPairId : 683618, Prediction : 255.500000

TestCase: 1638, OrbPairReactId: 3301

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]12[CH:5]=[CH:6]C=C[C+:22]1CCC2C.[F-:10]

OrbPairId : 10975, Prediction : 2458.500000

Neg data

[H:20][C:21]12C=CC=C[C+:22]1CCC2C.[F-:10]

OrbPairId : 8258115, Prediction : 2458.500000

TestCase: 584, OrbPairReactId: 2041

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8970, Prediction : 168.100000

Neg data

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

OrbPairId : 1525159, Prediction : 168.100000

TestCase: 544, OrbPairReactId: 1946

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 8843, Prediction : 545.300000

CC[CH+:20]C=CC.[OH2:10]

OrbPairId : 8841, Prediction : 548.000000

Neg data

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

OrbPairId : 1207949, Prediction : 546.900000

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

OrbPairId : 1207872, Prediction : 545.700000

TestCase: 1573, OrbPairReactId: 1968

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10838, Prediction : 56.500000

Neg data

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

OrbPairId : 7734167, Prediction : 56.500000

TestCase: 350, OrbPairReactId: 1560

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8374, Prediction : 144.200000

Neg data

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

OrbPairId : 76484, Prediction : 144.800000

TestCase: 981, OrbPairReactId: 2803

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9904, Prediction : 267.700000

Neg data

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

OrbPairId : 4525814, Prediction : 267.700000

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

OrbPairId : 4531332, Prediction : 268.600000

TestCase: 1224, OrbPairReactId: 3937

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10443, Prediction : 744.000000

Neg data

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

OrbPairId : 6375000, Prediction : 745.500000

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

OrbPairId : 6382330, Prediction : 745.500000

TestCase: 640, OrbPairReactId: 2150

NumPos: 1, numNeg: 1

Pos data

C1C[CH2:10][C:11]2(C1)CCC[CH+:20]2

OrbPairId : 9114, Prediction : 857.100000

Neg data

C1CC[C:11]2([CH2:10]1)CCC[CH+:20]2

OrbPairId : 2087074, Prediction : 857.100000

TestCase: 1688, OrbPairReactId: 3414

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11150, Prediction : 2460.500000

Neg data

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

OrbPairId : 9223642, Prediction : 2460.500000

TestCase: 1659, OrbPairReactId: 3378

NumPos: 2, numNeg: 10

Pos data

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

OrbPairId : 11093, Prediction : 913.500000

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

OrbPairId : 11092, Prediction : 921.900000

Neg data

C[CH+:20]C.c1cc[c:11]2c(c1)ccc[c:10]2Br

OrbPairId : 8954432, Prediction : 914.100000

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

OrbPairId : 8961710, Prediction : 918.300000

C[CH+:20]C.c1ccc2[c:11](c1)[cH:10]ccc2Br

OrbPairId : 8836265, Prediction : 923.000000

C[CH+:20]C.c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2Br

OrbPairId : 8998869, Prediction : 913.500000

C[CH+:20]C.c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br

OrbPairId : 8843011, Prediction : 917.000000

C[CH+:20]C.c1[cH:10][cH:11]c2c(c1)cccc2Br

OrbPairId : 9074820, Prediction : 922.600000

C[CH+:20]C.c1ccc2c(c1)c[cH:10][cH:11]c2Br

OrbPairId : 8879596, Prediction : 919.500000

C[CH+:20]C.c1[cH:11][cH:10]c2c(c1)cccc2Br

OrbPairId : 9043199, Prediction : 920.900000

C[CH+:20]C.[cH:11]1ccc2c([cH:10]1)cccc2Br

OrbPairId : 8751092, Prediction : 919.200000

C[CH+:20]C.c1ccc2c(c1)c[cH:11][cH:10]c2Br

OrbPairId : 8910051, Prediction : 917.600000

TestCase: 867, OrbPairReactId: 2623

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9685, Prediction : 189.200000

Neg data

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

OrbPairId : 3500529, Prediction : 189.300000

TestCase: 1946, OrbPairReactId: 3806

NumPos: 2, numNeg: 5

Pos data

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

OrbPairId : 11774, Prediction : 561.600000

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 11772, Prediction : 554.900000

Neg data

COc1cc[cH:10][c:11]2c1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 12274189, Prediction : 560.700000

