Misranked Orb Pair Display

TestCase: 1112, OrbPairReactId: 2790

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10237, Prediction : 149.000000

Neg data

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

OrbPairId : 5319692, Prediction : 150.000000

TestCase: 466, OrbPairReactId: 1785

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8652, Prediction : 986.500000

Neg data

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

OrbPairId : 670135, Prediction : 987.000000

TestCase: 782, OrbPairReactId: 1765

NumPos: 1, numNeg: 1

Pos data

CC1CCCC[C:20]1=[O:21].C1CC[NH:10]C1

OrbPairId : 9525, Prediction : 462.900000

Neg data

[H:20][C:21]1(CCCC[C:22]1=[O:23])C.C1CC[NH:10]C1

OrbPairId : 3620729, Prediction : 463.500000

TestCase: 432, OrbPairReactId: 1697

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8544, Prediction : 218.500000

Neg data

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

OrbPairId : 578341, Prediction : 218.500000

TestCase: 1553, OrbPairReactId: 3267

NumPos: 2, numNeg: 8

Pos data

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

OrbPairId : 10896, Prediction : 460.000000

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

OrbPairId : 10891, Prediction : 450.800000

Neg data

C[C+:20]=O.Cc1cc[cH:10][c:11]2c1cccc2

OrbPairId : 7709985, Prediction : 457.600000

C[C+:20]=O.Cc1ccc[c:13]2[c:12]1[cH:11][cH:10]cc2

OrbPairId : 7455818, Prediction : 451.000000

C[C+:20]=O.Cc1[cH:11][cH:10]cc2c1cccc2

OrbPairId : 7762730, Prediction : 454.900000

C[C+:20]=O.Cc1[cH:10][cH:11]cc2c1cccc2

OrbPairId : 7799418, Prediction : 453.100000

C[C+:20]=O.Cc1cccc2c1[cH:10][cH:11]cc2

OrbPairId : 7487064, Prediction : 455.300000

C[C+:20]=O.Cc1cccc2c1cc[cH:10][cH:11]2

OrbPairId : 7571696, Prediction : 457.000000

C[C+:20]=O.Cc1cccc2c1cc[cH:11][cH:10]2

OrbPairId : 7606876, Prediction : 453.000000

C[C+:20]=O.Cc1cccc2c1[cH:11][cH:10]cc2

OrbPairId : 7520584, Prediction : 458.000000

TestCase: 593, OrbPairReactId: 2068

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9006, Prediction : 345.500000

Neg data

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

OrbPairId : 1717744, Prediction : 345.500000

TestCase: 581, OrbPairReactId: 2026

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8950, Prediction : 67.500000

Neg data

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

OrbPairId : 1520225, Prediction : 67.500000

TestCase: 309, OrbPairReactId: 1517

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 8327, Prediction : 505.800000

Neg data

CC[OH:10].CC=[N+:21](C)[CH3:20]

OrbPairId : 63018, Prediction : 506.300000

CC[OH:10].CC=[N+:21]([CH3:20])C

OrbPairId : 62622, Prediction : 506.300000

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

OrbPairId : 61464, Prediction : 507.600000

TestCase: 294, OrbPairReactId: 1455

NumPos: 1, numNeg: 3

Pos data

[H:20][Br:21].C1C=CC[CH:11]=[CH:10]1

OrbPairId : 8253, Prediction : 253.500000

Neg data

[H:20][Br:21].C1C=CC[CH:10]=[CH:11]1

OrbPairId : 245777, Prediction : 253.500000

[H:20][Br:21].C1[CH:10]=[CH:11]CC=C1

OrbPairId : 110585, Prediction : 253.500000

[H:20][Br:21].C1[CH:11]=[CH:10]CC=C1

OrbPairId : 133971, Prediction : 253.500000

TestCase: 1778, OrbPairReactId: 3493

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11404, Prediction : 294.100000

Neg data

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

OrbPairId : 10649545, Prediction : 294.800000

TestCase: 692, OrbPairReactId: 2333

NumPos: 1, numNeg: 1

Pos data

CC(C)[C:20](=[O:21])Cc1ccccc1.CC(C)[C:11](=[CH:10]c1ccccc1)[O-:12]

OrbPairId : 9331, Prediction : 1978.200000

Neg data

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

OrbPairId : 6845599, Prediction : 1978.200000

TestCase: 1177, OrbPairReactId: 2318

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 10352, Prediction : 387.300000

Neg data

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

OrbPairId : 5737508, Prediction : 389.000000

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

OrbPairId : 5778947, Prediction : 387.600000

TestCase: 1649, OrbPairReactId: 3322

NumPos: 2, numNeg: 7

Pos data

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

OrbPairId : 11014, Prediction : 942.400000

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

OrbPairId : 11011, Prediction : 944.000000

Neg data

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

OrbPairId : 9348364, Prediction : 943.700000

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

OrbPairId : 9297299, Prediction : 942.500000

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

OrbPairId : 9642586, Prediction : 947.200000

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

OrbPairId : 9804184, Prediction : 946.200000

C[CH+:20]C.CC(=O)c1[cH:11][cH:10]c2ccccc2c1

OrbPairId : 10065104, Prediction : 942.600000

C[CH+:20]C.CC(=O)c1[cH:10][cH:11]c2ccccc2c1

OrbPairId : 10169149, Prediction : 945.100000

C[CH+:20]C.CC(=O)[c:11]1ccc2ccccc2[cH:10]1

OrbPairId : 9027876, Prediction : 949.000000

TestCase: 317, OrbPairReactId: 1495

NumPos: 1, numNeg: 1

Pos data

CO[CH+:20]Cc1ccccc1.[Br-:10]

