TestCase: 1760, 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 : 11370, Prediction : 689.400000

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

OrbPairId : 10328243, Prediction : 690.900000
[H:20][CH2:21][CH:22]=[CH:23]C(=O)C.CC[O-:10]

OrbPairId : 10327432, Prediction : 691.600000
[H:20][C:21](=CC)[C:22](=[O:23])C.CC[O-:10]

OrbPairId : 10327945, Prediction : 698.000000
[H:20][CH2:21][C:22](=[O:23])C=CC.CC[O-:10]

OrbPairId : 10327986, Prediction : 695.500000
[H:20][CH2:21]C(=O)C=CC.CC[O-:10]

OrbPairId : 10328357, Prediction : 690.200000
[H:20][C:21](=CC)C(=O)C.CC[O-:10]

OrbPairId : 10328329, Prediction : 693.900000
[H:20][C:21](=CC(=O)C)C.CC[O-:10]

OrbPairId : 10328289, Prediction : 694.400000
CC[O-:10].CC=C[C:20](=[O:21])C

OrbPairId : 10327848, Prediction : 696.000000
CC[O-:10].C[CH:20]=[CH:21][C:22](=[O:23])C

OrbPairId : 10327892, Prediction : 695.100000

TestCase: 448, OrbPairReactId: 1761

NumPos: 2, numNeg: 2

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

OrbPairId : 8624, Prediction : 960.400000
CCC=C[CH+:20]C.CC[OH:10]

OrbPairId : 8625, Prediction : 964.000000

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

OrbPairId : 541690, Prediction : 962.200000
CC[CH:11]=[CH:10][CH+:20]C

OrbPairId : 683487, Prediction : 961.900000

TestCase: 759, OrbPairReactId: 2421

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4

OrbPairId : 9444, Prediction : 3622.200000

Neg data
[H:20][OH2+:21].[Li][O:10]C(c1ccccc1)(c2ccccc2)C3CCC4(CC3)OCCO4

OrbPairId : 3205446, Prediction : 3624.000000

TestCase: 646, OrbPairReactId: 2204

NumPos: 1, numNeg: 2

Pos data
[H:21][C:20]1(C=CC=C[N-:10]1)N

OrbPairId : 9175, Prediction : 1366.900000

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

OrbPairId : 2039855, Prediction : 1367.300000
C1=C[CH:20]([N-:10]C=C1)[NH2:21]

OrbPairId : 2033222, Prediction : 1369.900000

TestCase: 1801, OrbPairReactId: 3595

NumPos: 1, numNeg: 1

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

OrbPairId : 11402, Prediction : 251.500000

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

OrbPairId : 10951262, Prediction : 251.500000

TestCase: 610, OrbPairReactId: 1901

NumPos: 1, numNeg: 2

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

OrbPairId : 9128, Prediction : 309.700000

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

OrbPairId : 1766135, Prediction : 310.100000
C=C[C:20](=[OH+:21])O.[OH2:10]

OrbPairId : 1766082, Prediction : 310.200000

TestCase: 1645, OrbPairReactId: 3320

NumPos: 1, numNeg: 5

Pos data
C[CH+:20]C.[cH:11]1ccc2c([cH:10]1)cccc2C(F)(F)F

OrbPairId : 11009, Prediction : 617.100000

Neg data
C[CH+:20]C.c1ccc2[c:11](c1)[cH:10]ccc2C(F)(F)F

OrbPairId : 8830181, Prediction : 619.800000
C[CH+:20]C.c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2C(F)(F)F

OrbPairId : 9372329, Prediction : 621.100000
C[CH+:20]C.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2C(F)(F)F

OrbPairId : 9345898, Prediction : 621.600000
C[CH+:20]C.c1[cH:10][cH:11]c2c(c1)cccc2C(F)(F)F

OrbPairId : 9631972, Prediction : 619.300000
C[CH+:20]C.c1[cH:11][cH:10]c2c(c1)cccc2C(F)(F)F

OrbPairId : 9523558, Prediction : 618.100000

TestCase: 676, OrbPairReactId: 3865

NumPos: 1, numNeg: 1

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

OrbPairId : 9212, Prediction : 49.500000

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

OrbPairId : 2188388, Prediction : 49.500000

TestCase: 1665, OrbPairReactId: 3380

NumPos: 1, numNeg: 1

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

OrbPairId : 11096, Prediction : 2425.500000

Neg data
[H:20][C:21]1([CH+:22]C=Cc2c1cccc2C#N)C(C)C.[F-:10]

OrbPairId : 11170731, Prediction : 2425.500000

TestCase: 1137, OrbPairReactId: 3032

NumPos: 1, numNeg: 3

Pos data
CC(C)C(C[CH:20](C(C)C)[Cl:21])Cl

OrbPairId : 10315, Prediction : 1583.400000

Neg data
CC(C)C(C[CH:20](C(C)C)[Cl:21])[Cl:10]

OrbPairId : 5936043, Prediction : 1584.800000
CC(C)[CH:20](CC(C(C)C)[Cl:10])[Cl:21]

OrbPairId : 5901638, Prediction : 1584.800000
CC(C)[CH:20](CC(C(C)C)Cl)[Cl:21]

OrbPairId : 5917547, Prediction : 1584.200000

TestCase: 1689, OrbPairReactId: 3419

NumPos: 1, numNeg: 5

Pos data
CC[C@]1([C@H:20]([18O:21]1)C)C.CC[O-:10]

OrbPairId : 11159, Prediction : 521.900000

Neg data
[H:20][CH2:21]C[C@]1([C@H]([18O]1)C)C.CC[O-:10]

OrbPairId : 9309198, Prediction : 523.800000
[H:20][CH:21](C)[C@]1([C@H]([18O]1)C)C.CC[O-:10]

OrbPairId : 9309228, Prediction : 526.800000
[H:20][C@:21]1([C@]([18O]1)(C)CC)C.CC[O-:10]

OrbPairId : 9308889, Prediction : 524.200000
[H:20][CH2:21][C@@]1([C@H]([18O]1)C)CC.CC[O-:10]

OrbPairId : 9309279, Prediction : 525.300000
[H:20][CH2:21][C@@H]1[C@]([18O]1)(C)CC.CC[O-:10]

OrbPairId : 9309250, Prediction : 523.900000

TestCase: 1005, OrbPairReactId: 2886

NumPos: 1, numNeg: 1

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

OrbPairId : 10005, Prediction : 166.200000

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

OrbPairId : 4584785, Prediction : 166.800000

TestCase: 670, OrbPairReactId: 2286

NumPos: 1, numNeg: 7

Pos data
[Li:11][O:10][C:20](C)(c1ccccc1)[O:21]C(=O)CCC=O

OrbPairId : 9276, Prediction : 1628.400000

Neg data
[H:20][CH:21](CC(=O)OC(C)(c1ccccc1)O[Li])[CH:22]=[O:23].[Li:11][O:10]C(C)(c1ccccc1)OC(=O)CCC=O

OrbPairId : 2027407, Prediction : 1632.300000
[Li:11][O:10]C(C)(c1ccccc1)OC(=O)CCC=O.[Li]OC(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 2027223, Prediction : 1636.200000
[H:20][CH:21](CC(=O)OC(C)(c1ccccc1)[O:10][Li:11])[CH:22]=[O:23]

OrbPairId : 2027293, Prediction : 1632.300000
[Li:11][O:10]C(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 2027119, Prediction : 1636.300000
[Li][O:10]C(C)(c1ccccc1)OC(=O)CCC=O.[Li]OC(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 2056378, Prediction : 1633.100000
[Li][O:10]C(C)(c1ccccc1)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 2056280, Prediction : 1632.800000
[H:20][CH:21](CC(=O)OC(C)(c1ccccc1)O[Li])[CH:22]=[O:23].[Li][O:10]C(C)(c1ccccc1)OC(=O)CCC=O

