Run Chebifier

from c3p.learn import safe_name
from pathlib import Path
from c3p.clients.chebifier import ChebifierClient
from c3p.datamodel import Dataset

client = ChebifierClient()

with open("../results/2025/benchmark/dataset.json", "r") as f:
    dataset = Dataset.model_validate_json(f.read())
print(f"Dataset has {len(dataset.classes)} classes")
ers = client.classify_dataset(dataset)
print(f"Found {len(ers)} results")
output_dir = Path("chebifier")
output_dir.mkdir(exist_ok=True, parents=True)
for er in ers:
    sn = safe_name(er.test_result.chemical_class.name)
    with open(output_dir / f"{sn}.json", "w") as f:
        f.write(er.model_dump_json(indent=2))

Dataset has 1364 classes
Cache location: /Users/cjm/repos/c3p/notebooks/requests_cache.sqlite
Indexed 100 / 1364 classes; aldose
Indexed 200 / 1364 classes; aldoxime
Indexed 300 / 1364 classes; glycosinolate
Indexed 400 / 1364 classes; organothiophosphorus compound
Indexed 500 / 1364 classes; vitamin K
Indexed 600 / 1364 classes; diterpene
Indexed 700 / 1364 classes; bile acid glycine conjugate
Indexed 800 / 1364 classes; monomethoxyflavanone
Indexed 900 / 1364 classes; butenolide
Indexed 1000 / 1364 classes; acyl-CoA(4-)
Indexed 1100 / 1364 classes; branched-chain fatty acyl-CoA
Indexed 1200 / 1364 classes; dihydrochalcones
Indexed 1300 / 1364 classes; monounsaturated fatty acid anion
Classifying 100 / 35575 :: BrC1=C(O)C=CC(=C1)C[C@H]2N(C(=O)[C@H](N3C(=O)[C@H](NC(=O)C(=CC)NC([C@@H]([C@H](OC([C@H](NC2=O)C(C)C)=O)C)NC(=O)[C@H](NC(=O)[C@H](NC(=O)CCC)C)C(C)C)=O)CC[C@@H]3O)CC4=CC=CC=C4)C
Classifying 200 / 35575 :: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)S(=O)(=O)C3=CC=C(C=C3)OC)[C@@H](C)CO
Classifying 300 / 35575 :: O(C(=O)CCCCCCCCCCCCCCCCCCC)C[C@H](OC(=O)CCCCCCCCC)COC(=O)CCCCCCCCCCCCC
Classifying 400 / 35575 :: NC(=O)NCNC(O)=O
Classifying 500 / 35575 :: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3)(C[C@H](O)CC4)[H])C)(C1=O)[H])[H])(CC[C@@]2([C@@H](CCC(O)=O)C)[H])[H])C
Classifying 600 / 35575 :: CC=1C=CC(C)=C2C1C=CO2
Classifying 700 / 35575 :: O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO)O[C@@H]([C@@H]1O)CO)[C@]7(O[C@H]([C@H](NC(=O)C)[C@@H](O)C7)[C@H](O)[C@H](O)CO)C(O)=O
Classifying 800 / 35575 :: FC1=CC=2ON=C(C3CCN(CC3)CCC4=C(N=C5N(C4=O)C=CC=C5C)C)C2C=C1
Classifying 900 / 35575 :: C1=CC=C(C(=C1)OC2=C3C=CC=NC3=C(C=C2)O)F
Classifying 1000 / 35575 :: O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]4CO[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)O)[C@H]1O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O)CO)[C@@H]6O)CO[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O)CO)[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO[C@]%12(O[C@H]([C@H](NC(=O)CO)[C@@H](O)C%12)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]%10NC(=O)C)CO)CO
Classifying 1100 / 35575 :: O(C=1C(C(C)C)=CC=CC1)C(=O)NCCC2=CC=3C(C=C2)=CC=CC3
Classifying 1200 / 35575 :: [H]C(=O)C1C(=O)Cc2ccccc12
Classifying 1300 / 35575 :: O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C=3C([C@@]4([C@H](C([C@@H](OC(=O)C)CC4)(C)C)CC3)C)=CC2)(C)[C@H](C1)OC(=O)C)C)CCC=C(C)C
Classifying 1400 / 35575 :: S1C(=NC(=C1)C(=O)OC)C(NC(=O)C(NC(C=C)(C)C)CC)C(CC)C
Classifying 1500 / 35575 :: CC1=CC(=NC2=CC(=NN12)NC3=CC=CC=C3)C
Classifying 1600 / 35575 :: C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O
Classifying 1700 / 35575 :: O=C1C(OC)=C(C(=O)C2=C1[C@@H](N3[C@@H](O)[C@@H]4C[C@H]([C@H]([C@@H]3C2)N4)C(O)O)CO[C@@H]5O[C@H]([C@@H](N(C)C)[C@](C5)(O)C)C)C
Classifying 1800 / 35575 :: O=C1C2=C(O)C3=C([C@H]4OC(=O)C[C@H]4O[C@@H]3C)C=C2C(=O)C=C1[C@@H]5O[C@@H](C(=O)[C@@H](C5)O)C
Classifying 1900 / 35575 :: CC(=O)OC1=CC=CC=C1C(=O)NC2=C(C=CC(=C2)OC)OC