OrbPairId : 8302, Prediction : 581.500000

Neg data

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

OrbPairId : 412405, Prediction : 583.900000

TestCase: 986, OrbPairReactId: 2800

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9901, Prediction : 154.300000

Neg data

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

OrbPairId : 4441263, Prediction : 154.300000

TestCase: 1021, OrbPairReactId: 2879

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9998, Prediction : 188.500000

Neg data

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

OrbPairId : 6950989, Prediction : 188.500000

TestCase: 1589, OrbPairReactId: 1791

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10830, Prediction : 322.500000

Neg data

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

OrbPairId : 8098188, Prediction : 322.500000

TestCase: 1836, OrbPairReactId: 3698

NumPos: 1, numNeg: 1

Pos data

c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-].[OH-:10]

OrbPairId : 11571, Prediction : 568.300000

Neg data

c1cc(c(cc1CCCBr)F)[N+](=O)[O-:10].c1cc(c(cc1CC[CH2:20][Br:21])F)[N+](=O)[O-]

OrbPairId : 12086062, Prediction : 568.800000

TestCase: 655, OrbPairReactId: 3863

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9186, Prediction : 123.500000

Neg data

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

OrbPairId : 1923003, Prediction : 124.500000

TestCase: 1795, OrbPairReactId: 3507

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11414, Prediction : 467.400000

Neg data

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

OrbPairId : 10898865, Prediction : 469.500000

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

OrbPairId : 10929160, Prediction : 469.500000

TestCase: 692, OrbPairReactId: 3581

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9328, Prediction : 953.000000

Neg data

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

OrbPairId : 3854752, Prediction : 953.800000

TestCase: 951, OrbPairReactId: 2769

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9865, Prediction : 113.500000

Neg data

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

OrbPairId : 4089904, Prediction : 115.000000

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

OrbPairId : 4081765, Prediction : 113.500000

TestCase: 1746, OrbPairReactId: 3525

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11310, Prediction : 1124.800000

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

OrbPairId : 11311, Prediction : 1124.800000

Neg data

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

OrbPairId : 12131593, Prediction : 1125.400000

TestCase: 1624, OrbPairReactId: 3282

NumPos: 2, numNeg: 4

Pos data

C[CH+:20]C.c1[cH:11][cH:10]c2cc(ccc2c1)C(F)(F)F

OrbPairId : 10921, Prediction : 874.700000

C[CH+:20]C.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F

OrbPairId : 10920, Prediction : 876.300000

Neg data

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

OrbPairId : 8586073, Prediction : 875.000000

C[CH+:20]C.[cH:10]1ccc2cc(ccc2[cH:11]1)C(F)(F)F

OrbPairId : 8251383, Prediction : 878.500000

C[CH+:20]C.c1[cH:10][cH:11]c2cc(ccc2c1)C(F)(F)F

OrbPairId : 8918468, Prediction : 877.500000

C[CH+:20]C.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F

OrbPairId : 9418213, Prediction : 875.200000

TestCase: 782, OrbPairReactId: 2491

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[O-:10]

OrbPairId : 9521, Prediction : 446.500000

Neg data

[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)[O-]

OrbPairId : 3173932, Prediction : 446.500000

TestCase: 1076, OrbPairReactId: 2604

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10173, Prediction : 1999.300000

Neg data

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

OrbPairId : 9122962, Prediction : 1999.700000

TestCase: 433, OrbPairReactId: 1677

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8518, Prediction : 1012.500000

Neg data

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

OrbPairId : 546639, Prediction : 1012.500000

TestCase: 317, OrbPairReactId: 1494

NumPos: 1, numNeg: 1

Pos data

[H:20][Br:21].CO[CH:11]=[CH:10]c1ccccc1

OrbPairId : 8301, Prediction : 326.500000

Neg data

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

OrbPairId : 182013, Prediction : 327.300000

TestCase: 1250, OrbPairReactId: 3075

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10484, Prediction : 30.500000

Neg data

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

OrbPairId : 6228392, Prediction : 30.500000

TestCase: 546, OrbPairReactId: 1922

NumPos: 1, numNeg: 2

Pos data

CC1[C:20]([OH+:21]1)(C)C.[OH2:10]

OrbPairId : 8810, Prediction : 267.900000

Neg data

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

OrbPairId : 1324133, Prediction : 267.900000

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

OrbPairId : 1327150, Prediction : 268.200000

TestCase: 1863, OrbPairReactId: 3713

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11597, Prediction : 1192.500000

Neg data

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

OrbPairId : 11590035, Prediction : 1192.500000

TestCase: 404, OrbPairReactId: 1680

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8521, Prediction : 273.000000