OrbPairId : 2056551, Prediction : 1630.500000

TestCase: 510, OrbPairReactId: 1867

NumPos: 1, numNeg: 1

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

OrbPairId : 8747, Prediction : 953.500000

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

OrbPairId : 748911, Prediction : 953.500000

TestCase: 1585, OrbPairReactId: 2191

NumPos: 1, numNeg: 1

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)O)O.[OH2:10]

OrbPairId : 10935, Prediction : 794.500000

Neg data
c1ccc(c(c1)[C:20](=[OH+:21])O)C(=O)O.[OH2:10]

OrbPairId : 8284425, Prediction : 794.500000

TestCase: 364, OrbPairReactId: 1587

NumPos: 1, numNeg: 3

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

OrbPairId : 8405, Prediction : 661.100000

Neg data
CC[CH+:20]OC.COC[CH:10]=[CH2:11]

OrbPairId : 141158, Prediction : 661.700000
CC[CH+:20]OC.COC[CH:11]=[CH2:10]

OrbPairId : 149543, Prediction : 663.000000
CC[CH+:20]OC.C[O:10]CC=C

OrbPairId : 111349, Prediction : 663.900000

TestCase: 342, OrbPairReactId: 1526

NumPos: 1, numNeg: 1

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

OrbPairId : 8336, Prediction : 364.000000

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

OrbPairId : 95112, Prediction : 364.900000

TestCase: 467, OrbPairReactId: 1723

NumPos: 1, numNeg: 1

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

OrbPairId : 8576, Prediction : 693.000000

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

OrbPairId : 974162, Prediction : 694.000000

TestCase: 483, OrbPairReactId: 1800

NumPos: 1, numNeg: 1

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

OrbPairId : 8668, Prediction : 398.200000

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

OrbPairId : 849821, Prediction : 398.800000

TestCase: 1521, OrbPairReactId: 3239

NumPos: 2, numNeg: 5

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

OrbPairId : 10754, Prediction : 1045.200000
C[C+:20]=O.CC(=O)c1ccc2[cH:10][cH:11]ccc2c1

OrbPairId : 10753, Prediction : 1047.000000

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

OrbPairId : 8734475, Prediction : 1045.800000
C[C+:20]=O.CC(=O)c1[cH:10][cH:11]c2ccccc2c1

OrbPairId : 8831610, Prediction : 1048.000000
C[C+:20]=O.CC(=O)[c:11]1ccc2ccccc2[cH:10]1

OrbPairId : 7733210, Prediction : 1051.000000
C[C+:20]=O.CC(=O)c1ccc2[cH:11][cH:10]ccc2c1

OrbPairId : 8347103, Prediction : 1050.000000
C[C+:20]=O.CC(=O)c1ccc2cc[cH:10][cH:11]c2c1

OrbPairId : 8491790, Prediction : 1049.000000

TestCase: 1988, OrbPairReactId: 3820

NumPos: 1, numNeg: 7

Pos data
c1ccn[cH:11][cH:10]1.[N+:20](=O)=[O:21]

OrbPairId : 11797, Prediction : 738.700000

Neg data
c1ccn[cH:11][cH:10]1.[N+:20](=[O:21])=O

OrbPairId : 12182610, Prediction : 738.700000
[cH:11]1[cH:10]cncc1.[N+:20](=O)=[O:21]

OrbPairId : 12059268, Prediction : 741.500000
[cH:11]1[cH:10]cncc1.[N+:20](=[O:21])=O

OrbPairId : 12059195, Prediction : 741.500000
[cH:10]1[cH:11]cncc1.[N+:20](=O)=[O:21]

OrbPairId : 12032128, Prediction : 744.700000
[cH:10]1[cH:11]cncc1.[N+:20](=[O:21])=O

OrbPairId : 12032046, Prediction : 744.700000
c1c[cH:11][n:10]cc1.[N+:20](=O)=[O:21]

OrbPairId : 12124155, Prediction : 743.300000
c1c[cH:11][n:10]cc1.[N+:20](=[O:21])=O

OrbPairId : 12124081, Prediction : 743.300000

TestCase: 585, OrbPairReactId: 1932

NumPos: 1, numNeg: 1

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

OrbPairId : 8956, Prediction : 272.900000

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

OrbPairId : 1803244, Prediction : 273.800000

TestCase: 1647, OrbPairReactId: 3368

NumPos: 1, numNeg: 1

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

OrbPairId : 11079, Prediction : 2012.500000

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

OrbPairId : 10922729, Prediction : 2012.500000

TestCase: 1585, OrbPairReactId: 2193

NumPos: 1, numNeg: 1

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

OrbPairId : 10938, Prediction : 1749.500000

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

OrbPairId : 9620712, Prediction : 1749.500000

TestCase: 1824, OrbPairReactId: 3708

NumPos: 1, numNeg: 3

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

OrbPairId : 11588, Prediction : 455.200000

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

OrbPairId : 11306930, Prediction : 457.200000
[H:20][O:21]C(C)(C)CC#N.[OH-:10]

OrbPairId : 11307307, Prediction : 457.800000
CC(C)(C[C:20]#[N:21])O.[OH-:10]

OrbPairId : 11306862, Prediction : 455.500000

TestCase: 670, OrbPairReactId: 2275

NumPos: 2, numNeg: 1

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

OrbPairId : 9266, Prediction : 868.100000
[Li:11][c:10]1ccccc1.C[C:20](=[O:21])OC(=O)CCC=O

OrbPairId : 9264, Prediction : 869.300000

Neg data
[Li:11][c:10]1ccccc1.CC(=O)OC(=O)CC[CH:20]=[O:21]

OrbPairId : 2282750, Prediction : 869.600000

TestCase: 610, OrbPairReactId: 2164

NumPos: 1, numNeg: 1

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

OrbPairId : 9130, Prediction : 458.500000

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

OrbPairId : 1804086, Prediction : 458.500000

TestCase: 488, OrbPairReactId: 1781

NumPos: 1, numNeg: 3

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

OrbPairId : 8649, Prediction : 771.600000

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

OrbPairId : 796519, Prediction : 773.400000
C=CC(=O)[NH2:10].[CH2:20]=[CH:21][C:22](=[O:23])N

OrbPairId : 796719, Prediction : 772.800000
CC[NH2:10].C=C[C:20](=[O:21])N

OrbPairId : 687102, Prediction : 772.100000

TestCase: 1796, OrbPairReactId: 3640

NumPos: 2, numNeg: 3

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

OrbPairId : 11466, Prediction : 1039.200000
c1ccc(cc1)CC(=O)C[C:20](=[O:21])OC(=O)c2ccccc2.[OH-:10]

OrbPairId : 11465, Prediction : 1036.700000

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

OrbPairId : 10920958, Prediction : 1039.900000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)OC(=O)c2ccccc2.[OH-:10]

OrbPairId : 10921111, Prediction : 1039.600000
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])OC(=O)c2ccccc2.[OH-:10]

OrbPairId : 10922774, Prediction : 1039.200000

TestCase: 617, OrbPairReactId: 2103

NumPos: 1, numNeg: 1

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

OrbPairId : 9050, Prediction : 59.100000

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

OrbPairId : 1776665, Prediction : 59.900000

TestCase: 1660, OrbPairReactId: 3374

NumPos: 1, numNeg: 1

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

OrbPairId : 11087, Prediction : 2200.500000

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

OrbPairId : 8712406, Prediction : 2200.500000

TestCase: 510, OrbPairReactId: 1868

NumPos: 2, numNeg: 1

Pos data
CCO[c:13]1[cH:12][cH:11][cH:10]cc1Br.[Br:20][Br:21]

