Misranked Orb Pair Display

OPReactantPairId: 1901, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[Br:20][Br:21].BrBr

OrbPairId : 1927, Prediction : 253.759882

Neg data

c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[Br:20][Br:21].BrBr

OrbPairId : 636002, Prediction : 256.391867

OPReactantPairId: 2717, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2819, Prediction : 252.545002

Neg data

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

OrbPairId : 2535148, Prediction : 252.764331

OPReactantPairId: 3322, ReactionConditionsId: 1

NumPos: 1, numNeg: 3, Link

Pos data

[H:20][N+:21](=C(C)C)O.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 3906, Prediction : 243.311320

Neg data

[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.N[OH:10].NO

OrbPairId : 4053484, Prediction : 249.920866

[H:20][CH2:21][C:22](=[NH+:23]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049354, Prediction : 253.670802

C[C:20](=[NH+:21]O)C.CC(=[NH+]O)C.[NH2:10]O.NO

OrbPairId : 4049302, Prediction : 245.075590

OPReactantPairId: 2077, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][OH2+:21].C1CCC2(C(C1)CCC[NH:10]2)O.C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 3753, Prediction : 256.174551

Neg data

[H:20][OH2+:21].C1CCC2(C(C1)CCCN2)[OH:10].C1CCC2(C(C1)CCCN2)O.[OH3+]

OrbPairId : 1453978, Prediction : 256.847628

OPReactantPairId: 2827, ReactionConditionsId: 3

NumPos: 1, numNeg: 2, Link

Pos data

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

OrbPairId : 2937, Prediction : 255.942293

Neg data

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

OrbPairId : 2970859, Prediction : 258.253950

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

OrbPairId : 2970819, Prediction : 257.794370

OPReactantPairId: 3464, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

C[CH+:20]C.C[CH+]C.[CH:11]1=[CH:10]C2=CC=CC(=C2C=C1)C#N.C1=CC2=CC=CC(=C2C=C1)C#N

OrbPairId : 4068, Prediction : 258.034682

Neg data

C[CH+:20]C.C[CH+]C.c1ccc2c(c1)cccc2C#N.[CH:10]1=[CH:11]C2=CC=CC(=C2C=C1)C#N

OrbPairId : 4591072, Prediction : 258.146352

OPReactantPairId: 1523, ReactionConditionsId: 1

NumPos: 2, numNeg: 1, Link

Pos data

C[CH+:20][C:11]1(CCC[CH2:10]1)C.C[CH+]C1(CCCC1)C

OrbPairId : 1518, Prediction : 240.616397

C[CH+:20][C:11]1(CCCC1)[CH3:10].C[CH+]C1(CCCC1)C

OrbPairId : 1520, Prediction : 242.102339

Neg data

[H:10][CH2:11][CH+:20]C1(CCCC1)C.C[CH+]C1(CCCC1)C

OrbPairId : 115510, Prediction : 245.189102

OPReactantPairId: 3235, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

C1=C[CH:10]=[C:11]2C=CC=CC2=C1.C1=CC=C2C=CC=CC2=C1.[N+:20](=O)=[O:21].[N+](=O)=O

OrbPairId : 3654, Prediction : 246.011831

Neg data

c1ccc2ccccc2c1.[CH:10]1=[CH:11]C2=C(C=C1)C=CC=C2.[N+:20](=[O:21])=O.[N+](=O)=O

OrbPairId : 3745433, Prediction : 248.930097

OPReactantPairId: 1699, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C[CH+:20]CCC[C:11]1=[CH:10]C=CC=C1.C[CH+]CCCC1=CC=CC=C1

OrbPairId : 1709, Prediction : 254.399025

Neg data

C[CH+]CCCc1ccccc1.C[CH+:20]CCC[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 403156, Prediction : 256.308060

OPReactantPairId: 1675, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 1682, Prediction : 249.916704

Neg data

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

OrbPairId : 144736, Prediction : 253.579720

OPReactantPairId: 2261, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3815, Prediction : 249.424569

Neg data

OrbPairId : 1355236, Prediction : 255.128086

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 : 255.768866

Neg data

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

OrbPairId : 4280643, Prediction : 258.195114

OPReactantPairId: 1901, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3637, Prediction : 253.640237

Neg data

OrbPairId : 638148, Prediction : 256.245960

OPReactantPairId: 2274, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

C1C[C:20]2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+:21]CC[O:10]2.C1CC2(CCC1C(C3=CC=CC=C3)(C4=CC=CC=C4)O)[OH+]CCO2