Neg data

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

OrbPairId : 391430, Prediction : 273.900000

TestCase: 400, OrbPairReactId: 1687

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8529, Prediction : 332.100000

Neg data

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

OrbPairId : 319491, Prediction : 332.900000

TestCase: 728, OrbPairReactId: 2365

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9365, Prediction : 1673.000000

Neg data

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

OrbPairId : 3121903, Prediction : 1673.200000

TestCase: 1624, OrbPairReactId: 3283

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10922, Prediction : 1778.500000

Neg data

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

OrbPairId : 8140248, Prediction : 1778.500000

TestCase: 1942, OrbPairReactId: 3811

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11782, Prediction : 280.300000

Neg data

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

OrbPairId : 11939329, Prediction : 280.700000

TestCase: 1147, OrbPairReactId: 3033

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10318, Prediction : 1386.700000

Neg data

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

OrbPairId : 5651866, Prediction : 1389.000000

TestCase: 466, OrbPairReactId: 1786

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8653, Prediction : 450.300000

Neg data

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

OrbPairId : 603921, Prediction : 450.700000

TestCase: 822, OrbPairReactId: 2563

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9602, Prediction : 667.200000

Neg data

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

OrbPairId : 3244622, Prediction : 667.800000

TestCase: 1982, OrbPairReactId: 3819

NumPos: 2, numNeg: 2

Pos data

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

OrbPairId : 11795, Prediction : 398.900000

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

OrbPairId : 11796, Prediction : 398.100000

Neg data

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

OrbPairId : 12083415, Prediction : 398.900000

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

OrbPairId : 12075946, Prediction : 398.100000

TestCase: 1723, OrbPairReactId: 3461

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11220, Prediction : 1427.500000

Neg data

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

OrbPairId : 12030473, Prediction : 1427.500000

TestCase: 782, OrbPairReactId: 2495

NumPos: 1, numNeg: 2

Pos data

[H:20][CH:21]1CCCC([C:22]1=[N+:23]2CCCC2)C.[OH2:10]

OrbPairId : 9526, Prediction : 243.300000

Neg data

[H:20][C:21]1(CCCC[C:22]1=[N+:23]2CCCC2)C.[OH2:10]

OrbPairId : 2930084, Prediction : 244.500000

CC1CCCC[C:20]1=[N+:21]2CCCC2.[OH2:10]

OrbPairId : 2929827, Prediction : 243.800000

TestCase: 1825, OrbPairReactId: 3685

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 11547, Prediction : 1040.300000

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

OrbPairId : 11548, Prediction : 1039.700000

Neg data

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

OrbPairId : 11316536, Prediction : 1040.000000

TestCase: 619, OrbPairReactId: 2111

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9063, Prediction : 611.300000

Neg data

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

OrbPairId : 1786580, Prediction : 611.300000

TestCase: 753, OrbPairReactId: 3909

NumPos: 2, numNeg: 19

Pos data

[H:20][C:21]1(CCCC1=O)[C:22](=[O:23])C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 9470, Prediction : 610.500000

[H:20][C:21]1(CCC[C:22]1=[O:23])C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 9471, Prediction : 605.800000

Neg data

[H:20][CH2:21][C:22](=[O:23])C1CCCC1=O.C1CC=C(C1)[O-:10]

OrbPairId : 3713915, Prediction : 616.300000

[H:20][CH2:21][C:22](=[O:23])C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3727478, Prediction : 616.500000

[H:20][C:21]1(CCCC1=O)[C:22](=[O:23])C.C1CC=C(C1)[O-:10]

OrbPairId : 3714040, Prediction : 622.700000

[H:20][C:21]1(CCC[C:22]1=[O:23])C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3718849, Prediction : 620.700000

[H:20][CH:21]1CCC([C:22]1=[O:23])C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3718729, Prediction : 619.500000

[H:20][CH:21]1CCC([C:22]1=[O:23])C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3733522, Prediction : 608.100000

CC(=O)C1CCC[C:20]1=[O:21].C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3733369, Prediction : 620.400000

CC(=O)C1CCC[C:20]1=[O:21].C1CC=C(C1)[O-:10]

OrbPairId : 3718607, Prediction : 616.100000

[H:20][CH:21]1CCC(C1=O)C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3719556, Prediction : 607.300000

[H:20][CH:21]1CCC(C1=O)C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3734418, Prediction : 606.600000

[H:20][CH:21]1CC(C(=O)C1)C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3719387, Prediction : 606.800000

[H:20][CH:21]1CC(C(=O)C1)C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3734287, Prediction : 609.000000

[H:20][CH:21]1CCC(=O)C1C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3719285, Prediction : 608.300000

[H:20][CH:21]1CCC(=O)C1C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3734155, Prediction : 608.200000

[H:20][C:21]1(CCCC1=O)C(=O)C.C1CC=C(C1)[O-:10]

OrbPairId : 3719187, Prediction : 610.000000

[H:20][C:21]1(CCCC1=O)C(=O)C.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3734039, Prediction : 606.000000

C[C:20](=[O:21])C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3727322, Prediction : 621.500000

C[C:20](=[O:21])C1CCCC1=O.C1CC=C(C1)[O-:10]