OrbPairId : 8749, Prediction : 932.000000
CCO[c:13]1cc[cH:10][cH:11][c:12]1Br.[Br:20][Br:21]

OrbPairId : 8748, Prediction : 930.500000

Neg data
CCO[c:13]1cc[cH:10][cH:11][c:12]1Br.[Br:21][Br:20]

OrbPairId : 876126, Prediction : 930.500000

TestCase: 403, OrbPairReactId: 1692

NumPos: 1, numNeg: 2

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

OrbPairId : 8536, Prediction : 1013.900000

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

OrbPairId : 624500, Prediction : 1016.300000
CC[NH2:10].C(C[C:20](=[O:21])O)C=O

OrbPairId : 623551, Prediction : 1016.500000

TestCase: 1840, OrbPairReactId: 3410

NumPos: 1, numNeg: 1

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

OrbPairId : 11601, Prediction : 333.600000

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

OrbPairId : 11527108, Prediction : 335.000000

TestCase: 736, OrbPairReactId: 2389

NumPos: 1, numNeg: 1

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

OrbPairId : 9402, Prediction : 517.100000

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

OrbPairId : 2642505, Prediction : 517.900000

TestCase: 778, OrbPairReactId: 2464

NumPos: 1, numNeg: 1

Pos data
[H:21][C:20]1(C=CC=C[N-:10]1)C=C

OrbPairId : 9492, Prediction : 1735.300000

Neg data
C=[CH:21][CH:20]1C=CC=C[N-:10]1

OrbPairId : 3277595, Prediction : 1737.000000

TestCase: 533, OrbPairReactId: 1991

NumPos: 1, numNeg: 1

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

OrbPairId : 8905, Prediction : 52.500000

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

OrbPairId : 1013234, Prediction : 52.500000

TestCase: 380, OrbPairReactId: 1635

NumPos: 1, numNeg: 2

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

OrbPairId : 8465, Prediction : 827.500000

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

OrbPairId : 326230, Prediction : 828.000000
CC[NH:10]C(C=C)(O)OC(=O)C.CCNC(C=C)(O)O[C:20](=[O:21])C

OrbPairId : 332928, Prediction : 828.300000

TestCase: 1647, OrbPairReactId: 3369

NumPos: 1, numNeg: 1

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

OrbPairId : 11080, Prediction : 1867.500000

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

OrbPairId : 8375635, Prediction : 1867.500000

TestCase: 635, OrbPairReactId: 2168

NumPos: 1, numNeg: 3

Pos data
C[CH:11]=[CH:10][CH+:20]C

OrbPairId : 9135, Prediction : 283.700000

Neg data
C[CH:10]=[CH:11][CH+:20]C

OrbPairId : 1829902, Prediction : 287.000000
[H:10][C:11](=C[CH+:20]C)C

OrbPairId : 1858729, Prediction : 285.800000
[H:10][C:11](=CC)[CH+:20]C

OrbPairId : 1861133, Prediction : 284.800000

TestCase: 824, OrbPairReactId: 2527

NumPos: 1, numNeg: 3

Pos data
[Li]/C=[CH:10]/[Li:11].C1[CH2:20][O:21]1

OrbPairId : 9563, Prediction : 254.900000

Neg data
[Li:11]/[CH:10]=C/[Li].C1[CH2:20][O:21]1

OrbPairId : 3185223, Prediction : 254.900000
[Li:11]/[CH:10]=C/[Li].[CH2:20]1C[O:21]1

OrbPairId : 3184700, Prediction : 255.300000
[Li]/C=[CH:10]/[Li:11].[CH2:20]1C[O:21]1

OrbPairId : 3194583, Prediction : 255.300000

TestCase: 1210, OrbPairReactId: 3936

NumPos: 1, numNeg: 3

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

OrbPairId : 10437, Prediction : 383.300000

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

OrbPairId : 6149017, Prediction : 384.100000
C/[C:11](=[CH:10]/[C:20](=[O:21])OC)/[O-:12]

OrbPairId : 6151775, Prediction : 385.400000
C/[C:11](=[CH:10]/[C:20](=O)[O:21]C)/[O-:12]

OrbPairId : 6152246, Prediction : 384.600000

TestCase: 562, OrbPairReactId: 1922

NumPos: 1, numNeg: 1

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

OrbPairId : 8838, Prediction : 267.900000

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

OrbPairId : 1479380, Prediction : 268.700000

TestCase: 1148, OrbPairReactId: 3028

NumPos: 2, numNeg: 1

Pos data
CC[OH:10].C[CH+:20]c1ccccc1

OrbPairId : 10307, Prediction : 781.000000
[H:20][CH2:21][CH+:22]c1ccccc1.CC[OH:10]

OrbPairId : 10304, Prediction : 778.200000

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

OrbPairId : 5777346, Prediction : 779.800000

TestCase: 591, OrbPairReactId: 2060

NumPos: 1, numNeg: 6

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

OrbPairId : 8996, Prediction : 388.500000

Neg data
[CH2:11]=[CH:10]CBr.C=C[CH2:20][Br:21]

OrbPairId : 1583565, Prediction : 389.900000
[CH2:10]=[CH:11]CBr.C=C[CH2:20][Br:21]

OrbPairId : 1580740, Prediction : 391.100000
C=CC[Br:10].C=C[CH2:20][Br:21]

OrbPairId : 1595371, Prediction : 391.400000
[H:20][OH2+:21].C=CC[Br:10]

OrbPairId : 1596238, Prediction : 388.500000
C=C[CH2:20][Br:21]

OrbPairId : 1593854, Prediction : 392.600000
[CH2:11]=[CH:10][CH2:20][Br:21]

OrbPairId : 1583521, Prediction : 393.800000

TestCase: 659, OrbPairReactId: 2224

NumPos: 1, numNeg: 2

Pos data
[H:21][C:20]1(C=CC(=C[N-:10]1)C)N

OrbPairId : 9204, Prediction : 2174.400000

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

OrbPairId : 2089302, Prediction : 2174.600000
CC1=C[N-:10][CH:20](C=C1)[NH2:21]

OrbPairId : 2075558, Prediction : 2176.900000

TestCase: 1973, OrbPairReactId: 3823

NumPos: 2, numNeg: 6

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

OrbPairId : 11804, Prediction : 501.200000
CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-].[N+:20](=O)=[O:21]

OrbPairId : 11803, Prediction : 500.000000

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

OrbPairId : 12106493, Prediction : 505.000000
COc1cc[cH:10][c:11](c1)[N+](=O)[O-].[N+:20](=[O:21])=O

OrbPairId : 12106454, Prediction : 505.000000
COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].[N+:20](=O)=[O:21]

OrbPairId : 12110639, Prediction : 502.400000
COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-].[N+:20](=[O:21])=O

OrbPairId : 12110589, Prediction : 502.400000
CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].[N+:20](=O)=[O:21]

OrbPairId : 12060669, Prediction : 502.000000
CO[c:11]1cccc([cH:10]1)[N+](=O)[O-].[N+:20](=[O:21])=O

OrbPairId : 12060629, Prediction : 502.000000

TestCase: 1665, OrbPairReactId: 3379

NumPos: 1, numNeg: 4

Pos data
C[CH+:20]C.[cH:11]1ccc2c([cH:10]1)cccc2C#N

OrbPairId : 11095, Prediction : 509.500000

Neg data
C[CH+:20]C.c1ccc2[c:11](c1)[cH:10]ccc2C#N

OrbPairId : 9219199, Prediction : 512.400000
C[CH+:20]C.c1[cH:10][cH:11]c2c(c1)cccc2C#N