Error classifying [75As]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 2000 / 35575 :: CC(=O)NC1=NN(C(S1)(C)C2=CC=CC=C2)C(=O)C
Classifying 2100 / 35575 :: O([C@H]1O[C@@H]([C@@H](O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O)[C@@H]1O[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]4NC(=O)C)CO)CO)[C@H]7[C@H](O)[C@H](O[C@@H](O[C@H]8[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]8CO)O[C@H]9[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]9CO)O)[C@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O[C@@H]%11O[C@@H]([C@@H](O[C@@H]%12O[C@@H]([C@H](O)[C@H](O)[C@H]%12O)CO[C@]%13(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%13)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]%11NC(=O)C)CO)CO
Classifying 2200 / 35575 :: O=C1C2=C([C@]3(CC[C@@H](C([C@@H]3C1)(C)C)O)C)[C@H](O)C[C@]4([C@]2(CC[C@@H]4C(CC/C=C(/CO)\C)C)C)C
Classifying 2300 / 35575 :: C12=CC[C@](C=C)(C)C[C@@H]1CC[C@@H]3[C@@]2(CCCC3(C)C)C

Error classifying [S+4]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 2400 / 35575 :: CCC(=O)N1C(CSC1C2=CC=C(C=C2)OC)C(=O)N3CCCC3
Classifying 2500 / 35575 :: O[C@H]1[C@H]([C@@H](O[C@H]([C@H]1O)C)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)OCCCCCN)O)OC(C)=O
Classifying 2600 / 35575 :: CN1C=C(C=N1)C2=NC3=C4C2=CNNC(=O)C4=CC(=C3)NC(=O)[C@@H](C5CCCCC5)N
Classifying 2700 / 35575 :: Cl.CN(C)CCCl
Classifying 2800 / 35575 :: C\C(\C=C\C=C(/C)\C=C\C=C(/C)C(O)=O)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)C(O)=O
Classifying 2900 / 35575 :: OC=1C=2C(N(C3=CC=CC=C3)C(=O)C1)=CC=CC2
Classifying 3000 / 35575 :: COc1ccc(cc1OC)[C@@H]1[C@@H](O)[C@H](O)[C@@H](C)N1C
Classifying 3100 / 35575 :: O1C=2C(CC=C(C)C)=C(OC)C=C(O)C2C(=O)C(O)=C1C3=CC(O)=C(OC)C=C3
Classifying 3200 / 35575 :: COC1=C(C=C(C=C1)C=NNC(=O)C2=C(C=C(C=C2)O)O)CSC3=CC=CC=N3
Classifying 3300 / 35575 :: O1C(CCCCCCCCCCCC1=O)C
Classifying 3400 / 35575 :: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCC(F)(F)F)O[C@@H]1CN(C)CC3=CC=NC=C3)[C@H](C)CO
Classifying 3500 / 35575 :: CCCNC(=O)N1CCC2(CC1)CN([C@@H](C3=C2C4=C(N3C)C=C(C=C4)OC)CO)CC5=CC=CC=N5
Classifying 3600 / 35575 :: [NH3+]C(CCC(=O)NC(CSSCC(NC(=O)CCC([NH3+])C([O-])=O)C([O-])=O)C([O-])=O)C([O-])=O
Classifying 3700 / 35575 :: C1=CC=C2C(=C1)NC(=N2)SCC(=O)C3=CC=CS3
Classifying 3800 / 35575 :: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CC3=CC(=CC=C3)OC)O[C@@H]1CN(C)C(=O)C4CCOCC4)[C@@H](C)CO
Classifying 3900 / 35575 :: C(CC)(CC)=O
Classifying 4000 / 35575 :: C(NC(OC)=O)C=1C(=CC=C(/C(=N\OCC=2N=C(C=CC2)C)/C)C1)Cl
Classifying 4100 / 35575 :: Oc1ccc(Cl)cc1Sc1cc(Cl)ccc1O
Classifying 4200 / 35575 :: O1C(C(O)C(O)C(O)C1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)COC5OC(C(O)C(O)C5O)C
Classifying 4300 / 35575 :: C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)OC3=CC=CC=C3)[C@@H](C)CO
Classifying 4400 / 35575 :: O=C1O[C@@H]([C@@H](O)CCC=C[C@H]([C@H]1C)OC(=O)C)CCCCC
Classifying 4500 / 35575 :: O=C1C=2C(C=C(C3=C(O)C=CC=C3C)OC2)=CC([C@@]1(OC(=O)[C@H]([C@@H](OC(=O)C)/C(=C/C)/C)C)C)=O
Classifying 4600 / 35575 :: C1=COC(=C1)C2=NN3C(=NC(=NC3=N2)NCCC4=CC=C(C=C4)O)N
Classifying 4700 / 35575 :: O=C(O)[C@H](O)CC=1C2=C(C=CC=C2)NC1CC=3C4=C(C=CC=C4)NC3
Classifying 4800 / 35575 :: O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](NC(=O)C)[C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H](O)[C@@H](O[C@@H]([C@@H]4O)CO)O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@@H]5CO)O)O[C@@H]([C@@H]2O)CO)C(O)=O)[C@H](O)[C@H](O[C@]6(O[C@H]([C@H](NC(=O)C)[C@@H](O)C6)[C@H](O)[C@H](O)CO)C(O)=O)CO
Classifying 4900 / 35575 :: C1=CC=C(C=C1)CSC2=NC=NC3=C2C=CS3
Classifying 5000 / 35575 :: N=1C(N(C[C@H](OCP(=O)([O-])[O-])CO)C=CC1N)=O