OrbPairId : 3713784, Prediction : 613.300000

[H:20][CH2:21]C(=O)C1CCCC1=O.C1C[CH:10]=[C:11](C1)[O-:12]

OrbPairId : 3733913, Prediction : 606.800000

TestCase: 1679, OrbPairReactId: 3418

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11158, Prediction : 347.800000

Neg data

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

OrbPairId : 9036771, Prediction : 349.000000

TestCase: 1582, OrbPairReactId: 1988

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10808, Prediction : 862.500000

Neg data

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

OrbPairId : 8115219, Prediction : 862.500000

TestCase: 699, OrbPairReactId: 2288

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9278, Prediction : 1193.500000

Neg data

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

OrbPairId : 2691814, Prediction : 1193.500000

TestCase: 466, OrbPairReactId: 1787

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8654, Prediction : 1211.800000

Neg data

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

OrbPairId : 683504, Prediction : 1211.900000

TestCase: 1637, OrbPairReactId: 3307

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10986, Prediction : 955.700000

Neg data

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

OrbPairId : 9575296, Prediction : 957.800000

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

OrbPairId : 9169824, Prediction : 957.700000

C[CH+:20]C.CC(=O)c1cccc2c1[cH:11][cH:10]cc2

OrbPairId : 9024665, Prediction : 958.100000

TestCase: 880, OrbPairReactId: 3981

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9697, Prediction : 1320.500000

Neg data

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

OrbPairId : 3779212, Prediction : 1321.000000

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

OrbPairId : 3779264, Prediction : 1321.500000

TestCase: 1570, OrbPairReactId: 1949

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10784, Prediction : 406.900000

Neg data

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

OrbPairId : 7642459, Prediction : 406.900000

TestCase: 1649, OrbPairReactId: 3319

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11008, Prediction : 1721.500000

Neg data

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

OrbPairId : 11669104, Prediction : 1721.500000

TestCase: 1819, OrbPairReactId: 3676

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 11528, Prediction : 697.200000

Neg data

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

OrbPairId : 11228835, Prediction : 698.600000

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

OrbPairId : 11228935, Prediction : 698.800000

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

OrbPairId : 11230079, Prediction : 699.300000

TestCase: 705, OrbPairReactId: 2355

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9353, Prediction : 724.000000

Neg data

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

OrbPairId : 2723325, Prediction : 725.000000

TestCase: 420, OrbPairReactId: 1650

NumPos: 1, numNeg: 1

Pos data

C[C+:20](C)CCC[OH:10]

OrbPairId : 8482, Prediction : 485.400000

Neg data

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

OrbPairId : 437840, Prediction : 485.600000

TestCase: 1184, OrbPairReactId: 4021

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10363, Prediction : 563.900000

Neg data

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

OrbPairId : 5914976, Prediction : 565.000000

TestCase: 442, OrbPairReactId: 1707

NumPos: 1, numNeg: 9

Pos data

C[CH+:20]C.c1ccc(cc1)[NH2:10]

OrbPairId : 8556, Prediction : 576.400000

Neg data

C[CH+:20]C.[cH:11]1[cH:10]cc(cc1)N

OrbPairId : 601932, Prediction : 580.700000

C[CH+:20]C.[cH:10]1[cH:11]cc(cc1)N

OrbPairId : 541755, Prediction : 581.700000

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

OrbPairId : 875655, Prediction : 582.800000

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

OrbPairId : 688205, Prediction : 584.500000

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

OrbPairId : 702486, Prediction : 584.500000

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

OrbPairId : 888469, Prediction : 579.500000

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

OrbPairId : 759158, Prediction : 577.700000

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

OrbPairId : 556404, Prediction : 576.700000

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

OrbPairId : 824805, Prediction : 579.300000

TestCase: 1369, OrbPairReactId: 3202

NumPos: 2, numNeg: 6

Pos data

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

OrbPairId : 10687, Prediction : 228.100000

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

OrbPairId : 10688, Prediction : 230.500000

Neg data

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

OrbPairId : 8483293, Prediction : 228.100000

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

OrbPairId : 8450445, Prediction : 230.500000

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

OrbPairId : 7147175, Prediction : 231.500000

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

OrbPairId : 7147305, Prediction : 231.500000

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

OrbPairId : 7112606, Prediction : 231.900000

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

OrbPairId : 7112715, Prediction : 231.900000

TestCase: 1712, OrbPairReactId: 3487

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11259, Prediction : 1723.100000

Neg data

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

OrbPairId : 11060179, Prediction : 1723.900000

TestCase: 466, OrbPairReactId: 1788

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8655, Prediction : 434.100000

Neg data

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

OrbPairId : 611050, Prediction : 434.900000

TestCase: 1570, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10791, Prediction : 120.500000

Neg data

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

OrbPairId : 7616196, Prediction : 120.500000

TestCase: 705, OrbPairReactId: 2349

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9346, Prediction : 260.000000

Neg data

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

OrbPairId : 2301366, Prediction : 263.000000

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

OrbPairId : 2395851, Prediction : 260.400000

TestCase: 1369, OrbPairReactId: 3205

NumPos: 2, numNeg: 9

Pos data

c1ccc(cc1)C(=O)O[c:13]2[cH:12][cH:11][cH:10]cc2Br.[Br:20][Br:21]