OrbPairId : 9985241, Prediction : 511.900000
C[CH+:20]C.c1[cH:11][cH:10]c2c(c1)cccc2C#N

OrbPairId : 9896328, Prediction : 510.500000
C[CH+:20]C.c1cc[c:13]2c(c1)ccc[c:12]2[C:11]#[N:10]

OrbPairId : 9649782, Prediction : 514.000000

TestCase: 1854, OrbPairReactId: 3723

NumPos: 1, numNeg: 1

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

OrbPairId : 11615, Prediction : 1968.300000

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

OrbPairId : 12668245, Prediction : 1968.300000

TestCase: 1681, OrbPairReactId: 3406

NumPos: 1, numNeg: 1

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

OrbPairId : 11136, Prediction : 1115.600000

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

OrbPairId : 10542922, Prediction : 1117.000000

TestCase: 1502, OrbPairReactId: 3227

NumPos: 2, numNeg: 3

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

OrbPairId : 10725, Prediction : 1021.000000
C[C+:20]=O.[cH:11]1ccc2cc(ccc2[cH:10]1)C(F)(F)F

OrbPairId : 10724, Prediction : 1022.500000

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

OrbPairId : 7103669, Prediction : 1025.000000
C[C+:20]=O.c1[cH:10][cH:11]c2cc(ccc2c1)C(F)(F)F

OrbPairId : 7373271, Prediction : 1024.000000
C[C+:20]=O.c1ccc2cc([cH:11][cH:10]c2c1)C(F)(F)F

OrbPairId : 7569263, Prediction : 1022.500000

TestCase: 1263, OrbPairReactId: 3073

NumPos: 1, numNeg: 3

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

OrbPairId : 10481, Prediction : 221.700000

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

OrbPairId : 6356067, Prediction : 223.800000
[H:20][CH2:21][C@H:22]([C@H](C)[O-])[Br:23].C[C@@H]([C@@H](C)Br)[O-:10]

OrbPairId : 6356265, Prediction : 221.900000
C[C@@H]([C@@H](C)Br)[O-:10].C[C@@H]([C@@H:20](C)[Br:21])[O-]

OrbPairId : 6355860, Prediction : 222.600000

TestCase: 1873, OrbPairReactId: 3721

NumPos: 1, numNeg: 1

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

OrbPairId : 11662, Prediction : 1189.500000

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

OrbPairId : 11688479, Prediction : 1189.500000

TestCase: 1645, OrbPairReactId: 3323

NumPos: 1, numNeg: 1

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

OrbPairId : 11013, Prediction : 2227.500000

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

OrbPairId : 11216066, Prediction : 2227.500000

TestCase: 767, OrbPairReactId: 3917

NumPos: 1, numNeg: 1

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

OrbPairId : 9480, Prediction : 77.500000

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

OrbPairId : 2924571, Prediction : 77.500000

TestCase: 1538, OrbPairReactId: 3271

NumPos: 2, numNeg: 3

Pos data
C[C+:20]=O.c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 10903, Prediction : 1082.700000
C[C+:20]=O.[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-]

OrbPairId : 10902, Prediction : 1084.000000

Neg data
C[C+:20]=O.[cH:10]1ccc2cc(ccc2[cH:11]1)[N+](=O)[O-]

OrbPairId : 7327502, Prediction : 1086.400000
C[C+:20]=O.c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 7973334, Prediction : 1085.400000
C[C+:20]=O.c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-]

OrbPairId : 8117756, Prediction : 1084.400000

TestCase: 380, OrbPairReactId: 1634

NumPos: 1, numNeg: 3

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

OrbPairId : 8464, Prediction : 632.700000

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

OrbPairId : 267002, Prediction : 633.700000
CC[NH2:10].C=C[C:20](=[O:21])O

OrbPairId : 202391, Prediction : 635.900000
CC[NH2:10].[CH2:20]=[CH:21][C:22](=[O:23])O

OrbPairId : 202457, Prediction : 634.700000

TestCase: 604, OrbPairReactId: 2160

NumPos: 1, numNeg: 1

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

OrbPairId : 9124, Prediction : 300.200000

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

OrbPairId : 1694543, Prediction : 300.200000

TestCase: 824, OrbPairReactId: 2526

NumPos: 1, numNeg: 1

Pos data
[H:20][OH2+:21].[Li:11][CH:10]=CCC[O-]

OrbPairId : 9562, Prediction : 361.800000

Neg data
[H:20][OH2+:21].[Li]C=CCC[O-:10]

OrbPairId : 3191338, Prediction : 363.000000

TestCase: 533, OrbPairReactId: 1994

NumPos: 1, numNeg: 1

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

OrbPairId : 8909, Prediction : 591.500000

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

OrbPairId : 1022240, Prediction : 591.500000

TestCase: 1032, OrbPairReactId: 2899

NumPos: 1, numNeg: 1

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

OrbPairId : 10025, Prediction : 263.000000

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

OrbPairId : 4608848, Prediction : 264.000000

TestCase: 815, OrbPairReactId: 3941

NumPos: 1, numNeg: 5

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

OrbPairId : 9629, Prediction : 422.400000

Neg data
[cH:10]1[cH:11]cc(cc1)N.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3117944, Prediction : 422.900000
c1c[cH:10][c:11](cc1)[NH2:12].c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3717195, Prediction : 425.600000
c1c[cH:10][c:11](cc1)N.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3301218, Prediction : 424.600000
[cH:10]1[cH:11][cH:12][c:13](cc1)N.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3319405, Prediction : 422.400000
c1ccc(cc1)[NH2:10].c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3700003, Prediction : 427.000000

TestCase: 533, OrbPairReactId: 1993

NumPos: 1, numNeg: 1

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

OrbPairId : 8908, Prediction : 552.500000

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

OrbPairId : 1220010, Prediction : 552.500000

TestCase: 1555, OrbPairReactId: 3254

NumPos: 1, numNeg: 1

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

OrbPairId : 10875, Prediction : 588.500000

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

OrbPairId : 7975427, Prediction : 588.500000

TestCase: 510, OrbPairReactId: 1866

NumPos: 1, numNeg: 1

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

OrbPairId : 8746, Prediction : 652.500000

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

OrbPairId : 1487907, Prediction : 652.500000

TestCase: 403, OrbPairReactId: 1690

NumPos: 2, numNeg: 1

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

OrbPairId : 8533, Prediction : 641.500000
CC[NH2:10].CC(=O)O[C:20](=[O:21])CCC=O

OrbPairId : 8534, Prediction : 640.500000

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

OrbPairId : 356419, Prediction : 640.900000

TestCase: 403, OrbPairReactId: 1638

NumPos: 1, numNeg: 2

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

OrbPairId : 8537, Prediction : 421.100000

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

OrbPairId : 370760, Prediction : 421.800000
CC[NH2:10].C[C:20](=[O:21])O

OrbPairId : 311727, Prediction : 423.000000

TestCase: 1167, OrbPairReactId: 1446

NumPos: 1, numNeg: 2

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

OrbPairId : 10325, Prediction : 212.000000

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

OrbPairId : 5655802, Prediction : 212.000000
C[CH+:20][C:11]([CH3:10])(C)C

OrbPairId : 5651752, Prediction : 212.000000

TestCase: 1508, OrbPairReactId: 1620

NumPos: 1, numNeg: 5

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

OrbPairId : 10707, Prediction : 489.700000

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

OrbPairId : 7408497, Prediction : 489.700000
CC[C+:20](C)C.[cH:11]1[cH:10]cccc1

OrbPairId : 7445747, Prediction : 489.700000
CC[C+:20](C)C.c1c[cH:10][cH:11]cc1

OrbPairId : 7222016, Prediction : 489.700000
CC[C+:20](C)C.c1c[cH:11][cH:10]cc1

OrbPairId : 7263077, Prediction : 489.700000
CC[C+:20](C)C.c1ccc[cH:10][cH:11]1

OrbPairId : 7316892, Prediction : 489.700000

TestCase: 1796, OrbPairReactId: 3642

NumPos: 1, numNeg: 1

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

OrbPairId : 11468, Prediction : 1320.400000

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

OrbPairId : 12855939, Prediction : 1320.600000

TestCase: 380, OrbPairReactId: 1637

NumPos: 1, numNeg: 3

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

OrbPairId : 8468, Prediction : 847.700000

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

OrbPairId : 358907, Prediction : 850.600000
CC[NH:10][C:20](C)([OH:21])OC(=O)C=C

OrbPairId : 258822, Prediction : 847.700000
CC[NH:10]C(C)(O)OC(=O)C=C.CCNC(C)(O)O[C:20](=[O:21])C=C