Classifying 5100 / 35575 :: CC(C)CCCC(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Classifying 5200 / 35575 :: CC1=NC=C(N1C(C)C)C2=NC(=NC=C2)NC3=CC=C(C=C3)S(=O)(=O)C
Classifying 5300 / 35575 :: [H]C(=CC(=O)c1ccccc1)C=C(O)C(O)=O
Classifying 5400 / 35575 :: CCCCCCCCCCCC(=O)OC(C)C
Classifying 5500 / 35575 :: C=CCN1C2=CC=CC=C2N=C1C3=C(N=CC=C3)Cl
Classifying 5600 / 35575 :: CCOCC(OC)c1ccco1
Classifying 5700 / 35575 :: C[C@@H]1CN(C(=O)C2=C(C(=CC=C2)NC(=O)C3=CC(=NN3C)C)O[C@@H]1CN(C)CC4=CC=C(C=C4)OC5=CC=CC=C5)[C@@H](C)CO
Classifying 5800 / 35575 :: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3OC)N=N2)[C@@H](C)CO
Classifying 5900 / 35575 :: [H][C@@]12C[C@@H](CC[C@@]1(C)CCC[C@H]2C)C(C)C
Classifying 6000 / 35575 :: CN1[C@@H]2CC[C@H]1CC(C2)OC(=O)[C@H](CO)C3=CC=CC=C3

Error classifying [Se+6]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 6100 / 35575 :: C(C[C@@H](CCC[C@H](C)CCCC(C)C)C)C/C(=C/COC(=O)CC[C@@]1(C=2C3=C4N5C(=CC=6[C@@H]([C@@H](C)C(N6)=CC=7N([Zn]5)C(=C(C)C7C(C)=O)C=C(N2)[C@H]1C)CC)C(=C4C(=O)[C@@H]3C(OC)=O)C)[H])/C
Classifying 6200 / 35575 :: CC(C)NP(F)(=O)NC(C)C
Classifying 6300 / 35575 :: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C3=CCCCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(=O)O)[C@@H](C)CO
Classifying 6400 / 35575 :: C1=CC(=CC=C1CNC(=S)NNC(=O)C2=CC=C(O2)Br)Cl
Classifying 6500 / 35575 :: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3
Classifying 6600 / 35575 :: [H]C(C([H])=C([H])c1ccccc1)=C([H])c1ccccc1
Classifying 6700 / 35575 :: [H][C@]12CC[C@]3([H])[C@@]1([H])[C@@H](CC[C@]3(C)C2=C)C(C)C
Classifying 6800 / 35575 :: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCN(C)C)O[C@H]1CN(C)C(=O)CC3=CC=CC=C3)[C@@H](C)CO
Classifying 6900 / 35575 :: O=C(N1[C@@H](CCC1)C(=O)NCC(O)=O)[C@@H](N)CCC(O)=O
Classifying 7000 / 35575 :: O=C1OC(C2=CC[C@]3([C@H]([C@H](C2=C1)C)C[C@]4(C(=O)O[C@@H]5[C@H]4[C@]3(C(=O)[C@@H](O5)C)C(=O)OC)C)C)(C)C
Classifying 7100 / 35575 :: O=CC1=C(C=CC2=C1O[C@@H](C(O)(C)C)C2)CCCCC
Classifying 7200 / 35575 :: OC(=O)C1NC(CCC1)C=2CCC(NC2)C(O)=O
Classifying 7300 / 35575 :: O=C(N[C@@H](CC(=O)N)C(=O)N[C@@H](CC=1NC=NC1)C(O)=O)[C@@H](N)C(C)C
Classifying 7400 / 35575 :: N(C([C@H](CC(C)C)N)=O)C=1C=C(C2=C(C1)C=CC=C2)OC
Classifying 7500 / 35575 :: O=C1NCC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(=O)N[C@@H](CCCN=C(N)N)C(N[C@H]([C@@H](C(N[C@H](CCC(NC1=CC)=O)C(=O)O)=O)C)/C=C/C(=C/[C@@H]([C@@H](OC)CC2=CC=CC=C2)C)/C)=O)CCCN=C(N)N
Classifying 7600 / 35575 :: O([C@@H]1[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO)O[C@@H]([C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO
Classifying 7700 / 35575 :: CC(C)(C)NC(=O)C(CN1CCN(CC1)C2=CC=CC=C2OC)C3=CC=CC=C3
Classifying 7800 / 35575 :: OC1C(C(C(=O)C1)C/C=C\C/C=C\C/C=C\CC)/C=C/C(O)CCC(O)=O
Classifying 7900 / 35575 :: O=C1O[C@@H]2[C@@H]([C@@H](O[C@]3(C2)O[C@H](CCC3)C[C@H](O)CC)C[C@H](O)[C@H](C=CCCC[C@@H]([C@@H]([C@H]([C@@H]([C@H]([C@@H]([C@@](C=C1)(O)C)O)C)O)O[C@@H]4O[C@H]([C@@H](N(C)C)[C@H](C4)O)C)O)C)C[C@@H](CO)C)C
Classifying 8000 / 35575 :: C1CCN(CC1)CCC(=O)N[C@H]2C=C[C@@H](O[C@@H]2CO)CC(=O)NC3=NC=CS3
Classifying 8100 / 35575 :: O(CC=1OC=CC1)CC
Classifying 8200 / 35575 :: C[C@H](CN([C@@H](C)CO)C(=O)C1=CC=CC=C1)[C@H](CN(C)CC2=CC3=C(C=C2)OCO3)OC
Classifying 8300 / 35575 :: O=C1O[C@H](CCC=CC=CCC[C@H](O)CC(O)C[C@H]2O[C@@](O)(C(O)C(=O)O[C@H](CCC=CC=CCC[C@@H](CC(C[C@H]3O[C@](C1O)(O)[C@@H](CC3)C)=O)O)C)[C@H](C)CC2)C
Classifying 8400 / 35575 :: CCC[C@]1(O)C[C@H]2[C@@H]3CCc4cc(OC)ccc4[C@H]3CC[C@]2(C)[C@H]1O
Classifying 8500 / 35575 :: CN1CCCC1=O
Classifying 8600 / 35575 :: CN1[C@H]2CC[C@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NS(=O)(=O)C)CC(=O)N4CCOCC4