OrbPairId : 10692, Prediction : 983.200000

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

OrbPairId : 10691, Prediction : 971.900000

Neg data

c1ccc([cH:11][cH:10]1)C(=O)Oc2ccccc2Br.[Br:20][Br:21]

OrbPairId : 7640711, Prediction : 975.900000

c1ccc([cH:11][cH:10]1)C(=O)Oc2ccccc2Br.[Br:21][Br:20]

OrbPairId : 7640836, Prediction : 975.900000

[cH:10]1[cH:11][cH:12][c:13](cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21]

OrbPairId : 7161889, Prediction : 981.200000

[cH:10]1[cH:11][cH:12][c:13](cc1)C(=O)Oc2ccccc2Br.[Br:21][Br:20]

OrbPairId : 7162011, Prediction : 981.200000

c1c[cH:10][c:11](cc1)C(=O)Oc2ccccc2Br.[Br:20][Br:21]

OrbPairId : 7132033, Prediction : 982.200000

c1c[cH:10][c:11](cc1)C(=O)Oc2ccccc2Br.[Br:21][Br:20]

OrbPairId : 7132166, Prediction : 982.200000

c1ccc(cc1)C(=O)Oc2[cH:11][cH:10]ccc2Br.[Br:20][Br:21]

OrbPairId : 8916705, Prediction : 972.500000

c1ccc(cc1)C(=O)Oc2[cH:11][cH:10]ccc2Br.[Br:21][Br:20]

OrbPairId : 8916821, Prediction : 972.500000

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

OrbPairId : 8460933, Prediction : 971.900000

TestCase: 1076, OrbPairReactId: 3422

NumPos: 2, numNeg: 1

Pos data

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

OrbPairId : 10174, Prediction : 1099.900000

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

OrbPairId : 10175, Prediction : 1098.800000

Neg data

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

OrbPairId : 12319230, Prediction : 1101.000000

TestCase: 1233, OrbPairReactId: 2595

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 10453, Prediction : 670.400000

Neg data

[CH3:20][Br:21].[CH2:11]=[CH:10]N1CCCCC1

OrbPairId : 6096705, Prediction : 670.500000

[CH3:20][Br:21].[CH2:10]=[CH:11]N1CCCCC1

OrbPairId : 6087485, Prediction : 672.300000

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

OrbPairId : 6128833, Prediction : 672.700000

TestCase: 1756, OrbPairReactId: 3516

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11297, Prediction : 359.300000

Neg data

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

OrbPairId : 10222137, Prediction : 359.700000

TestCase: 561, OrbPairReactId: 3846

NumPos: 1, numNeg: 2

Pos data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCC[O:10]4)O

OrbPairId : 8831, Prediction : 4629.000000

Neg data

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)OCCO4)[OH:10]

OrbPairId : 9740385, Prediction : 4629.000000

[H:20][OH2+:21].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)[O:10]CCO4)O

OrbPairId : 9987890, Prediction : 4629.000000

TestCase: 831, OrbPairReactId: 3955

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9605, Prediction : 688.200000

Neg data

[H][C@]([H])([H])[C@H:20](c1ccccc1)[Br:21].CC[O-:10]

OrbPairId : 4481649, Prediction : 688.800000

TestCase: 535, OrbPairReactId: 1900

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8788, Prediction : 288.500000

Neg data

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

OrbPairId : 1167135, Prediction : 288.500000

TestCase: 338, OrbPairReactId: 1580

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8397, Prediction : 546.500000

Neg data

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

OrbPairId : 516349, Prediction : 546.500000

TestCase: 1510, OrbPairReactId: 3229

NumPos: 2, numNeg: 10

Pos data

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

OrbPairId : 10728, Prediction : 940.400000

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

OrbPairId : 10727, Prediction : 953.000000

Neg data

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

OrbPairId : 7820451, Prediction : 942.600000

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

OrbPairId : 7841569, Prediction : 943.200000

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

OrbPairId : 7494939, Prediction : 951.100000

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

OrbPairId : 7513883, Prediction : 943.600000

C[C+:20]=O.c1[cH:10][cH:11][c:12]2[c:13](c1)cccc2Br

OrbPairId : 7989789, Prediction : 945.300000

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

OrbPairId : 8153747, Prediction : 951.200000

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

OrbPairId : 7613368, Prediction : 948.400000

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

OrbPairId : 8071240, Prediction : 950.000000

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

OrbPairId : 7269332, Prediction : 948.400000

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

OrbPairId : 7697785, Prediction : 946.800000

TestCase: 1369, OrbPairReactId: 3203

NumPos: 1, numNeg: 3

Pos data

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cc(cc2)Br.[Br:20][Br:21]

OrbPairId : 10689, Prediction : 239.100000

Neg data

c1c[cH:10][c:11](cc1)C(=O)Oc2ccc(cc2)Br.[Br:20][Br:21]

OrbPairId : 6883978, Prediction : 239.900000

c1c[cH:10][c:11](cc1)C(=O)Oc2ccc(cc2)Br.[Br:21][Br:20]