OrbPairId : 261369, Prediction : 850.700000

TestCase: 846, OrbPairReactId: 3964

NumPos: 1, numNeg: 1

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

OrbPairId : 9737, Prediction : 2487.500000

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

OrbPairId : 3312600, Prediction : 2487.500000

TestCase: 1873, OrbPairReactId: 3720

NumPos: 1, numNeg: 1

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

OrbPairId : 11660, Prediction : 436.000000

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

OrbPairId : 11683019, Prediction : 437.000000

TestCase: 510, OrbPairReactId: 1871

NumPos: 2, numNeg: 2

Pos data
CCO[c:13]1[cH:12][cH:11][cH:10]cc1.[Br:20][Br:21]

OrbPairId : 8752, Prediction : 304.700000
CCO[c:11]1[cH:10]cccc1.[Br:20][Br:21]

OrbPairId : 8753, Prediction : 304.300000

Neg data
CCO[c:13]1[cH:12][cH:11][cH:10]cc1.[Br:21][Br:20]

OrbPairId : 1066908, Prediction : 304.700000
CCO[c:11]1[cH:10]cccc1.[Br:21][Br:20]

OrbPairId : 1051283, Prediction : 304.300000

TestCase: 659, OrbPairReactId: 2222

NumPos: 1, numNeg: 1

Pos data
[H:21][C:20]1(C(=CC=C[N-:10]1)C)N

OrbPairId : 9201, Prediction : 1385.800000

Neg data
CC1=CC=C[N-:10][CH:20]1[NH2:21]

OrbPairId : 2147919, Prediction : 1387.900000

TestCase: 533, OrbPairReactId: 1995

NumPos: 2, numNeg: 1

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

OrbPairId : 8911, Prediction : 1080.000000
CCC(=O)O[c:13]1cc[cH:10][cH:11][c:12]1Br.[Br:20][Br:21]

OrbPairId : 8910, Prediction : 1078.500000

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

OrbPairId : 1559660, Prediction : 1078.500000

TestCase: 736, OrbPairReactId: 2387

NumPos: 1, numNeg: 4

Pos data
[H:20][CH2:21][C:22](=[N+:23](CC)CC)C#CC.[OH2:10]

OrbPairId : 9400, Prediction : 488.800000

Neg data
CC[N+:23](=[C:22](C)[C:21]#[C:20]C)CC.[OH2:10]

OrbPairId : 2941823, Prediction : 490.700000
CC[N+:21](=[C:20](C)C#CC)CC.[OH2:10]

OrbPairId : 2941621, Prediction : 491.900000
CC[N+:21](=C(C)C#CC)[CH2:20]C.[OH2:10]

OrbPairId : 2943306, Prediction : 489.300000
C[CH2:20][N+:21](=C(C)C#CC)CC.[OH2:10]

OrbPairId : 2940478, Prediction : 489.300000

TestCase: 855, OrbPairReactId: 3408

NumPos: 1, numNeg: 1

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

OrbPairId : 9664, Prediction : 137.400000

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

OrbPairId : 3371601, Prediction : 137.600000

TestCase: 1585, OrbPairReactId: 2195

NumPos: 1, numNeg: 1

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

OrbPairId : 10940, Prediction : 1201.500000

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

OrbPairId : 9037483, Prediction : 1201.500000

TestCase: 408, OrbPairReactId: 1693

NumPos: 1, numNeg: 1

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

OrbPairId : 8538, Prediction : 305.000000

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

OrbPairId : 700806, Prediction : 306.000000

TestCase: 1660, OrbPairReactId: 1620

NumPos: 1, numNeg: 5

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

OrbPairId : 11083, Prediction : 489.700000

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

OrbPairId : 8997281, Prediction : 489.700000
CC[C+:20](C)C.[cH:11]1[cH:10]cccc1

OrbPairId : 9034369, Prediction : 489.700000
CC[C+:20](C)C.c1c[cH:10][cH:11]cc1

OrbPairId : 8820100, Prediction : 489.700000
CC[C+:20](C)C.c1c[cH:11][cH:10]cc1

OrbPairId : 8858269, Prediction : 489.700000
CC[C+:20](C)C.c1ccc[cH:10][cH:11]1

OrbPairId : 8910499, Prediction : 489.700000

TestCase: 1614, OrbPairReactId: 3245

NumPos: 2, numNeg: 1

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

OrbPairId : 11041, Prediction : 695.600000
C[CH+:20]C.CO[c:13]1[cH:12][cH:11][cH:10]c(c1)[N+](=O)[O-]

OrbPairId : 11040, Prediction : 695.200000

Neg data
C[CH+:20]C.COc1[cH:10][cH:11][cH:12][c:13](c1)[N+](=O)[O-]

OrbPairId : 8218515, Prediction : 697.400000

TestCase: 510, OrbPairReactId: 1865

NumPos: 1, numNeg: 1

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

OrbPairId : 8745, Prediction : 235.500000

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

OrbPairId : 1490184, Prediction : 235.500000

TestCase: 1186, OrbPairReactId: 3045

NumPos: 2, numNeg: 14

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

OrbPairId : 10382, Prediction : 667.800000
C[CH:20](COC)[Br:21]

OrbPairId : 10383, Prediction : 654.400000

Neg data
CC[CH+:20][O:10]C

OrbPairId : 5975724, Prediction : 664.200000
[H:10][C:11](C)(COC)Br.CC[CH+:20]OC

OrbPairId : 5903816, Prediction : 665.500000
[H:20][CH:21](C)[CH+:22]OC.CC(COC)[Br:10]

OrbPairId : 5890272, Prediction : 659.600000
CC[CH+:20]OC.C[CH:11](COC)[Br:10]

OrbPairId : 5883777, Prediction : 660.200000
CC[CH+:20]OC.CC([CH2:11][O:10]C)Br

OrbPairId : 5850420, Prediction : 657.800000
CC[CH+:20]OC.CC(COC)[Br:10]

OrbPairId : 5890176, Prediction : 664.800000
CC[CH+:20]OC.CC(C[O:10]C)Br

OrbPairId : 5864031, Prediction : 669.000000
CC(C[O:10]C)Br.C[CH:20](COC)[Br:21]

OrbPairId : 5859877, Prediction : 659.000000
C[CH:20](C[O:10]C)[Br:21]

OrbPairId : 5859794, Prediction : 658.600000
[H:20][C+:21](CC)OC.CC(C[O:10]C)Br

OrbPairId : 5864827, Prediction : 660.300000
CC[CH+][O:10]C.CC[CH+:20]OC

OrbPairId : 5975800, Prediction : 661.500000
[H:20][CH:21](C)[CH+:22]OC.CC[CH+][O:10]C