Classifying 8700 / 35575 :: CC1=C(C(=NO1)C)C2=CC3=C(C=C2)N=CN=C3NCC4=CC(=CC=C4)OC
Classifying 8800 / 35575 :: CCOC(=O)N1CCN(CC1)C(=O)CSC2=NC(=O)C3=CNN(C3=N2)C4=CC=C(C=C4)Cl
Classifying 8900 / 35575 :: COc1c(C)c(O)c2C(=O)C[C@H](Oc2c1C=O)c1ccccc1

Error classifying [K+].Cl[Nb-](Cl)(Cl)(Cl)(Cl)Cl
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 9000 / 35575 :: O=C(O)C1=C(O)C2=C(O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CC[C@@H](C4(C)C)OC(=O)C)C)C)C=C1C
Classifying 9100 / 35575 :: CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)COP(O)(O)=O
Classifying 9200 / 35575 :: COc1cc(O)c(c(OC)c1CC=C(C)C)-c1coc2cc(O)ccc2c1=O
Classifying 9300 / 35575 :: C[C@]1(O)CC[C@H]2[C@@H]3CC[C@H]4CC(=O)C(C[C@]4(C)[C@H]3CC[C@]12C)=CO
Classifying 9400 / 35575 :: N#C[Fe-4](C#N)(C#N)(C#N)(C#N)C#N
Classifying 9500 / 35575 :: C([C@@](COC(CCCCCCC/C=C\CCCC)=O)(OC(CCCCCCCCCCCCCCC)=O)[H])O
Classifying 9600 / 35575 :: C1[C@@H]2[C@@H]([C@H](N2CC3=CC=CC=C3Cl)CO)C4=CC=CC=C4N1S(=O)(=O)C5=CC=C(C=C5)F
Classifying 9700 / 35575 :: CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC
Classifying 9800 / 35575 :: CC(C)[C@](O)([C@H](C)O)C(=O)OCC1=CCN2CC[C@@H](O)[C@@H]12
Classifying 9900 / 35575 :: O=C1O[C@@H](C[C@H](O)C(=O)CCC(C1)O)C
Classifying 10000 / 35575 :: O=C1N2NCCC[C@H]2C(=O)N[C@@H](C(=O)N3NCCC[C@H]3C(=O)O[C@H]([C@H](C(N[C@@H](C(N[C@@H]1C(C)C)=O)CC(C)C)=O)NC(=O)[C@H](NC=O)C(C)C)C)CC(C)C
Classifying 10100 / 35575 :: ClC1=C(/C=C/C)C(O)[C@@H]([C@@H]1O)Cl
Classifying 10200 / 35575 :: [H][C@@]12CCCC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)=O
Classifying 10300 / 35575 :: O=C(N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(O)=O)[C@H]1NCCC1
Classifying 10400 / 35575 :: C[C@@H]1CN(C(=O)C2=C(N=CC(=C2)C#CCOC)O[C@@H]1CN(C)C(=O)CN3CCOCC3)[C@H](C)CO
Classifying 10500 / 35575 :: C1(=C(C=CC=C1)OC)OC[C@@H](CN2CCN(CC2)CC(NC3=C(C=CC=C3C)C)=O)O
Classifying 10600 / 35575 :: O=C(NCC(O)=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)N)CC(C)C
Classifying 10700 / 35575 :: CN1C2CCC1C[C@H](C2)OC(=O)c1cccc(O)c1
Classifying 10800 / 35575 :: CN(C)CC1=CN(N=N1)CC[C@H]2CC[C@H]([C@@H](O2)CO)NC(=O)NC3=CC4=C(C=C3)OCO4
Classifying 10900 / 35575 :: O=C1OC(=CC=2C1=C(O)C=C(OC)C2)[C@@H]3[C@H](C=4OC(=O)C=5C(O)=CC(=CC5C4)OC)[C@@H](C(=O)OC)[C@H]3C(=O)OC
Classifying 11000 / 35575 :: C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CNC)[C@H](C)CO
Classifying 11100 / 35575 :: OC1C2(C(C(C1)C(=O)C)(CC(=O)C=3C4(C(C(C(O)CC4)(C)C)CC(O)C23)C)C)C
Classifying 11200 / 35575 :: O=C1O[C@H](/C=C/C=C/CCCC#C)CC(=C[C@@H](OC)C[C@@H]2O[C@@]([C@@H]1C)(O)C[C@H](O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3OC)OC)C)[C@@H]2C)C
Classifying 11300 / 35575 :: O=C(CC1=CC=CC=C1)C2=CC=C(O)C=C2
Classifying 11400 / 35575 :: O=C(N[C@@H](CC=1NC=NC1)C(O)=O)[C@@H](NC(=O)CN)CO
Classifying 11500 / 35575 :: CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CC=CC(O)C1O
Classifying 11600 / 35575 :: O=C(N[C@@H]([C@H](CC)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)[C@H](CC)C
Classifying 11700 / 35575 :: C1[C@@H](O[C@H]([C@@H]2[C@H]1C3=C(O2)C=CC(=C3)NC(=O)C4=CN=CC=C4)CO)CC(=O)NCC5=CC(=CC=C5)F
Classifying 11800 / 35575 :: O=C1N(C(=O)C(=CC2=CC=CC=C2)NC1=O)C
Classifying 11900 / 35575 :: O[C@@H]([C@H](N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CC(=O)N)C(O)=O)C
Classifying 12000 / 35575 :: O=C1O[C@]2(O[C@@H](OCC3=C(/C=C/CCCCC)[C@@H](O)[C@H]4[C@@]5([C@H]3OC([C@@H](O)C5)(C)C)O4)[C@]6(C2)[C@@H]7C(=C)[C@@H](OC(=O)C([C@@H](O)C)(C)C)C[C@H]6C7)C[C@@H]1C
Classifying 12100 / 35575 :: C[C@@]12CCC(C(=C)C1=CC(=O)O[C@H]2C3=COC=C3)[C@]4(C=CC(=O)C([C@@H]4CC(=O)OC)(C)C)C
Classifying 12200 / 35575 :: ClC1=C(O)C=2C(=O)C3=C(O)C=C(C[C@H](O)C)C=C3[C@@H](C2C=C1OC)[C@H]4C5=C(C(=O)C6=C4C=C(C[C@@H](O)C)C=C6O)C(O)=C(Cl)C(=C5)OC