COc1cc[cH:10][c:11]2c1cccc2.[N+:20](=[O:21])=O

OrbPairId : 12274166, Prediction : 560.700000

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.[N+:20](=O)=[O:21]

OrbPairId : 12279501, Prediction : 557.100000

COc1[cH:10][cH:11][cH:12][c:13]2c1cccc2.[N+:20](=[O:21])=O

OrbPairId : 12279469, Prediction : 557.100000

CO[c:13]1cc[cH:10][c:11]2[c:12]1cccc2.[N+:20](=[O:21])=O

OrbPairId : 12060454, Prediction : 554.900000

TestCase: 382, OrbPairReactId: 1605

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8430, Prediction : 313.000000

Neg data

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

OrbPairId : 258219, Prediction : 314.000000

TestCase: 1107, OrbPairReactId: 3448

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10204, Prediction : 941.200000

Neg data

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

OrbPairId : 5315848, Prediction : 941.800000

TestCase: 672, OrbPairReactId: 3440

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9234, Prediction : 27.400000

Neg data

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

OrbPairId : 2050576, Prediction : 27.500000

TestCase: 1009, OrbPairReactId: 2866

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9982, Prediction : 181.000000

Neg data

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

OrbPairId : 4808683, Prediction : 182.000000

TestCase: 1830, OrbPairReactId: 3720

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11607, Prediction : 436.000000

Neg data

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

OrbPairId : 11383126, Prediction : 437.000000

TestCase: 565, OrbPairReactId: 2011

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8931, Prediction : 81.400000

Neg data

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

OrbPairId : 1386180, Prediction : 81.600000

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

OrbPairId : 1386473, Prediction : 83.000000

TestCase: 882, OrbPairReactId: 3082

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9694, Prediction : 100.400000

Neg data

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

OrbPairId : 3573323, Prediction : 101.900000

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

OrbPairId : 3573535, Prediction : 100.700000

TestCase: 913, OrbPairReactId: 2698

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.CCOC(=O)CC[C:20](=[O:21])C

OrbPairId : 9776, Prediction : 714.700000

Neg data

[Li:11][c:10]1ccccc1.CCO[C:20](=[O:21])CCC(=O)C

OrbPairId : 3709183, Prediction : 716.000000

TestCase: 1766, OrbPairReactId: 3667

NumPos: 1, numNeg: 1

Pos data

[H:20][OH:21].C[CH2:4][C:11](=[CH:10]CC1(CCCCC1=O)C)[O-:12]

OrbPairId : 11511, Prediction : 2086.500000

Neg data

[H:20][OH:21].CC[C:11](=[CH:10]CC1(CCCCC1=O)C)[O-:12]

OrbPairId : 10852364, Prediction : 2086.500000

TestCase: 1128, OrbPairReactId: 3917

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10260, Prediction : 77.500000

Neg data

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

OrbPairId : 5479499, Prediction : 77.500000

TestCase: 1573, OrbPairReactId: 1911

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10840, Prediction : 97.500000

Neg data

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

OrbPairId : 7701620, Prediction : 97.500000

TestCase: 1086, OrbPairReactId: 3425

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10195, Prediction : 916.100000

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

OrbPairId : 10196, Prediction : 915.400000

Neg data

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

OrbPairId : 5128118, Prediction : 916.500000

TestCase: 1766, OrbPairReactId: 3665

NumPos: 1, numNeg: 1

Pos data

[H:20][CH:21](C)[C:22](=[O:23])CCC1(CCCCC1=O)C.[OH-:10]

OrbPairId : 11508, Prediction : 1555.000000

Neg data

[H:20][CH:21](CC1(CCCCC1=O)C)[C:22](=[O:23])CC.[OH-:10]

OrbPairId : 10901411, Prediction : 1555.500000

TestCase: 1885, OrbPairReactId: 3768

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11707, Prediction : 937.500000

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

OrbPairId : 11709, Prediction : 937.900000

Neg data

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

OrbPairId : 12706787, Prediction : 938.500000

TestCase: 455, OrbPairReactId: 1735

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8592, Prediction : 439.400000

Neg data

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

OrbPairId : 754036, Prediction : 439.600000

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

OrbPairId : 757654, Prediction : 441.000000

TestCase: 1573, OrbPairReactId: 1962

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10833, Prediction : 197.600000