OrbPairId : 6884112, Prediction : 239.900000

c1ccc(cc1)C(=O)O[c:11]2[cH:10]cc(cc2)Br.[Br:21][Br:20]

OrbPairId : 7371944, Prediction : 239.100000

TestCase: 980, OrbPairReactId: 2796

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9897, Prediction : 118.300000

Neg data

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

OrbPairId : 4475649, Prediction : 118.300000

TestCase: 1225, OrbPairReactId: 3929

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10447, Prediction : 397.800000

Neg data

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

OrbPairId : 6129936, Prediction : 398.800000

TestCase: 355, OrbPairReactId: 1564

NumPos: 1, numNeg: 3

Pos data

C[C:11](=[O:10])[OH:12].C[C:20](=[OH+:21])Cl

OrbPairId : 8378, Prediction : 193.800000

Neg data

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

OrbPairId : 35046, Prediction : 193.900000

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

OrbPairId : 45628, Prediction : 194.000000

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

OrbPairId : 46186, Prediction : 195.000000

TestCase: 381, OrbPairReactId: 1626

NumPos: 1, numNeg: 1

Pos data

C[OH+:21][C:20](c1ccccc1)(O)[OH:10]

OrbPairId : 8456, Prediction : 381.500000

Neg data

C[OH+:21][C:20](c1ccccc1)([OH:10])O

OrbPairId : 637214, Prediction : 381.500000

TestCase: 666, OrbPairReactId: 2226

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9206, Prediction : 120.500000

Neg data

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

OrbPairId : 2997751, Prediction : 120.500000

TestCase: 699, OrbPairReactId: 3880

NumPos: 1, numNeg: 11

Pos data

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

OrbPairId : 9280, Prediction : 250.000000

Neg data

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

OrbPairId : 2707258, Prediction : 257.100000

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

OrbPairId : 2706712, Prediction : 257.100000

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

OrbPairId : 2702285, Prediction : 259.800000

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

OrbPairId : 2703793, Prediction : 252.700000

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

OrbPairId : 2704934, Prediction : 255.700000

c1cc(ccc1[N+](=O)[O-:10])I.[cH:20]1[cH:21][c:22]([cH:23]cc1[N+](=O)[O-])I

OrbPairId : 2700516, Prediction : 255.300000

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

OrbPairId : 2701186, Prediction : 259.700000

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

OrbPairId : 2242360, Prediction : 258.100000

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

OrbPairId : 2242821, Prediction : 257.900000

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

OrbPairId : 2243491, Prediction : 250.000000

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

OrbPairId : 2242098, Prediction : 252.800000

TestCase: 1637, OrbPairReactId: 3305

NumPos: 1, numNeg: 1

Pos data

[H:20][C:21]1([CH+:22]C=C[c:6]2[c:5]1cccc2C(=O)C)C(C)C.[F-:10]

OrbPairId : 10984, Prediction : 2197.500000

Neg data

[H:20][C:21]1([CH+:22]C=Cc2c1cccc2C(=O)C)C(C)C.[F-:10]

OrbPairId : 8225963, Prediction : 2197.500000

TestCase: 796, OrbPairReactId: 3531

NumPos: 1, numNeg: 3

Pos data

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

OrbPairId : 9524, Prediction : 208.200000

Neg data

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

OrbPairId : 3151875, Prediction : 209.900000

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

OrbPairId : 3151779, Prediction : 209.500000

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

OrbPairId : 3152623, Prediction : 210.400000

TestCase: 1384, OrbPairReactId: 1815

NumPos: 2, numNeg: 18

Pos data

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

OrbPairId : 10643, Prediction : 613.300000

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.[Br:20][Br:21]

OrbPairId : 10642, Prediction : 616.300000

Neg data

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

OrbPairId : 7057582, Prediction : 622.700000

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

OrbPairId : 7057631, Prediction : 622.700000

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

OrbPairId : 7074874, Prediction : 625.300000

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

OrbPairId : 7074928, Prediction : 625.300000

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

OrbPairId : 7083822, Prediction : 620.700000

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

OrbPairId : 7083860, Prediction : 620.700000

CC(=O)c1[cH:11][cH:10]c2ccccc2c1.[Br:20][Br:21]

OrbPairId : 7320087, Prediction : 617.100000

CC(=O)c1[cH:11][cH:10]c2ccccc2c1.[Br:21][Br:20]

OrbPairId : 7320131, Prediction : 617.100000

CC(=O)c1[cH:10][cH:11]c2ccccc2c1.[Br:20][Br:21]

OrbPairId : 7356893, Prediction : 620.500000

CC(=O)c1[cH:10][cH:11]c2ccccc2c1.[Br:21][Br:20]

OrbPairId : 7356933, Prediction : 620.500000

CC(=O)[c:11]1ccc2ccccc2[cH:10]1.[Br:20][Br:21]

OrbPairId : 6955053, Prediction : 630.500000

CC(=O)[c:11]1ccc2ccccc2[cH:10]1.[Br:21][Br:20]

OrbPairId : 6955099, Prediction : 630.500000

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

OrbPairId : 7266089, Prediction : 613.300000

CC(=O)c1ccc2[cH:11][cH:10]ccc2c1.[Br:20][Br:21]