Classifying 12300 / 35575 :: C1=CC(=CC(=C1O)O)C(CNC(C)=O)O
Classifying 12400 / 35575 :: CC1C2=CC=CC=C2CCN1
Classifying 12500 / 35575 :: CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2CC3CCCCC3)CO)C4=CC=CC=C41
Classifying 12600 / 35575 :: [H][C@]12CN3CCCC[C@@]3([H])[C@]([H])(CN3C(=O)CCC[C@]13[H])C2
Classifying 12700 / 35575 :: C[C@H]1C(=O)NC(=O)N1
Classifying 12800 / 35575 :: O=C1C2=C([C@]3(O)C[C@H]4C([C@]3([C@H]1O)C)[C@@H]([C@H]([C@H](O)C(C(C)C)C)O4)C)CCC=5C2(CCC(C5)=O)C
Classifying 12900 / 35575 :: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H]1NC(C)=O)C(O)=O)[C@H](O)[C@H](O)CO
Classifying 13000 / 35575 :: O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CC[C@H](O)[C@@H](C)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H]
Classifying 13100 / 35575 :: O(CCCCCCCCCC/C=C\C=C)C(=O)C
Classifying 13200 / 35575 :: CCOC(=O)C(\Cl)=C\c1cc(ccc1Cl)N1C(=O)C2=C(CCCC2)C1=O
Classifying 13300 / 35575 :: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5NC(=O)C)CO)CO)[C@@H]3O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O[C@@H]7O[C@@H]([C@@H](O[C@@H]8O[C@@H]([C@H](O)[C@H](O)[C@H]8O)CO)[C@H](O)[C@H]7NC(=O)C)CO)CO[C@@H]9O[C@@H]([C@@H](O[C@@H]%10O[C@@H]([C@H](O)[C@H](O)[C@H]%10O)CO)[C@H](O)[C@H]9NC(=O)C)CO
Classifying 13400 / 35575 :: O([C@H]1[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@H](O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O[C@H]4[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]4CO)O)[C@H]1O)CO[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO)CO)[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@H](O)[C@H](O)[C@H]9O)CO[C@]%10(O[C@H]([C@H](NC(=O)C)[C@@H](O)C%10)[C@H](O)[C@H](O)CO)C(O)=O)[C@H](O)[C@H]8NC(=O)C)CO)CO

Error classifying [66Zn]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 13500 / 35575 :: CCCCCN1C2=CC=CC=C2C(=C(C1=O)C(=O)NCC3=CC=CC=N3)O
Classifying 13600 / 35575 :: [H][C@@]1(CO[C@@H](OC)[C@H](Oc2cc(OC)c3c(O[C@]4([C@@H]([C@H]([C@@H](O)[C@@]34O)C(=O)OC)c3ccccc3)c3ccc(OC)cc3)c2)O1)[C@H](O)CO
Classifying 13700 / 35575 :: CC1CC(=O)C2C(C1)(CC(C34C2(C(=O)C5=C(C3O4)C(=CC=C5)O)O)O)O
Classifying 13800 / 35575 :: O=C1C2=C(O)C(=C(O)C=3C2=C(C(O)=CC3C)C([C@@]1(O)C/C=C(/CC/C=C(/CCC4OC(C(O)(C)C)CCC4C(OC)OC)\C)\C)=O)C
Classifying 13900 / 35575 :: [H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2[NH3+])C([O-])=O
Classifying 14000 / 35575 :: O=C(O)C1=C(O)C=CC=C1C=O
Classifying 14100 / 35575 :: S1C2=NC(=C1)C(=O)N[C@H](C(=O)N3[C@H](C(=O)N[C@H](C4=NC(C(N[C@H](C5=N[C@H](C(N[C@@H]2C(CC)C)=O)CS5)CC(C)C)=O)=CS4)C(C)C)CCC3)C(C)C
Classifying 14200 / 35575 :: CCNC(=O)C[C@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3CCOCC3)O
Classifying 14300 / 35575 :: O=C1C2=C(O)C3=C(C=C(CC)C[C@@H]3O[C@H]4O[C@H]([C@@H](O)[C@H](C4)N)C)C(=C2C(=O)C=5C1=C(O)C=CC5)O
Classifying 14400 / 35575 :: O=C(NCCCC(O)=O)CCC(N)C(O)=O
Classifying 14500 / 35575 :: C(CCC([O-])=O)/C=C\C[C@@H]1[C@H](C(C=C1)=O)/C=C/[C@H](C/C=C\CC)O
Classifying 14600 / 35575 :: C=1(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/CCC=C(C)C)\C)\C)\C)/C)/C)C(=CC=C(C1C)C)C
Classifying 14700 / 35575 :: O1[C@]2(CC[C@@H](C(C)C)C=C2)CC=3C1=C(C(O)=CC3OC)C(=O)CCC4=CC=CC=C4
Classifying 14800 / 35575 :: OC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C)CO)[C@H](CC)C
Classifying 14900 / 35575 :: OC1=C(C(O)=CC(O)=C1)C(=O)\C=C\C2=CC=C(OC)C=C2
Classifying 15000 / 35575 :: O=C1O[C@@H]([C@H](NC(=O)CNC(=O)CCCCC)C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N([C@H](C(N([C@H](C(N[C@H]1C(C)C)=O)CC3=CC=C(O)C=C3)C)=O)CC4=CC=CC=C4)C2=O)O)CCC(=O)N)C
Classifying 15100 / 35575 :: O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)CC(O)=O