Neg data

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

OrbPairId : 7727427, Prediction : 198.500000

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

OrbPairId : 7723060, Prediction : 197.600000

TestCase: 1591, OrbPairReactId: 2068

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10862, Prediction : 215.500000

Neg data

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

OrbPairId : 8046230, Prediction : 215.500000

TestCase: 549, OrbPairReactId: 3832

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8795, Prediction : 1150.400000

Neg data

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

OrbPairId : 1603705, Prediction : 1151.300000

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

OrbPairId : 1566428, Prediction : 1151.300000

TestCase: 425, OrbPairReactId: 1685

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8527, Prediction : 715.200000

Neg data

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

OrbPairId : 402329, Prediction : 715.800000

TestCase: 463, OrbPairReactId: 1750

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8608, Prediction : 479.900000

Neg data

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

OrbPairId : 864586, Prediction : 480.900000

TestCase: 1730, OrbPairReactId: 3498

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11273, Prediction : 188.400000

Neg data

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

OrbPairId : 9751565, Prediction : 190.000000

TestCase: 1700, OrbPairReactId: 3437

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11187, Prediction : 58.300000

Neg data

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

OrbPairId : 9438902, Prediction : 61.000000

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

OrbPairId : 9438865, Prediction : 58.600000

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

OrbPairId : 9430270, Prediction : 59.900000

TestCase: 565, OrbPairReactId: 2010

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8930, Prediction : 309.500000

Neg data

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

OrbPairId : 1417500, Prediction : 309.500000

TestCase: 1766, OrbPairReactId: 3669

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([C:22](=[O:23])CCC2(C1(CCCC2)O)C)C.[OH-:10]

OrbPairId : 11514, Prediction : 1762.400000

Neg data

[H:20][O:21]C12CCCCC1(CCC(=O)C2C)C.[OH-:10]

OrbPairId : 10430518, Prediction : 1762.500000

TestCase: 1853, OrbPairReactId: 3716

NumPos: 1, numNeg: 2

Pos data

CC[C@H]1CCC[C@H]([C@@H:20]1[Cl:21])C.[OH-:10]

OrbPairId : 11603, Prediction : 2485.300000

Neg data

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

OrbPairId : 11539097, Prediction : 2486.700000

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

OrbPairId : 11539216, Prediction : 2487.800000

TestCase: 1830, OrbPairReactId: 3721

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11610, Prediction : 1189.200000

Neg data

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

OrbPairId : 11403654, Prediction : 1189.700000

TestCase: 1720, OrbPairReactId: 3519

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11300, Prediction : 257.500000

Neg data

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

OrbPairId : 9679925, Prediction : 261.000000

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

OrbPairId : 9736677, Prediction : 258.400000

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

OrbPairId : 9726879, Prediction : 260.000000

TestCase: 1785, OrbPairReactId: 3570

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11374, Prediction : 861.200000

Neg data

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

OrbPairId : 10710926, Prediction : 861.800000

TestCase: 1678, OrbPairReactId: 3403

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11130, Prediction : 210.200000

Neg data

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

OrbPairId : 9012484, Prediction : 210.400000

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

OrbPairId : 9012411, Prediction : 211.500000

TestCase: 913, OrbPairReactId: 2699

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(C)(CCC(=O)OCC)c1ccccc1

OrbPairId : 9777, Prediction : 1740.000000

Neg data

[H:20][OH2+:21].[Li][O:10]C(C)(CCC(=O)OCC)c1ccccc1

OrbPairId : 3851499, Prediction : 1741.000000

TestCase: 1799, OrbPairReactId: 3584

NumPos: 1, numNeg: 1

Pos data

$C/C=C\[CH2:20][Cl:21].[OH-:10]$

OrbPairId : 11390, Prediction : 518.100000

Neg data

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

OrbPairId : 10919748, Prediction : 518.800000

TestCase: 1773, OrbPairReactId: 3569

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11373, Prediction : 173.300000

Neg data

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

OrbPairId : 10574504, Prediction : 174.800000

TestCase: 1165, OrbPairReactId: 1636

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10326, Prediction : 788.600000

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

OrbPairId : 10328, Prediction : 789.700000

Neg data

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

OrbPairId : 5660935, Prediction : 788.700000

TestCase: 1213, OrbPairReactId: 3581

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10498, Prediction : 953.000000

Neg data

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

OrbPairId : 7394497, Prediction : 954.000000

TestCase: 919, OrbPairReactId: 4013

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9784, Prediction : 125.200000