OrbPairId : 5975950, Prediction : 660.200000
[H:20][C+:21](CC)OC.CC[CH+][O:10]C

OrbPairId : 5976995, Prediction : 656.200000
CC[CH+:20][O:10][CH3:11]

OrbPairId : 5969642, Prediction : 656.600000

TestCase: 670, OrbPairReactId: 2285

NumPos: 1, numNeg: 1

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

OrbPairId : 9275, Prediction : 2484.900000

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

OrbPairId : 2234152, Prediction : 2486.000000

TestCase: 380, OrbPairReactId: 1636

NumPos: 2, numNeg: 1

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

OrbPairId : 8466, Prediction : 788.400000
CC[NH2:10].CC(=O)O[C:20](=[O:21])C=C

OrbPairId : 8467, Prediction : 789.700000

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

OrbPairId : 213202, Prediction : 788.600000

TestCase: 448, OrbPairReactId: 1762

NumPos: 2, numNeg: 1

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

OrbPairId : 8627, Prediction : 772.800000
CC[CH+:20]C=CC.CC[OH:10]

OrbPairId : 8626, Prediction : 775.000000

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

OrbPairId : 549708, Prediction : 773.200000

TestCase: 510, OrbPairReactId: 1864

NumPos: 1, numNeg: 1

Pos data
CCO[c:11]1[cH:10]cc(cc1)Br.[Br:20][Br:21]

OrbPairId : 8744, Prediction : 601.500000

Neg data
CCO[c:11]1[cH:10]cc(cc1)Br.[Br:21][Br:20]

OrbPairId : 848821, Prediction : 601.500000

TestCase: 1760, 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 : 11368, Prediction : 1638.100000

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

OrbPairId : 10435147, Prediction : 1638.900000

TestCase: 1390, OrbPairReactId: 1893

NumPos: 2, numNeg: 18

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

OrbPairId : 10668, Prediction : 751.400000
[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 10667, Prediction : 754.200000

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

OrbPairId : 7198147, Prediction : 755.000000
c1cc[c:13]2cc([cH:10][cH:11][c:12]2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7198266, Prediction : 755.000000
[cH:10]1cc[c:13]2cc(cc[c:12]2[cH:11]1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7174627, Prediction : 760.600000
[cH:10]1cc[c:13]2cc(cc[c:12]2[cH:11]1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7174743, Prediction : 760.600000
c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7242909, Prediction : 757.400000
c1[cH:10][cH:11][c:12]2cc(cc[c:13]2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7243039, Prediction : 757.400000
c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7398593, Prediction : 751.400000
[cH:10]1ccc2cc(ccc2[cH:11]1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 6854255, Prediction : 758.600000
[cH:10]1ccc2cc(ccc2[cH:11]1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 6854358, Prediction : 758.600000
[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 6950888, Prediction : 754.200000
c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7495437, Prediction : 760.600000
c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7495550, Prediction : 760.600000
c1ccc2cc([cH:10][cH:11]c2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7913769, Prediction : 755.800000
c1ccc2cc([cH:10][cH:11]c2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7913890, Prediction : 755.800000
c1ccc2cc([cH:11][cH:10]c2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 8019148, Prediction : 763.000000
c1ccc2cc([cH:11][cH:10]c2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 8019261, Prediction : 763.000000
c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].[Br:20][Br:21]

OrbPairId : 7641477, Prediction : 767.500000
c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-].[Br:21][Br:20]

OrbPairId : 7641599, Prediction : 767.500000

TestCase: 533, OrbPairReactId: 2001

NumPos: 2, numNeg: 2

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

OrbPairId : 8918, Prediction : 653.700000
CCC(=O)O[c:11]1[cH:10]cccc1.[Br:20][Br:21]

OrbPairId : 8921, Prediction : 653.300000

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

OrbPairId : 1285831, Prediction : 653.700000
CCC(=O)O[c:11]1[cH:10]cccc1.[Br:21][Br:20]

OrbPairId : 1277248, Prediction : 653.300000

TestCase: 1824, OrbPairReactId: 3707

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21]C#N.[OH-:10]

OrbPairId : 11587, Prediction : 64.900000

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

OrbPairId : 11302831, Prediction : 66.900000
C[C:20]#[N:21].[OH-:10]

OrbPairId : 11302781, Prediction : 66.100000

TestCase: 1170, OrbPairReactId: 3406

NumPos: 1, numNeg: 1

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

OrbPairId : 10351, Prediction : 1115.600000

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

OrbPairId : 7314285, Prediction : 1117.000000

TestCase: 659, OrbPairReactId: 2223

NumPos: 2, numNeg: 7

Pos data
Cc1ccc[n:21][cH:20]1.[NH2-:10]

OrbPairId : 9203, Prediction : 86.200000
Cc1cc[cH:20][n:21]c1.[NH2-:10]

OrbPairId : 9202, Prediction : 92.400000

Neg data
[H:20][CH2:21][c:22]1cccn[cH:23]1.[NH2-:10]

OrbPairId : 2270684, Prediction : 86.500000
[H:20][c:21]1ccn[cH:23][c:22]1C.[NH2-:10]

OrbPairId : 2270853, Prediction : 89.700000
[H:20][c:21]1c(cc[cH:23][n:22]1)C.[NH2-:10]

OrbPairId : 2271597, Prediction : 92.800000
[H:20][c:21]1[cH:22][cH:23]c(cn1)C.[NH2-:10]

OrbPairId : 2272533, Prediction : 89.000000
[H:20][c:21]1ccc(cn1)C.[NH2-:10]

OrbPairId : 2273687, Prediction : 88.900000
[H:20][c:21]1c(cccn1)C.[NH2-:10]

OrbPairId : 2273608, Prediction : 90.700000
[H:20][c:21]1ccncc1C.[NH2-:10]

OrbPairId : 2273858, Prediction : 90.500000

TestCase: 1727, OrbPairReactId: 3486

NumPos: 1, numNeg: 3

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

OrbPairId : 11255, Prediction : 761.700000

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

OrbPairId : 11096319, Prediction : 763.400000
[H:20][CH:21]([C:22](=[O:23])Cc1ccccc1)C(=O)Cl.CC[O-:10]

OrbPairId : 11096442, Prediction : 764.200000
[H:20][CH:21](C(=O)Cc1ccccc1)[C:22](=[O:23])Cl.CC[O-:10]

OrbPairId : 11097667, Prediction : 764.400000

TestCase: 1229, OrbPairReactId: 3051

NumPos: 1, numNeg: 1

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

OrbPairId : 10425, Prediction : 31.800000

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

OrbPairId : 6162945, Prediction : 33.000000

TestCase: 906, OrbPairReactId: 3404

NumPos: 1, numNeg: 1

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

OrbPairId : 9766, Prediction : 1206.200000

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

OrbPairId : 4630269, Prediction : 1206.200000

TestCase: 1555, OrbPairReactId: 3269

NumPos: 1, numNeg: 1

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

OrbPairId : 10894, Prediction : 307.500000

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

OrbPairId : 7427474, Prediction : 307.500000

TestCase: 533, OrbPairReactId: 1996

NumPos: 1, numNeg: 1

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

OrbPairId : 8912, Prediction : 472.500000

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

OrbPairId : 2153863, Prediction : 472.500000

TestCase: 1824, OrbPairReactId: 3454

NumPos: 1, numNeg: 3

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

OrbPairId : 11586, Prediction : 149.400000

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

OrbPairId : 11312432, Prediction : 150.700000
[H:20][CH2:21][C:22](=[O:23])C.[CH2-:12][C:11]#[N:10]

OrbPairId : 11313790, Prediction : 150.000000
C[C:20](=[O:21])C.[CH2-:12][C:11]#[N:10]