OrbPairId : 7173380, Prediction : 622.900000

CC(=O)c1ccc2[cH:11][cH:10]ccc2c1.[Br:21][Br:20]

OrbPairId : 7173419, Prediction : 622.900000

CC(=O)c1ccc2[cH:10][cH:11]ccc2c1.[Br:21][Br:20]

OrbPairId : 7136141, Prediction : 616.300000

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

OrbPairId : 7228193, Prediction : 624.900000

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

OrbPairId : 7228230, Prediction : 624.900000

TestCase: 1143, OrbPairReactId: 3498

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10290, Prediction : 188.500000

Neg data

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

OrbPairId : 5529258, Prediction : 190.000000

TestCase: 964, OrbPairReactId: 2790

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9890, Prediction : 149.000000

Neg data

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

OrbPairId : 4229126, Prediction : 150.000000

TestCase: 1259, OrbPairReactId: 3089

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10506, Prediction : 148.100000

Neg data

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

OrbPairId : 6298864, Prediction : 148.300000

TestCase: 831, OrbPairReactId: 3954

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9607, Prediction : 688.200000

Neg data

[H][C@@]([H])([H])[C@H:20](c1ccccc1)[Br:21].CC[O-:10]

OrbPairId : 4443467, Prediction : 688.800000

TestCase: 381, OrbPairReactId: 1629

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8459, Prediction : 336.100000

Neg data

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

OrbPairId : 611921, Prediction : 336.900000

TestCase: 1990, OrbPairReactId: 3822

NumPos: 2, numNeg: 21

Pos data

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

OrbPairId : 11802, Prediction : 643.200000

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

OrbPairId : 11801, Prediction : 661.400000

Neg data

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.[N+:20](=O)=[O:21]

OrbPairId : 12163304, Prediction : 658.300000

c1ccc2[c:13](c1)[cH:12][cH:11][cH:10]c2Br.[N+:20](=[O:21])=O

OrbPairId : 12163259, Prediction : 658.300000

c1ccc2[c:11](c1)[cH:10]ccc2Br.[N+:20](=O)=[O:21]

OrbPairId : 12157297, Prediction : 662.300000

c1ccc2[c:11](c1)[cH:10]ccc2Br.[N+:20](=[O:21])=O

OrbPairId : 12157270, Prediction : 662.300000

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

OrbPairId : 12254001, Prediction : 658.300000

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

OrbPairId : 12253973, Prediction : 658.300000

c1cc[c:11]2c(c1)ccc[c:10]2Br.[N+:20](=O)=[O:21]

OrbPairId : 12248870, Prediction : 643.600000

c1cc[c:11]2c(c1)ccc[c:10]2Br.[N+:20](=[O:21])=O

OrbPairId : 12248844, Prediction : 643.600000

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

OrbPairId : 12279148, Prediction : 644.800000

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

OrbPairId : 12279114, Prediction : 644.800000

c1[cH:11][cH:10]c2c(c1)cccc2Br.[N+:20](=O)=[O:21]

OrbPairId : 12305702, Prediction : 651.700000

c1[cH:11][cH:10]c2c(c1)cccc2Br.[N+:20](=[O:21])=O

OrbPairId : 12305678, Prediction : 651.700000

[cH:11]1ccc2c([cH:10]1)cccc2Br.[N+:20](=O)=[O:21]

OrbPairId : 12080996, Prediction : 648.900000

[cH:11]1ccc2c([cH:10]1)cccc2Br.[N+:20](=[O:21])=O

OrbPairId : 12080967, Prediction : 648.900000

c1[cH:10][cH:11]c2c(c1)cccc2Br.[N+:20](=O)=[O:21]

OrbPairId : 12324239, Prediction : 655.700000

c1[cH:10][cH:11]c2c(c1)cccc2Br.[N+:20](=[O:21])=O

OrbPairId : 12324220, Prediction : 655.700000

c1ccc2c(c1)c[cH:11][cH:10]c2Br.[N+:20](=O)=[O:21]

OrbPairId : 12216009, Prediction : 646.700000

c1ccc2c(c1)c[cH:11][cH:10]c2Br.[N+:20](=[O:21])=O

OrbPairId : 12215978, Prediction : 646.700000

c1ccc2c(c1)c[cH:10][cH:11]c2Br.[N+:20](=O)=[O:21]

OrbPairId : 12192861, Prediction : 652.100000

c1ccc2c(c1)c[cH:10][cH:11]c2Br.[N+:20](=[O:21])=O

OrbPairId : 12192828, Prediction : 652.100000

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

OrbPairId : 12274451, Prediction : 643.200000

TestCase: 1103, OrbPairReactId: 4026

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10189, Prediction : 1273.000000

Neg data

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

OrbPairId : 5561257, Prediction : 1274.000000

TestCase: 782, OrbPairReactId: 2492

NumPos: 1, numNeg: 1

Pos data

[H:20][OH2+:21].CC1CCCCC1(N2CCCC2)[OH:10]