Neg data

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

OrbPairId : 3806084, Prediction : 125.800000

[H:20][c:21]1ccc(c(c1)F)[N+](=O)[O-].CC[O-:10]

OrbPairId : 3808899, Prediction : 125.200000

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

OrbPairId : 3805502, Prediction : 126.800000

TestCase: 1808, OrbPairReactId: 3670

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 11515, Prediction : 638.200000

Neg data

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

OrbPairId : 11027033, Prediction : 640.200000

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

OrbPairId : 11025682, Prediction : 640.400000

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

OrbPairId : 11026470, Prediction : 644.400000

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

OrbPairId : 11026527, Prediction : 647.000000

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

OrbPairId : 11026606, Prediction : 643.400000

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

OrbPairId : 11027211, Prediction : 639.000000

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

OrbPairId : 11026392, Prediction : 644.800000

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

OrbPairId : 11027156, Prediction : 643.400000

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

OrbPairId : 11027089, Prediction : 644.000000

TestCase: 1869, OrbPairReactId: 3737

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11641, Prediction : 1630.100000

Neg data

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

OrbPairId : 12587174, Prediction : 1630.900000

TestCase: 1301, OrbPairReactId: 3127

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10557, Prediction : 36.400000

Neg data

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

OrbPairId : 6491581, Prediction : 36.400000

TestCase: 999, OrbPairReactId: 2851

NumPos: 1, numNeg: 7

Pos data

[H:20][CH2:21]c1ccccn1.CC(C)[N-:10]C(C)C

OrbPairId : 9962, Prediction : 198.800000

Neg data

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

OrbPairId : 4962317, Prediction : 201.100000

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

OrbPairId : 4962543, Prediction : 206.000000

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

OrbPairId : 4962866, Prediction : 201.600000

[H:20][c:21]1cccnc1C.CC(C)[N-:10]C(C)C

OrbPairId : 4966304, Prediction : 204.200000

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

OrbPairId : 4966212, Prediction : 203.400000

[H:20][c:21]1ccc(nc1)C.CC(C)[N-:10]C(C)C

OrbPairId : 4966119, Prediction : 202.100000

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

OrbPairId : 4966017, Prediction : 201.600000

TestCase: 1674, OrbPairReactId: 3370

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11149, Prediction : 220.000000

Neg data

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

OrbPairId : 9026477, Prediction : 221.000000

TestCase: 1191, OrbPairReactId: 4002

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 10364, Prediction : 344.300000

Neg data

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

OrbPairId : 5898622, Prediction : 347.700000

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

OrbPairId : 5898741, Prediction : 349.000000

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

OrbPairId : 5893800, Prediction : 347.200000

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

OrbPairId : 5893973, Prediction : 346.000000

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

OrbPairId : 5898957, Prediction : 344.600000

TestCase: 698, OrbPairReactId: 2293

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2

OrbPairId : 9283, Prediction : 2057.000000

Neg data

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)OCC)(c1ccccc1)c2ccccc2

OrbPairId : 2522370, Prediction : 2058.000000

TestCase: 544, OrbPairReactId: 1943

NumPos: 2, numNeg: 1

Pos data

[H:20][CH2:21][CH+:22]C=CCC.[OH2:10]

OrbPairId : 8835, Prediction : 549.700000

CCC=C[CH+:20]C.[OH2:10]

OrbPairId : 8836, Prediction : 552.000000

Neg data

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

OrbPairId : 1334361, Prediction : 550.900000

TestCase: 587, OrbPairReactId: 2083

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9028, Prediction : 251.500000

Neg data

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

OrbPairId : 1666403, Prediction : 251.500000

TestCase: 949, OrbPairReactId: 3567

NumPos: 1, numNeg: 9

Pos data

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

OrbPairId : 9944, Prediction : 252.400000

Neg data

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

OrbPairId : 4058505, Prediction : 253.800000

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

OrbPairId : 4056834, Prediction : 254.800000

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

OrbPairId : 4057828, Prediction : 261.000000

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

OrbPairId : 4057919, Prediction : 258.600000

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

OrbPairId : 4058869, Prediction : 253.000000

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

OrbPairId : 4058787, Prediction : 256.900000

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

OrbPairId : 4058646, Prediction : 257.400000

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

OrbPairId : 4057666, Prediction : 259.200000

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

OrbPairId : 4057746, Prediction : 257.900000

TestCase: 949, OrbPairReactId: 2838

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9945, Prediction : 918.600000