OrbPairId : 11313714, Prediction : 151.900000

TestCase: 836, OrbPairReactId: 3958

NumPos: 1, numNeg: 1

Pos data
CN(C)[C:11](=[CH2:10])[O-:12].[CH3:20][Br:21]

OrbPairId : 9604, Prediction : 72.400000

Neg data
CN(C)C(=C)[O-:10].[CH3:20][Br:21]

OrbPairId : 3295041, Prediction : 72.500000

TestCase: 1585, OrbPairReactId: 2194

NumPos: 1, numNeg: 1

Pos data
[H:20][O+:21]=C(c1ccccc1C(=O)NCCC)O.[OH2:10]

OrbPairId : 10939, Prediction : 941.500000

Neg data
CCCNC(=O)c1ccccc1[C:20](=[OH+:21])O.[OH2:10]

OrbPairId : 8666952, Prediction : 941.500000

TestCase: 360, OrbPairReactId: 1590

NumPos: 1, numNeg: 1

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

OrbPairId : 8411, Prediction : 310.400000

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

OrbPairId : 129562, Prediction : 310.600000

TestCase: 778, OrbPairReactId: 2463

NumPos: 1, numNeg: 1

Pos data
[Li:11][CH:10]=C.c1c[cH:20][n:21]cc1

OrbPairId : 9491, Prediction : 974.300000

Neg data
[Li:11][CH:10]=C.c1c[cH:20][n:21][cH:22][cH:23]1

OrbPairId : 2872234, Prediction : 975.300000

TestCase: 1647, OrbPairReactId: 3367

NumPos: 2, numNeg: 3

Pos data
C[CH+:20]C.c1[cH:11][cH:10]c2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 11078, Prediction : 1133.400000
C[CH+:20]C.[cH:11]1ccc2cc(ccc2[cH:10]1)[N+](=O)[O-]

OrbPairId : 11077, Prediction : 1134.400000

Neg data
C[CH+:20]C.[cH:10]1ccc2cc(ccc2[cH:11]1)[N+](=O)[O-]

OrbPairId : 8413388, Prediction : 1137.100000
C[CH+:20]C.c1[cH:10][cH:11]c2cc(ccc2c1)[N+](=O)[O-]

OrbPairId : 9028614, Prediction : 1136.100000
C[CH+:20]C.c1ccc2[cH:10][c:11](ccc2c1)[N+](=O)[O-]

OrbPairId : 9165009, Prediction : 1133.500000

TestCase: 573, OrbPairReactId: 1904

NumPos: 1, numNeg: 1

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

OrbPairId : 8904, Prediction : 210.000000

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

OrbPairId : 1616318, Prediction : 210.900000

TestCase: 1861, OrbPairReactId: 3728

NumPos: 1, numNeg: 1

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

OrbPairId : 11623, Prediction : 113.500000

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

OrbPairId : 11565666, Prediction : 113.500000

TestCase: 439, OrbPairReactId: 1706

NumPos: 1, numNeg: 1

Pos data
C1C[C:20]([OH+:21]C1)(O)[OH:10]

OrbPairId : 8555, Prediction : 227.500000

Neg data
C1C[C:20]([OH+:21]C1)([OH:10])O

OrbPairId : 620115, Prediction : 227.500000

TestCase: 1476, OrbPairReactId: 3225

NumPos: 1, numNeg: 5

Pos data
C[C+:20]=O.[cH:11]1ccc2c([cH:10]1)cccc2[N+](=O)[O-]

OrbPairId : 10720, Prediction : 930.600000

Neg data
C[C+:20]=O.c1ccc2[c:11](c1)[cH:10]ccc2[N+](=O)[O-]

OrbPairId : 7420655, Prediction : 933.200000
C[C+:20]=O.c1[cH:10][cH:11][c:12]2c(c1)ccc[c:13]2[N+](=O)[O-]

OrbPairId : 7962991, Prediction : 930.800000
C[C+:20]=O.c1cc[c:12]2[c:11](c1)[cH:10]cc[c:13]2[N+](=O)[O-]

OrbPairId : 7938017, Prediction : 933.600000
C[C+:20]=O.c1[cH:10][cH:11]c2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 8194056, Prediction : 933.300000
C[C+:20]=O.c1[cH:11][cH:10]c2c(c1)cccc2[N+](=O)[O-]

OrbPairId : 8101822, Prediction : 931.200000

TestCase: 846, OrbPairReactId: 3966

NumPos: 1, numNeg: 3

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

OrbPairId : 9738, Prediction : 449.400000

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

OrbPairId : 4225967, Prediction : 450.500000
Cc1c[cH:10][c:11](cc1)N(C)C.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 3667154, Prediction : 449.400000
Cc1ccc(cc1)[N:10](C)C.c1ccc(cc1)[N+:21]#[N:20]

OrbPairId : 4202236, Prediction : 452.000000

TestCase: 604, OrbPairReactId: 2155

NumPos: 1, numNeg: 4

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

OrbPairId : 9118, Prediction : 307.200000

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

OrbPairId : 1803687, Prediction : 310.300000
CC(=O)OC([OH:10])O.C[C:20](=[O:21])OC(O)O

OrbPairId : 1788530, Prediction : 310.300000
CC(=O)[O:10]C(O)O.C[C:20](=[O:21])OC(O)O

OrbPairId : 1745470, Prediction : 308.000000
CC(=O)[O:21][CH:20]([OH:10])O

OrbPairId : 1790142, Prediction : 307.200000

TestCase: 1754, OrbPairReactId: 3546

NumPos: 1, numNeg: 1

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

OrbPairId : 11342, Prediction : 2237.500000

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

OrbPairId : 11301582, Prediction : 2237.500000

TestCase: 1133, OrbPairReactId: 4024

NumPos: 1, numNeg: 2

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

OrbPairId : 10267, Prediction : 207.400000

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

OrbPairId : 5518207, Prediction : 208.700000
[H:20][C@@:21](C)([C:22](=[O:23])C)Br.CC(C)(C)[O-:10]

OrbPairId : 5518440, Prediction : 207.900000

TestCase: 483, OrbPairReactId: 1799

NumPos: 1, numNeg: 1

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

OrbPairId : 8667, Prediction : 1159.300000

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

OrbPairId : 702342, Prediction : 1159.700000

TestCase: 1555, OrbPairReactId: 4053

NumPos: 1, numNeg: 2

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

OrbPairId : 10892, Prediction : 1237.600000

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

OrbPairId : 7995267, Prediction : 1238.200000
[H:20][OH2+:21].CCOC(=O)C(C)C([OH:10])(O)OCC

OrbPairId : 7945828, Prediction : 1238.200000

TestCase: 759, OrbPairReactId: 2422

NumPos: 1, numNeg: 8

Pos data
[Li:11][O:10][C:20](c1ccccc1)(C2CCC3(CC2)OCCO3)[O:21]C

OrbPairId : 9445, Prediction : 3212.600000

Neg data
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)OCCO3)OC.[Li]OC(c1ccccc1)(C2CCC3(CC2)OC[CH2:20][O:21]3)OC

OrbPairId : 2798664, Prediction : 3216.100000
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)OCCO3)OC.[Li]OC(c1ccccc1)(C2CCC3(CC2)[O:21][CH2:20]CO3)OC

OrbPairId : 2797385, Prediction : 3216.100000
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)OC[CH2:20][O:21]3)OC

OrbPairId : 2798554, Prediction : 3220.300000
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)[O:21][CH2:20]CO3)OC

OrbPairId : 2797239, Prediction : 3220.300000
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)O[CH2:20][CH2:21]O3)OC

OrbPairId : 2797682, Prediction : 3215.100000
[Li:11][O:10]C(c1ccccc1)(C2CCC3(CC2)O[CH2:21][CH2:20]O3)OC