OrbPairId : 9522, Prediction : 950.100000

Neg data

[H:20][OH2+:21].CC1CCCCC1([N:10]2CCCC2)O

OrbPairId : 3715451, Prediction : 950.900000

TestCase: 705, OrbPairReactId: 2357

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9355, Prediction : 348.500000

Neg data

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

OrbPairId : 2657250, Prediction : 348.500000

TestCase: 432, OrbPairReactId: 1638

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8545, Prediction : 421.500000

Neg data

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

OrbPairId : 407914, Prediction : 423.000000

TestCase: 740, OrbPairReactId: 3494

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9398, Prediction : 84.400000

Neg data

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

OrbPairId : 2734498, Prediction : 84.600000

TestCase: 1076, OrbPairReactId: 2602

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10172, Prediction : 3175.300000

Neg data

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

OrbPairId : 8105692, Prediction : 3175.700000

TestCase: 532, 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 : 8773, Prediction : 539.100000

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

OrbPairId : 8771, Prediction : 553.600000

Neg data

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

OrbPairId : 1468498, Prediction : 549.500000

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

OrbPairId : 1468654, Prediction : 549.500000

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

OrbPairId : 1445246, Prediction : 554.200000

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

OrbPairId : 1445373, Prediction : 554.200000

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

OrbPairId : 1868285, Prediction : 550.300000

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

OrbPairId : 1868441, Prediction : 550.300000

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

OrbPairId : 2125477, Prediction : 547.100000

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

OrbPairId : 2125605, Prediction : 547.100000

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

OrbPairId : 1159768, Prediction : 543.700000

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

OrbPairId : 1159877, Prediction : 543.700000

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

OrbPairId : 1696073, Prediction : 541.700000

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

OrbPairId : 1696204, Prediction : 541.700000

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

OrbPairId : 1593044, Prediction : 546.700000

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

OrbPairId : 1593170, Prediction : 546.700000

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

OrbPairId : 1967962, Prediction : 539.100000

TestCase: 1265, OrbPairReactId: 3094

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10514, Prediction : 186.600000

Neg data

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

OrbPairId : 6622416, Prediction : 187.400000

TestCase: 758, OrbPairReactId: 2419

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9442, Prediction : 522.800000

Neg data

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

OrbPairId : 2955304, Prediction : 522.900000

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

OrbPairId : 2965895, Prediction : 523.100000

TestCase: 801, OrbPairReactId: 3458

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 9539, Prediction : 2248.600000

Neg data

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

OrbPairId : 3050724, Prediction : 2249.800000

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

OrbPairId : 3055154, Prediction : 2248.600000

TestCase: 1739, OrbPairReactId: 3581

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11386, Prediction : 1230.400000

Neg data

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

OrbPairId : 11317409, Prediction : 1230.600000

TestCase: 338, OrbPairReactId: 1579

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8394, Prediction : 305.100000

Neg data

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

OrbPairId : 493981, Prediction : 305.900000

TestCase: 572, OrbPairReactId: 1901

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8939, Prediction : 190.100000

Neg data

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

OrbPairId : 1535393, Prediction : 190.600000

TestCase: 1705, OrbPairReactId: 3444

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11195, Prediction : 1303.500000

Neg data

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

OrbPairId : 9524682, Prediction : 1303.500000

TestCase: 1795, OrbPairReactId: 3605

NumPos: 1, numNeg: 2

Pos data

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

OrbPairId : 11412, Prediction : 376.300000

Neg data

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

OrbPairId : 10966607, Prediction : 378.000000

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

OrbPairId : 11018917, Prediction : 379.000000

TestCase: 1795, OrbPairReactId: 3508

NumPos: 1, numNeg: 4

Pos data

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

OrbPairId : 11415, Prediction : 223.400000

Neg data

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

OrbPairId : 10879129, Prediction : 223.600000

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

OrbPairId : 10887315, Prediction : 225.000000

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

OrbPairId : 10877787, Prediction : 225.800000

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

OrbPairId : 10887382, Prediction : 225.500000

TestCase: 608, OrbPairReactId: 3856

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9043, Prediction : 585.000000

Neg data

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

OrbPairId : 1963707, Prediction : 586.000000

TestCase: 951, OrbPairReactId: 2762

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9857, Prediction : 83.500000

Neg data

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

OrbPairId : 4150641, Prediction : 83.500000

TestCase: 1649, OrbPairReactId: 3321

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 11010, Prediction : 1549.500000

Neg data

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

OrbPairId : 8496163, Prediction : 1549.500000

TestCase: 1624, OrbPairReactId: 3284

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 10923, Prediction : 1810.500000

Neg data

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

OrbPairId : 8142820, Prediction : 1810.500000

TestCase: 535, OrbPairReactId: 1901

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8789, Prediction : 190.100000

Neg data

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

OrbPairId : 1117013, Prediction : 190.600000

TestCase: 822, OrbPairReactId: 2559

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 9598, Prediction : 730.000000

Neg data

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

OrbPairId : 4263560, Prediction : 731.000000

TestCase: 572, OrbPairReactId: 2020

NumPos: 1, numNeg: 1

Pos data

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

OrbPairId : 8941, Prediction : 768.500000

Neg data

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

OrbPairId : 1667950, Prediction : 768.500000