Neg data

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

OrbPairId : 4157555, Prediction : 920.000000

TestCase: 1720, OrbPairReactId: 3518

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11299, Prediction : 213.600000

Neg data

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

OrbPairId : 9707391, Prediction : 215.000000

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

OrbPairId : 9718365, Prediction : 214.700000

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

OrbPairId : 9718300, Prediction : 214.300000

TestCase: 730, OrbPairReactId: 3444

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9369, Prediction : 998.800000

Neg data

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

OrbPairId : 2608358, Prediction : 998.800000

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

OrbPairId : 2598045, Prediction : 999.200000

TestCase: 867, OrbPairReactId: 2624

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9687, Prediction : 228.300000

Neg data

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

OrbPairId : 3471918, Prediction : 228.700000

TestCase: 325, OrbPairReactId: 1513

NumPos: 1, numNeg: 1

Pos data

CCN[C:20](CCC(=O)OC(=O)C)([OH:10])[Cl:21]

OrbPairId : 8323, Prediction : 771.400000

Neg data

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

OrbPairId : 237841, Prediction : 771.600000

TestCase: 1573, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10831, Prediction : 120.500000

Neg data

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

OrbPairId : 7751050, Prediction : 120.500000

TestCase: 1720, OrbPairReactId: 3520

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11302, Prediction : 397.300000

Neg data

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

OrbPairId : 9699295, Prediction : 398.900000

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

OrbPairId : 9713856, Prediction : 397.600000

TestCase: 1202, OrbPairReactId: 3486

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10407, Prediction : 762.000000

Neg data

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

OrbPairId : 7298799, Prediction : 764.300000

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

OrbPairId : 7298911, Prediction : 764.100000

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

OrbPairId : 7300182, Prediction : 763.600000

TestCase: 565, OrbPairReactId: 2016

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8936, Prediction : 255.100000

Neg data

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

OrbPairId : 1447605, Prediction : 255.900000

TestCase: 962, OrbPairReactId: 2773

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)c1ccccc1

OrbPairId : 9869, Prediction : 1584.600000

Neg data

[H:20][OH2+:21].[Li]OC(CCC(=O)C)[c:11]1[cH:10]cc[cH:13][cH:12]1

OrbPairId : 4765333, Prediction : 1585.700000

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)c1ccccc1

OrbPairId : 4220346, Prediction : 1586.800000

TestCase: 867, OrbPairReactId: 2622

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9684, Prediction : 525.000000

Neg data

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

OrbPairId : 3442350, Prediction : 526.000000

TestCase: 748, OrbPairReactId: 2414

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9435, Prediction : 694.500000

Neg data

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

OrbPairId : 2863726, Prediction : 695.800000

TestCase: 1401, OrbPairReactId: 1824

NumPos: 2, numNeg: 14

Pos data

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

OrbPairId : 10658, Prediction : 728.100000

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

OrbPairId : 10657, Prediction : 730.100000

Neg data

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

OrbPairId : 7257761, Prediction : 737.700000

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

OrbPairId : 7257901, Prediction : 737.700000

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

OrbPairId : 7328372, Prediction : 735.700000

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

OrbPairId : 7328495, Prediction : 735.700000

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

OrbPairId : 7494016, Prediction : 728.100000

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

OrbPairId : 6927610, Prediction : 734.700000

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

OrbPairId : 6927713, Prediction : 734.700000

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

OrbPairId : 7024997, Prediction : 730.100000

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

OrbPairId : 7596278, Prediction : 736.700000

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

OrbPairId : 7596402, Prediction : 736.700000

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

OrbPairId : 8120287, Prediction : 732.100000

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

OrbPairId : 8120406, Prediction : 732.100000

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

OrbPairId : 7751188, Prediction : 729.100000

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

OrbPairId : 7751308, Prediction : 729.100000

TestCase: 939, OrbPairReactId: 4023

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH:5]=[C:6](C=C[C+:22]1O)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 9821, Prediction : 1803.500000

Neg data

[H:20][C:21]1(C=C(C=C[C+:22]1O)C)N=Nc2ccccc2.[Cl-:10]

OrbPairId : 3926378, Prediction : 1803.500000

TestCase: 278, OrbPairReactId: 1419

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8212, Prediction : 304.500000