Classifying 15200 / 35575 :: O(C1=C(C(=CC(=C1C)O)[C@@H](O)C)COC)C
Classifying 15300 / 35575 :: CNCCCC(=O)c1ccc(O)nc1
Classifying 15400 / 35575 :: O=C(N[C@@H](C(C)C)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC1=CC=C(O)C=C1)CCCN=C(N)N
Classifying 15500 / 35575 :: C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@H](C)CO)C)CNC
Classifying 15600 / 35575 :: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](CC3=O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(O)(C)C)C)[H])[H])C
Classifying 15700 / 35575 :: CCCCCC#CC(O)=O
Classifying 15800 / 35575 :: [H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO
Classifying 15900 / 35575 :: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CCCCN)CC1=CC=CC=C1
Classifying 16000 / 35575 :: CN1[C@H]2CC[C@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)NC4CCCC4)CC(=O)NCC5CC5
Classifying 16100 / 35575 :: OC(=O)C1=CC2=C(C=C1)N=C(CN1CCC(CC1)C1=NC(OCC3=C(F)C=C(C=C3)C#N)=CC=C1)N2C[C@@H]1CCO1
Classifying 16200 / 35575 :: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(N)=O)C(O)=O

Error classifying [Si+2]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 16300 / 35575 :: ClC1=C(O)C(Cl)=C2[C@@H](CC)OC(C2=C1OC3=C(O)C=C(OC)C(=C3CCC)Cl)=O
Classifying 16400 / 35575 :: CCOC(=O)C1=C(C2=CC=CC=C2O1)NC(=O)C3=CC=CS3
Classifying 16500 / 35575 :: S1C(CC(=O)NC=2C1=CC=CC2)C=3C(=O)C=4C(OC3)=CC=CC4
Classifying 16600 / 35575 :: O=C(O)[C@@H](CC(=O)O[C@H]([C@H](O)[C@@H](CC)C)C[C@H](CCCCCC[C@@H](O)C[C@H](O)CN)C)CC(=O)O
Classifying 16700 / 35575 :: CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)OC[C@H]1C)C)OC)C
Classifying 16800 / 35575 :: CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Classifying 16900 / 35575 :: Nc1nc(O)nc(Cl)n1
Classifying 17000 / 35575 :: O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@@H]([C@H](O)[C@@H](NC(=O)C)CO)[C@H](O)CO)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@@H]2O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO
Classifying 17100 / 35575 :: OCCN1CCCCC1
Classifying 17200 / 35575 :: CCC(=O)N1[C@@H]2[C@@H](CN3C2=CC=C(C3=O)C4=CCCCC4)[C@@H]([C@H]1C(=O)NCC5=CC=C(C=C5)F)CO
Classifying 17300 / 35575 :: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3
Classifying 17400 / 35575 :: O=C1N(C(=CC=2C1=C(O)C=3C4=C(O)C=5C(=O)C6=C(C(O)CCC6OC(=O)C)OC5C(=C4C[C@H]7C3C2OCO7)OC)CC)C
Classifying 17500 / 35575 :: C1Oc2ccccc2C2Oc3ccccc3C12
Classifying 17600 / 35575 :: C1[C@H]2[C@@H]([C@H](N([C@H]2C3=CC=CC(=O)N31)C(=O)C4=NC=CN=C4)C(=O)NC5CC6=CC=CC=C6C5)CO
Classifying 17700 / 35575 :: P(OCC[N+](C)(C)C)(OC[C@H](O/C=C\CCCCCCCC/C=C\CCCCCC)CO/C=C\CCCCCCCC/C=C\CCCCCC)([O-])=O
Classifying 17800 / 35575 :: C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
Classifying 17900 / 35575 :: O=C(O)C1=C2[C@]([C@@H](O)[C@@H]3[C@H]2CC(C)(C)C3)(C)CC1
Classifying 18000 / 35575 :: O=C1C2=C(O)C=C(OC)C=C2C(=O)C=3C1=C(O)C=C(C=O)C3
Classifying 18100 / 35575 :: C[Si](C(C(C(O)=O)([2H])[2H])([2H])[2H])(C)C
Classifying 18200 / 35575 :: ClC1=C(OC)C=C(O)C(=C1CCC)C(=O)O
Classifying 18300 / 35575 :: CC(C(O)=O)(C(O)=O)c1ccccc1
Classifying 18400 / 35575 :: [H]P([O-])(=O)CC(=O)C([O-])=O
Classifying 18500 / 35575 :: P(OC[C@H](OC(=O)CCCCCCCCCCC)COCCCCCCCCCCCCCCCCCC)(OC[C@H](N)C(O)=O)(O)=O
Classifying 18600 / 35575 :: P(OC[C@H](OC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)COCCCCCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Classifying 18700 / 35575 :: P(OC[C@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COCCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Classifying 18800 / 35575 :: COc1cc(c(C)c(O)c1C)-c1cc2ccccc2o1
Classifying 18900 / 35575 :: O=C1OC(C=2[C@@H]3O[C@]45[C@H](C)OC([C@@]65[C@@]([C@@](C2C1)(C(=O)C)C[C@](C4=O)(C)C6=C)(C)C3)=O)(C)C
