OPReactantPairId: 3121, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3482, Prediction : 11.658341

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

OrbPairId : 3562196, Prediction : 11.767833

OPReactantPairId: 2804, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2913, Prediction : 13.851590

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

OrbPairId : 3071148, Prediction : 14.135501
C[C:20](=[O:21])OC(=O)CCC(=O)Cl.CC(=O)OC(=O)CCC(=O)Cl.C[O-:10].C[O-]

OrbPairId : 3070855, Prediction : 14.548079

OPReactantPairId: 1624, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1625, Prediction : 5.490111

Neg data
[H:20][N+:21]#CC=C.CC[OH:10].CCO.C=CC#[NH+]

OrbPairId : 102075, Prediction : 7.549512

OPReactantPairId: 3183, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3564, Prediction : 16.986349

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

OrbPairId : 3671640, Prediction : 17.633572

OPReactantPairId: 2312, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
CCCN1[C:20](=[OH+:21])C2=C(C1=O)C=CC=C2.CCCN1C(=[OH+])C2=C(C1=O)C=CC=C2.[OH2:10].O

OrbPairId : 3804, Prediction : 16.450428

Neg data
[H:20][O+:21]=C1C2=C(C=CC=C2)C(=O)N1CCC.CCCN1C(=[OH+])c2ccccc2C1=O.[OH2:10].O

OrbPairId : 2997615, Prediction : 16.672635

OPReactantPairId: 3251, ReactionConditionsId: 2

NumPos: 1, numNeg: 2, Link

Pos data
CO[C:13]1=[C:12]2C=CC=C[C:11]2=[CH:10]C=C1.COC1=C2C=CC=CC2=CC=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3687, Prediction : 7.153364

Neg data
COc1cccc2c1cccc2.COC1=C2[CH:13]=[CH:12][CH:11]=[CH:10]C2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4245962, Prediction : 7.456425
COc1cccc2c1cccc2.COC1=C2[CH:10]=[CH:11]C=CC2=CC=C1.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 4179117, Prediction : 7.382903

OPReactantPairId: 3793, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4434, Prediction : 2.505829

Neg data
[H:20][CH2:21][CH2:22][NH+:23](CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 5636348, Prediction : 3.866873
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-:10].CO.CO

OrbPairId : 5635403, Prediction : 11.249520
[H:20][N+:21](CC)(CC)C(C)(C)[O-].CC[NH+](CC)C(C)(C)[O-].C[OH:10].CO

OrbPairId : 5571229, Prediction : 9.034307

OPReactantPairId: 2227, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][O+:21]=CCC1=CC=CC=C1.C1=CC=C(C=C1)CC=[OH+].[OH2:10].O

OrbPairId : 2279, Prediction : 16.680791

Neg data
c1ccc(cc1)CC=[OH+].C1=CC=C(C=C1)C[CH:20]=[OH+:21].[OH2:10].O

OrbPairId : 1601546, Prediction : 17.822773

OPReactantPairId: 2555, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2645, Prediction : 5.665042

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

OrbPairId : 2420182, Prediction : 5.665592

OPReactantPairId: 3145, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data
[H-].[H-:10].[H:20][CH:21](C1=CC=CC=C1)[C:22](=[O:23])CC(=O)[O-].C1=CC=C(C=C1)CC(=O)CC(=O)[O-]

OrbPairId : 3515, Prediction : 12.893409

Neg data
[H-].[H-].c1ccc(cc1)CC(=O)CC(=O)[O-].C1=CC=C(C=C1)CC(=O)C[C:20](=[O:21])[O-:10]

OrbPairId : 3791388, Prediction : 16.054822

OPReactantPairId: 1501, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2393, Prediction : 6.824913

Neg data
[H:10][CH2:11][CH+:20]C(C)C.C[CH+]C(C)C

OrbPairId : 87961, Prediction : 6.975759

OPReactantPairId: 1580, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.[CH:10]1=[CH:11][CH:12]=[C:13](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1579, Prediction : 12.122392
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11](C=C1)Br.C1=CC=C(C=C1)Br

OrbPairId : 1582, Prediction : 13.308622

Neg data
C[CH+:20]C.C[CH+]C.c1ccc(cc1)Br.[CH:11]1=[CH:10]C=C(C=C1)Br

OrbPairId : 86265, Prediction : 13.645014

OPReactantPairId: 3386, ReactionConditionsId: 2

NumPos: 1, numNeg: 4, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=CC2=C(C=C1)[C:13](=[CH:12][CH:11]=[CH:10]2)Br.C1=CC2=C(C=C1)C(=CC=C2)Br

OrbPairId : 3977, Prediction : 13.243658

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.C1=CC2=C[CH:10]=[CH:11]C(=C2C=C1)Br

OrbPairId : 4370673, Prediction : 14.498578
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:12]1=[CH:13]C2=CC=CC(=C2[CH:10]=[CH:11]1)Br

OrbPairId : 4282711, Prediction : 13.850046
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4277741, Prediction : 14.137001
C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2Br.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)Br

OrbPairId : 4296953, Prediction : 14.254156

OPReactantPairId: 1482, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 1470, Prediction : 23.891252