Neg data

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

OrbPairId : 62544, Prediction : 304.500000

TestCase: 325, OrbPairReactId: 1512

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8322, Prediction : 382.000000

Neg data

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

OrbPairId : 682501, Prediction : 384.000000

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

OrbPairId : 683769, Prediction : 383.000000

TestCase: 286, OrbPairReactId: 1446

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8242, Prediction : 212.000000

Neg data

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

OrbPairId : 79526, Prediction : 212.000000

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

OrbPairId : 64776, Prediction : 212.000000

TestCase: 315, OrbPairReactId: 1446

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8311, Prediction : 212.000000

Neg data

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

OrbPairId : 88930, Prediction : 212.000000

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

OrbPairId : 73842, Prediction : 212.000000

TestCase: 295, OrbPairReactId: 1458

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 8257, Prediction : 16.100000

Neg data

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

OrbPairId : 46078, Prediction : 17.100000

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

OrbPairId : 48295, Prediction : 17.800000

TestCase: 584, OrbPairReactId: 2044

NumPos: 2, numNeg: 3

Pos data

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

OrbPairId : 8976, Prediction : 360.900000

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

OrbPairId : 8973, Prediction : 365.000000

Neg data

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

OrbPairId : 1527859, Prediction : 364.000000

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

OrbPairId : 1527769, Prediction : 361.800000

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

OrbPairId : 1527691, Prediction : 362.900000

TestCase: 544, OrbPairReactId: 1945

NumPos: 1, numNeg: 5

Pos data

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

OrbPairId : 8840, Prediction : 637.700000

Neg data

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

OrbPairId : 1223698, Prediction : 639.900000

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

OrbPairId : 1183533, Prediction : 639.900000

[H:20][OH2+:21].C[CH:10]=[CH:11][CH:12]=[CH:13]C

OrbPairId : 1229454, Prediction : 637.900000

[H:20][OH2+:21].C[CH:13]=[CH:12][CH:11]=[CH:10]C

OrbPairId : 1190041, Prediction : 637.900000

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

OrbPairId : 1168443, Prediction : 637.700000

TestCase: 569, OrbPairReactId: 2006

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8926, Prediction : 746.500000

Neg data

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

OrbPairId : 1572329, Prediction : 746.500000

TestCase: 644, OrbPairReactId: 2210

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 9181, Prediction : 79.600000

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

OrbPairId : 9182, Prediction : 80.100000

Neg data

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

OrbPairId : 4138832, Prediction : 80.300000

TestCase: 698, OrbPairReactId: 2291

NumPos: 1, numNeg: 1

Pos data

[Li:11][c:10]1ccccc1.CCOC(=O)CC[C:20](=[O:21])c1ccccc1

OrbPairId : 9281, Prediction : 1536.800000

Neg data

[Li:11][c:10]1ccccc1.CCO[C:20](=[O:21])CCC(=O)c1ccccc1

OrbPairId : 5088741, Prediction : 1538.000000

TestCase: 1830, OrbPairReactId: 3724

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11616, Prediction : 784.500000

Neg data

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

OrbPairId : 11637539, Prediction : 784.500000

TestCase: 638, OrbPairReactId: 2188

NumPos: 1, numNeg: 1

Pos data

[H:20][NH2:21].c1c[c-:10]c(nc1)N

OrbPairId : 9159, Prediction : 868.500000

Neg data

[H:20][NH2:21].c1c[c-:12][c:11]([n:10]c1)N

OrbPairId : 2032391, Prediction : 868.500000

TestCase: 1833, OrbPairReactId: 3703

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11578, Prediction : 1426.000000

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

OrbPairId : 11580, Prediction : 1426.400000

Neg data

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

OrbPairId : 11422112, Prediction : 1426.100000

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

OrbPairId : 11423734, Prediction : 1427.100000

TestCase: 1178, OrbPairReactId: 3040

NumPos: 3, numNeg: 9

Pos data

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

OrbPairId : 10357, Prediction : 671.600000

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

OrbPairId : 10358, Prediction : 672.900000

C[CH:20](CO)[Br:21]

OrbPairId : 10359, Prediction : 662.300000

Neg data

[H:20][O:21][CH+:22]CC.CC(CO)[Br:10]