Classifying 19000 / 35575 :: NC(=O)CCSCCO[C@@H]1O[C@H](CO)[C@H](O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
Classifying 19100 / 35575 :: CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1CCCCCCC([O-])=O
Classifying 19200 / 35575 :: O(CC\C=C\C=C\CCCC)C(=O)C
Classifying 19300 / 35575 :: CCN(CC)c1ccc(cc1)C(=C1C=CC(C=C1)=[N+](CC)CC)c1ccc(Nc2ccccc2)c2ccccc12
Classifying 19400 / 35575 :: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC
Classifying 19500 / 35575 :: O=C(O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C[C@H](O)CCCCCC(CC(CC)C)C)CCC(=O)O)CC(C)C)CC(C)C)C(C)C)CC(=O)O)CC(C)C)CC(C)C
Classifying 19600 / 35575 :: C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C
Classifying 19700 / 35575 :: O=C(C=1C2=C(N(CC3=CC=C(C(C)(C)C)C=C3)C1)C=CC(=C2)C=4C=C(C=CC4)C)C(O)=O
Classifying 19800 / 35575 :: O1[C@@]2([C@@H](O)CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C
Classifying 19900 / 35575 :: O=C1N[C@@H](CC(C)C)C[C@@]1(O)C(=O)[C@H]2[C@H]3[C@@H](C=C([C@@H]2C)C)CC(C)=CC3
Classifying 20000 / 35575 :: P(O[C@H]1C[C@@H](O[C@@H]1CO)N2CN(C3=C2N=C(NC3=O)N)C)(O)(O)=O
Classifying 20100 / 35575 :: CCC1(C)CC(=O)NC1=O
Classifying 20200 / 35575 :: CCOC(=O)NC(=O)C(=CNC1=C(C=C(C=C1)Cl)Cl)C#N
Classifying 20300 / 35575 :: O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(CC(=O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCCC(C)C(O)=O)C)[H])[H])C
Classifying 20400 / 35575 :: Cc1cc(C)c(\C=C2/C(=O)Nc3ccc(Cl)cc23)[nH]1
Classifying 20500 / 35575 :: O=C(N[C@H](C(=O)N[C@@H](CCCCN)C(O)=O)CO)[C@@H](N)C(C)C
Classifying 20600 / 35575 :: O1C2=C(C(C[C@]1(C3=CC=CC=C3)O)=O)C(=CC(=C2)O)O
Classifying 20700 / 35575 :: CN1CCN(CC1)C(=O)C[C@H]2C[C@H]3[C@@H]([C@@H](O2)CO)OC4=C3C=C(C=C4)NC(=O)NC5=CC=C(C=C5)C(F)(F)F
Classifying 20800 / 35575 :: Cc1c(C([O-])=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12
Classifying 20900 / 35575 :: C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3
Classifying 21000 / 35575 :: [H][C@@]12CC[C@H](N1C(=O)C2)C(O)=O
Classifying 21100 / 35575 :: COC1=CC(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)Br)OC
Classifying 21200 / 35575 :: CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCCCC(O)=O
Classifying 21300 / 35575 :: CC(=O)NC(N)=S
Classifying 21400 / 35575 :: C1CCN(CC1)CCC(=O)N[C@@H]2CC[C@@H](O[C@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3
Classifying 21500 / 35575 :: O(C(=O)CCCCCCCCCCC/C=C\CCCCCCCC)C[C@H](OC(=O)CCCCCCC/C=C\CCCCCC)COC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
Classifying 21600 / 35575 :: P(OC[C@H](OC(=O)CCCCCCCCCCCCC)COC(=O)CCCCCCCCC/C=C\CCCCCCCCCC)(O)(O)=O
Classifying 21700 / 35575 :: S(OCC1OCCC1)(O)(=O)=O
Classifying 21800 / 35575 :: CS(=O)(=O)NC1=CC=CC=C1C(=O)NCCSCC2=CC=CC=C2
Classifying 21900 / 35575 :: O(CCCCCCCCCCC#C/C=C/C=C/C\C=C/C=C\CCCC)C(=O)C
Classifying 22000 / 35575 :: [H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C
Classifying 22100 / 35575 :: CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C
Classifying 22200 / 35575 :: C1CCC(C1)(C2=CN(N=N2)CC[C@H]3CC[C@H]([C@H](O3)CO)NC(=O)NC4=CC=C(C=C4)Cl)O
Classifying 22300 / 35575 :: OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(=O)NC1=O)N1C=CC(=O)NC1=O
Classifying 22400 / 35575 :: ClC(Cl)CCCCCCC[C@@H](Cl)CCCCC=CCCC(=O)N([C@@H](COC)CO)C
Classifying 22500 / 35575 :: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H]1CN(C)C(=O)NC4=CC=C(C=C4)OC)[C@H](C)CO

Error classifying [Lv]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 22600 / 35575 :: P(OC[C@H](OC(=O)CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC)COC(=O)CCCCCCC/C=C\CCCCCC)(OCCN)(O)=O