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

OrbPairId : 58762, Prediction : 25.804561

OPReactantPairId: 3429, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

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

OrbPairId : 4031, Prediction : 20.182885

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

OrbPairId : 4454109, Prediction : 22.327596
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+:20](=[O:21])[O-].[CH2-][N+](=O)[O-]

OrbPairId : 4454068, Prediction : 25.877469
CCOC(=O)C.CCOC(=O)C.[CH2-:10][N+](=O)[O-].[CH2-:20][N+:21](=O)[O-]

OrbPairId : 4453908, Prediction : 20.227034

OPReactantPairId: 3326, ReactionConditionsId: 1

NumPos: 1, numNeg: 2, Link

Pos data
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].[NH2:10]O.NO

OrbPairId : 3910, Prediction : 8.903981

Neg data
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-:10].NO.NO

OrbPairId : 4121770, Prediction : 11.331043
[H:20][NH+:21](C(C)[O-])O.CC([NH2+]O)[O-].N[OH:10].NO

OrbPairId : 4135192, Prediction : 8.981702

OPReactantPairId: 3095, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data
[H:10][C:11](C)([CH+:20]C)C1=CC=CC=C1.C[CH+]C(C)C1=CC=CC=C1

OrbPairId : 3403, Prediction : 6.110414

Neg data
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:12]1=[CH:13]C=C[CH:10]=[CH:11]1

OrbPairId : 3608029, Prediction : 9.020832
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3625054, Prediction : 10.110653
C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 3616589, Prediction : 8.892401

OPReactantPairId: 3008, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3142, Prediction : 16.593496

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

OrbPairId : 3264812, Prediction : 18.101450

OPReactantPairId: 1952, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3737, Prediction : 17.057437

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

OrbPairId : 771757, Prediction : 17.813231

OPReactantPairId: 3578, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 4193, Prediction : 15.301319

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

OrbPairId : 5013302, Prediction : 15.551453

OPReactantPairId: 2075, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data
C1CC[C:20]2=[NH+:21]CCCC2C1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 2112, Prediction : 11.533051

Neg data
[H:20][N+:21]1=C2CCCCC2CCC1.C1CCC2=[NH+]CCCC2C1.[OH2:10].O

OrbPairId : 1463633, Prediction : 13.253931

OPReactantPairId: 1550, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.CC(C)(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1.CC(C)(C)C1=CC=CC=C1

OrbPairId : 3831, Prediction : 12.286943

Neg data
C[CH+:20]C.C[CH+]C.CC(C)(C)c1ccccc1.CC(C)(C)[C:11]1=[CH:10]C=CC=C1

OrbPairId : 247361, Prediction : 12.883457

OPReactantPairId: 1965, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 3730, Prediction : 16.971142

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

OrbPairId : 908008, Prediction : 17.824672

OPReactantPairId: 3044, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

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

OrbPairId : 3184, Prediction : 13.086620
[H:20][CH:21](C)[CH+:22]O.CC[CH+]O.CC(C[OH:10])Br.CC(CO)Br

OrbPairId : 3181, Prediction : 13.862092

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

OrbPairId : 3410733, Prediction : 18.420187

OPReactantPairId: 3402, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data
C[CH+:20]C.C[CH+]C.C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1

OrbPairId : 3995, Prediction : 12.019135

Neg data
C[CH+:20]C.C[CH+]C.c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2

OrbPairId : 4341053, Prediction : 14.150363

OPReactantPairId: 1680, ReactionConditionsId: 1

NumPos: 2, numNeg: 2, Link

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

OrbPairId : 1690, Prediction : 12.882435
[H:20][CH:21](CO)[C+:22](C)C.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 1689, Prediction : 15.912757

Neg data
[H:20][CH2:21][C+:22](C)CCO.CC(=C)CC[OH:10].CC(=C)CCO.C[C+](C)CCO

OrbPairId : 240043, Prediction : 13.929330
C[C:11](=[CH2:10])CCO.CC(=C)CCO.C[C+:20](C)CCO.C[C+](C)CCO

OrbPairId : 174602, Prediction : 13.657085

OPReactantPairId: 2183, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data
[H:20][OH2+:21].CCNC(C)(C)[OH:10].CCNC(C)(C)O.[OH3+]

OrbPairId : 2418, Prediction : 14.654771

Neg data
[H:20][OH2+:21].CC[NH:10]C(C)(C)O.CCNC(C)(C)O.[OH3+]

OrbPairId : 1199012, Prediction : 15.874285

OPReactantPairId: 2874, ReactionConditionsId: 8

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 2997, Prediction : 16.946562

Neg data
[H:20][CH:21]([C:22](=[OH+:23])CC)Br.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3064986, Prediction : 20.959187
CC[C:20](=[OH+:21])CBr.CCC(=[OH+])CBr.[OH2:10].O

OrbPairId : 3064890, Prediction : 18.382554

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

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

OrbPairId : 2318, Prediction : 7.678540

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

OrbPairId : 1343848, Prediction : 14.200926

OPReactantPairId: 2971, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

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

OrbPairId : 3104, Prediction : 17.039664

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

OrbPairId : 3200251, Prediction : 17.382311
CC[C:20](CC)(C(C)C)[N+:21](C)(C)C.CCC(CC)(C(C)C)[N+](C)(C)C.[OH-:10].[OH-]

OrbPairId : 3200136, Prediction : 17.824975