OrbPairId : 5782379, Prediction : 666.300000

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

OrbPairId : 5771509, Prediction : 671.400000

[H:10][C:11](C)(CO)Br.CC[CH+:20]O

OrbPairId : 5793603, Prediction : 669.000000

[H:20][CH:21](C)[CH+:22]O.CC(CO)[Br:10]

OrbPairId : 5782301, Prediction : 663.500000

CC[CH+:20]O.C[CH:11](CO)[Br:10]

OrbPairId : 5776483, Prediction : 665.800000

CC[CH+:20]O.CC([CH2:11][OH:10])Br

OrbPairId : 5759593, Prediction : 664.900000

CC[CH+:20]O.CC(CO)[Br:10]

OrbPairId : 5782232, Prediction : 668.600000

CC(C[OH:10])Br.C[CH:20](CO)[Br:21]

OrbPairId : 5767668, Prediction : 664.100000

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

OrbPairId : 5771949, Prediction : 664.200000

TestCase: 1413, OrbPairReactId: 1826

NumPos: 2, numNeg: 22

Pos data

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

OrbPairId : 10660, Prediction : 205.900000

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

OrbPairId : 10659, Prediction : 207.900000

Neg data

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

OrbPairId : 7930635, Prediction : 211.700000

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

OrbPairId : 7930768, Prediction : 211.700000

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

OrbPairId : 7257386, Prediction : 213.100000

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

OrbPairId : 7257517, Prediction : 213.100000

[cH:10]1cc[c:13]2cc(cc[c:12]2[cH:11]1)C#N.[Br:20][Br:21]

OrbPairId : 7235242, Prediction : 218.500000

[cH:10]1cc[c:13]2cc(cc[c:12]2[cH:11]1)C#N.[Br:21][Br:20]

OrbPairId : 7235353, Prediction : 218.500000

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

OrbPairId : 7300396, Prediction : 216.300000

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

OrbPairId : 7300526, Prediction : 216.300000

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

OrbPairId : 7448897, Prediction : 205.900000

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

OrbPairId : 6935929, Prediction : 214.700000

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

OrbPairId : 6936030, Prediction : 214.700000

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

OrbPairId : 7025187, Prediction : 207.900000

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

OrbPairId : 7542389, Prediction : 216.700000

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

OrbPairId : 7542505, Prediction : 216.700000

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

OrbPairId : 7977857, Prediction : 212.100000

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

OrbPairId : 7977951, Prediction : 212.100000

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

OrbPairId : 8077937, Prediction : 209.900000

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

OrbPairId : 8078060, Prediction : 209.900000

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

OrbPairId : 7682661, Prediction : 223.500000

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

OrbPairId : 7682785, Prediction : 223.500000

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

OrbPairId : 8262840, Prediction : 222.500000

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

OrbPairId : 8262942, Prediction : 222.500000

TestCase: 1098, 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 : 10212, Prediction : 526.200000

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

OrbPairId : 10213, Prediction : 525.400000

Neg data

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

OrbPairId : 5259227, Prediction : 526.400000

TestCase: 1815, OrbPairReactId: 3683

NumPos: 1, numNeg: 1

Pos data

c1cc[c:20]([c:21](c1)[N+](=O)[O-])F.[OH-:10]

OrbPairId : 11545, Prediction : 99.700000

Neg data

c1cc[c:21]([c:20](c1)[N+](=O)[O-])F.[OH-:10]

OrbPairId : 11135238, Prediction : 100.600000

TestCase: 771, OrbPairReactId: 3921

NumPos: 1, numNeg: 5

Pos data

C1[CH2:20][O:21]1.[CH-:10](C#N)C#N

OrbPairId : 9482, Prediction : 452.300000

Neg data

[CH2:20]1C[O:21]1.[CH-:10](C#N)C#N

OrbPairId : 2847014, Prediction : 452.900000

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

OrbPairId : 2849912, Prediction : 455.400000

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

OrbPairId : 2848487, Prediction : 455.400000

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

OrbPairId : 2849609, Prediction : 457.100000

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

OrbPairId : 2848238, Prediction : 457.100000

TestCase: 716, OrbPairReactId: 2369

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].[Li:11][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2

OrbPairId : 9370, Prediction : 1865.000000

Neg data

[H:20][OH2+:21].[Li][O:10]C(CCC(=O)C)(c1ccccc1)c2ccccc2

OrbPairId : 2654433, Prediction : 1866.000000