OrbPairId : 2333, Prediction : 243.345914

Neg data

[H:20][O+:21]1CCOC12CCC(CC2)C(C3=CC=CC=C3)(C4=CC=CC=C4)[OH:10].c1ccc(cc1)C(c2ccccc2)(C3CCC4(CC3)[OH+]CCO4)O

OrbPairId : 5042524, Prediction : 247.859259

OPReactantPairId: 3667, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O:21]C(=O)C=C(CC1=CC=CC=C1)O.C1=CC=C(C=C1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 4290, Prediction : 262.475619

Neg data

[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O.[OH-:10].[OH-]

OrbPairId : 5099972, Prediction : 264.367059

OPReactantPairId: 3117, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data

[H-].[H-:10].[H:20][O:21]C(=O)C=C(CC1=CC=CC=C1)O.C1=CC=C(C=C1)CC(=CC(=O)O)O

OrbPairId : 3476, Prediction : 346.130982

Neg data

[H-].[H-:10].[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 3473863, Prediction : 348.042034

OPReactantPairId: 2077, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2114, Prediction : 256.428098

Neg data

OrbPairId : 1477321, Prediction : 257.100225

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 : 245.010483

Neg data

[H:10][CH2:11][CH+:20]C(C)C1=CC=CC=C1.C[CH+]C(C)c1ccccc1

OrbPairId : 3883995, Prediction : 245.074513

C[CH+]C(C)c1ccccc1.C[CH+:20]C(C)[C:13]1=[CH:12][CH:11]=[CH:10]C=C1

OrbPairId : 3630006, Prediction : 253.384132

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

OrbPairId : 3618520, Prediction : 250.951352

OPReactantPairId: 3553, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][O:21]C(=O)C=C(CC1=CC=CC=C1)O.CC[O-:10].CC[O-].C1=CC=C(C=C1)CC(=CC(=O)O)O

OrbPairId : 4166, Prediction : 252.920313

Neg data

[H:20][O:21]C(=CC(=O)O)CC1=CC=CC=C1.CC[O-:10].CC[O-].c1ccc(cc1)CC(=CC(=O)O)O

OrbPairId : 5264199, Prediction : 255.132938

OPReactantPairId: 1523, ReactionConditionsId: 2

NumPos: 2, numNeg: 1, Link

Pos data

OrbPairId : 2274, Prediction : 240.488942

OrbPairId : 2276, Prediction : 241.949985

Neg data

OrbPairId : 116623, Prediction : 244.973192

OPReactantPairId: 2123, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data

[H:20][C:21]1=[C:22](C(=CC=C1)C)[I:23].CC1=CC=CC=C1I.[NH2-:10].[NH2-]

OrbPairId : 2161, Prediction : 257.339335

Neg data

[H:20][CH2:21]C1=C(C=CC=C1)I.Cc1ccccc1I.[NH2-:10].[NH2-]

OrbPairId : 1280592, Prediction : 258.245607

OPReactantPairId: 2412, ReactionConditionsId: 3

NumPos: 1, numNeg: 1, Link

Pos data

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

OrbPairId : 2484, Prediction : 257.351564

Neg data

CC[CH:20](C)[Br:21].CCC(C)Br.CC(C)(C)[O-:10].CC(C)(C)[O-]

OrbPairId : 1737201, Prediction : 258.989025

OPReactantPairId: 3003, ReactionConditionsId: 3

NumPos: 1, numNeg: 4, Link

Pos data

C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 3137, Prediction : 234.040927

Neg data

C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)N[C:20](=[N:21]C2CCCCC2)OC(=O)CCCN

OrbPairId : 5741880, Prediction : 236.459593

C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCC[NH2:10].C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 5741567, Prediction : 238.043365

C1CCC(CC1)[NH:10][C:20](=NC2CCCCC2)[O:21]C(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)OC(=O)CCCN

OrbPairId : 4017170, Prediction : 238.607726

C1CCC(CC1)[NH:10]C(=NC2CCCCC2)OC(=O)CCCN.C1CCC(CC1)NC(=NC2CCCCC2)O[C:20](=[O:21])CCCN

OrbPairId : 4016128, Prediction : 235.155331

OPReactantPairId: 2261, ReactionConditionsId: 1

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 2318, Prediction : 249.608713

Neg data

OrbPairId : 1351621, Prediction : 255.331960

OPReactantPairId: 1699, ReactionConditionsId: 2

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3917, Prediction : 254.150542

Neg data

OrbPairId : 403865, Prediction : 256.038173

OPReactantPairId: 2717, ReactionConditionsId: 6

NumPos: 1, numNeg: 1, Link

Pos data

OrbPairId : 3511, Prediction : 253.418890

Neg data

OrbPairId : 2535095, Prediction : 253.483300