OrbPairId : 2798316, Prediction : 3215.100000
[Li][O:10]C(c1ccccc1)(C2CCC3(CC2)OC[CH2:20][O:21]3)OC

OrbPairId : 2846044, Prediction : 3213.100000
[Li][O:10]C(c1ccccc1)(C2CCC3(CC2)[O:21][CH2:20]CO3)OC

OrbPairId : 2844973, Prediction : 3213.100000

TestCase: 360, OrbPairReactId: 1591

NumPos: 1, numNeg: 1

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

OrbPairId : 8412, Prediction : 273.000000

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

OrbPairId : 180493, Prediction : 274.000000

TestCase: 1840, OrbPairReactId: 3707

NumPos: 1, numNeg: 2

Pos data
[H:20][CH2:21]C#N.[OH-:10]

OrbPairId : 11600, Prediction : 64.900000

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

OrbPairId : 11455639, Prediction : 66.900000
C[C:20]#[N:21].[OH-:10]

OrbPairId : 11455588, Prediction : 66.100000

TestCase: 322, OrbPairReactId: 1529

NumPos: 1, numNeg: 2

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

OrbPairId : 8340, Prediction : 145.200000

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

OrbPairId : 219867, Prediction : 146.800000
[H:20][CH2:21][CH:22]=[NH+:23]C.CC[NH:10]CC

OrbPairId : 217969, Prediction : 146.000000

TestCase: 805, OrbPairReactId: 3087

NumPos: 1, numNeg: 1

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

OrbPairId : 9550, Prediction : 266.000000

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

OrbPairId : 3201035, Prediction : 267.000000

TestCase: 296, OrbPairReactId: 1477

NumPos: 1, numNeg: 1

Pos data
CC1(CCC[CH+:20][C:11]1(C)[CH3:10])C

OrbPairId : 8279, Prediction : 1014.000000

Neg data
CC1(CCC[CH+:20][C:11]1([CH3:10])C)C

OrbPairId : 418578, Prediction : 1014.000000

TestCase: 933, OrbPairReactId: 2724

NumPos: 1, numNeg: 1

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

OrbPairId : 9807, Prediction : 165.000000

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

OrbPairId : 3894834, Prediction : 165.600000

TestCase: 1760, OrbPairReactId: 3566

NumPos: 1, numNeg: 1

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

OrbPairId : 11369, Prediction : 2634.500000

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

OrbPairId : 11379241, Prediction : 2634.500000

TestCase: 296, OrbPairReactId: 1475

NumPos: 1, numNeg: 2

Pos data
C[C:10](=[CH:11]CCC[C+:20](C)C)C

OrbPairId : 8277, Prediction : 757.700000

Neg data
C[C:11](=[CH:10]CCC[C+:20](C)C)C

OrbPairId : 140805, Prediction : 759.100000
[H:10][CH:11](CC=C(C)C)C[C+:20](C)C

OrbPairId : 558196, Prediction : 759.700000

TestCase: 1194, OrbPairReactId: 3082

NumPos: 1, numNeg: 1

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

OrbPairId : 10385, Prediction : 380.700000

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

OrbPairId : 5886713, Prediction : 381.800000

TestCase: 670, OrbPairReactId: 2287

NumPos: 1, numNeg: 1

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

OrbPairId : 9277, Prediction : 453.000000

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

OrbPairId : 2070264, Prediction : 454.000000

TestCase: 604, OrbPairReactId: 1912

NumPos: 1, numNeg: 1

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

OrbPairId : 9122, Prediction : 120.500000

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

OrbPairId : 1715647, Prediction : 120.500000

TestCase: 646, OrbPairReactId: 2203

NumPos: 1, numNeg: 7

Pos data
c1c[cH:20][n:21]cc1.[NH2-:10]

OrbPairId : 9174, Prediction : 65.900000

Neg data
[cH:20]1[cH:21][cH:22][n:23]cc1.[NH2-:10]

OrbPairId : 2150688, Prediction : 71.000000
[H:20][c:21]1ccn[cH:23][cH:22]1.[NH2-:10]

OrbPairId : 2152145, Prediction : 66.300000
[cH:22]1[cH:23]cn[cH:20][cH:21]1.[NH2-:10]

OrbPairId : 2149423, Prediction : 69.300000
c1c[cH:20][n:21][cH:22][cH:23]1.[NH2-:10]

OrbPairId : 2151640, Prediction : 71.200000
[H:20][c:21]1ccc[cH:23][n:22]1.[NH2-:10]

OrbPairId : 2151235, Prediction : 68.700000
[H:20][c:21]1ccccn1.[NH2-:10]

OrbPairId : 2152707, Prediction : 66.100000
[H:20][c:21]1ccncc1.[NH2-:10]

OrbPairId : 2152572, Prediction : 66.400000

TestCase: 1030, OrbPairReactId: 2892

NumPos: 2, numNeg: 1

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

OrbPairId : 10015, Prediction : 222.300000
[H:20][CH:21]1CC[C@H]([C@:22]1(C)[Br:23])Br.CC(C)[N-:10]C(C)C

OrbPairId : 10013, Prediction : 222.800000

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

OrbPairId : 5061443, Prediction : 223.900000

TestCase: 296, OrbPairReactId: 1478

NumPos: 1, numNeg: 1

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

OrbPairId : 8280, Prediction : 639.500000

Neg data
[H:20][Br:21].C[C:11](=[CH:10]CCC=C(C)C)C

OrbPairId : 147032, Prediction : 639.500000

TestCase: 1879, OrbPairReactId: 3754

NumPos: 1, numNeg: 2

Pos data
C1[CH2:20][O:21]1.[OH-:10]

OrbPairId : 11675, Prediction : 68.300000

Neg data
[CH2:20]1C[O:21]1.[OH-:10]

OrbPairId : 11705417, Prediction : 69.100000
[H:20][CH:21]1CO1.[OH-:10]

OrbPairId : 11706126, Prediction : 69.600000

TestCase: 1555, OrbPairReactId: 4052

NumPos: 1, numNeg: 2

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

OrbPairId : 10882, Prediction : 584.600000

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

OrbPairId : 7497572, Prediction : 585.200000
[H:20][OH2+:21].CCC([OH:10])(O)OCC

OrbPairId : 7479274, Prediction : 585.200000

TestCase: 380, OrbPairReactId: 1638

NumPos: 1, numNeg: 2

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

OrbPairId : 8469, Prediction : 421.100000

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

OrbPairId : 287616, Prediction : 421.800000
CC[NH2:10].C[C:20](=[O:21])O

OrbPairId : 226769, Prediction : 423.000000

TestCase: 1709, OrbPairReactId: 3448

NumPos: 1, numNeg: 1

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

OrbPairId : 11199, Prediction : 941.100000

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

OrbPairId : 9613806, Prediction : 941.900000

TestCase: 1285, OrbPairReactId: 2886

NumPos: 1, numNeg: 1

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

OrbPairId : 10541, Prediction : 86.300000

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

OrbPairId : 6550505, Prediction : 86.700000

TestCase: 1614, OrbPairReactId: 3339

NumPos: 1, numNeg: 1

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

OrbPairId : 11039, Prediction : 924.500000

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

OrbPairId : 8075075, Prediction : 924.500000

TestCase: 1754, OrbPairReactId: 3549

NumPos: 1, numNeg: 2

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

OrbPairId : 11345, Prediction : 1551.200000

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

OrbPairId : 11609424, Prediction : 1552.800000
[H:20][CH:21]1CCCC([C:22]1=[O:23])(C)CCC(=O)CC.CC[O-:10]

OrbPairId : 11615952, Prediction : 1552.000000