Classifying 22700 / 35575 :: O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)NC)C
Classifying 22800 / 35575 :: O=C1NC=C(OC)C2=C1C=CC=C2
Classifying 22900 / 35575 :: O1[C@@H]([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC(OC)=C(O)C=C4)COC(=O)C
Classifying 23000 / 35575 :: N[C@@H](CC1=CC2=CC=CC=C2C=C1)C(O)=O
Classifying 23100 / 35575 :: C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=NC=C3
Classifying 23200 / 35575 :: Cc1ccc(C)c(C(O)=O)c1O
Classifying 23300 / 35575 :: OC([C@@H](N)CO)\C=C\CCCCCCCCCCCC
Classifying 23400 / 35575 :: O=C1NC23C=4OC(C(=C1C)O)(C=C([C@@H]2[C@H](C)[C@@H](C3=CC(C4)=O)O[C@@H]5O[C@@H]([C@H](O)CC5)C)C)CC
Classifying 23500 / 35575 :: O=C(N[C@@H](CCCN=C(N)N)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(=O)N)[C@H](CC)C
Classifying 23600 / 35575 :: [H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](CCC(C)(C)O)OP(O)(O)=O
Classifying 23700 / 35575 :: O[C@]([C@@]1([C@@]2([C@@](CC1)(/C(/CCC2)=C/C=C\3/C[C@@H](O)C[C@H](O)C3=C)[H])C)[H])(CCCCC(O)(C)C)C
Classifying 23800 / 35575 :: O(C=1C(O)=C(C=CC1O)C(=O)/C=C/C2=CC=C(OC)C=C2)C
Classifying 23900 / 35575 :: O=C(NCCN1CCOCC1)[C@@H]2N[C@@H]([C@@]3(C4=CC=C(C=C4NC3=O)Cl)[C@]2(C=5C(=C(C=CC5)Cl)F)[H])CC(C)(C)C
Classifying 24000 / 35575 :: S(C[C@H](N)C(O)=O)CCC
Classifying 24100 / 35575 :: OC(=O)COc1nn(Cc2ccccc2)c2ccccc12
Classifying 24200 / 35575 :: O=C1C2=C(O)C=C(C)C=C2[C@H](O)[C@]34[C@]1(O)C(=O)[C@H](C=5C(O)=C6C(=O)C[C@](OC6=CC5C3)(C(=O)OC)[C@H]7OC(=O)CC7)C=C4
Classifying 24300 / 35575 :: C1C2(CN1CC3=CC=CC=N3)[C@@H]([C@@H](N2CC4=CN=CN=C4)CO)C5=CC=CC=C5
Classifying 24400 / 35575 :: C1CCC2=C(C1)N=C(S2)NC(=O)C3=CC(=NC4=CC=CC=C43)C5=CC=CC=C5
Classifying 24500 / 35575 :: COc1ccc(CC=C)cc1OC
Classifying 24600 / 35575 :: C[C@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CNC)[C@H](C)CO
Classifying 24700 / 35575 :: O=C\C=C\C=C\CCCCCCC
Classifying 24800 / 35575 :: S(CC[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CC(OC(=O)[C@@H](NC([C@H](NC([C@H]2N(C([C@@H](NC1=O)CC(C)C)=O)CCC2)=O)CC(C)C)=O)CC(C)C)CCCCCCCCCC)CCC(=O)O)CC(C)C)C
Classifying 24900 / 35575 :: P(OC[C@H](O)CO/C=C\CCCCCCCCCCCCCCCC)(OC[C@@H](O)CO)(O)=O
Classifying 25000 / 35575 :: CCCCC\C=C/C\C=C/C\C=C/[C@H](O)[C@H]1O[C@H]1CCCC([O-])=O
Classifying 25100 / 35575 :: O=C1C=2OC(CCC2C3=CC(=O)O[C@H](C3=C1O)C)(C)C
Classifying 25200 / 35575 :: O=C(N1[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C(=O)NC(C(=O)NCCC(=O)N[C@H](CNC)C)(C)C)(C)C)CC(C)C)CC(C)C)(C)C)[C@H](O)C(C)C)C[C@@H](C[C@H](O)CCCC)C)C[C@@H](C1)C)/C=C/[C@H](CC)C
Classifying 25300 / 35575 :: CN1CCN(CC1)C(=O)C[C@H]2CC[C@@H]3[C@@H](O2)COC4=C(C=C(C=C4)NC(=O)C5CCOCC5)C(=O)N3C
Classifying 25400 / 35575 :: O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O)CO)[C@@H]4O)CO[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O)[C@@H]7O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)CO
Classifying 25500 / 35575 :: C[C@@]12C3=CC=CC=C3CC(N1)C4=C2C=C(C=C4)I
Classifying 25600 / 35575 :: O=C1N[C@@H](CC2=CC=CC=C2)[C@H]3[C@@]14[C@H](OC(=O)C)C=CC(=C[C@H](CC=C[C@H]4[C@H](O)C(=C)[C@H]3C)C)C
Classifying 25700 / 35575 :: O=C(C1=CC=C(C=C1)Cl)N[C@H]2CN3CCC2CC3.[H]Cl
Classifying 25800 / 35575 :: Clc1ccc(cc1)C(=C\Br)\c1ccccc1Cl
Classifying 25900 / 35575 :: O1[C@H]([C@H](NC(=O)C)[C@@H](O)C[C@]1(OC[C@H]2O[C@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO)[C@H]2O)C(O)=O)[C@@H](O)[C@H](O[C@]5(O[C@H]([C@H](NC(=O)C)[C@@H](O)C5)[C@H](O)[C@H](O)CO)C(O)=O)CO
Classifying 26000 / 35575 :: C\C=C1\C[C@@H](C)[C@@](C)(OC(C)=O)C(=O)OCc2ccn3C(=O)C[C@H](OC1=O)c23
Classifying 26100 / 35575 :: C(CCCC(C)C)(NC(C)C)C
Classifying 26200 / 35575 :: O([C@H]1[C@H](O[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@H](O[C@@H](O[C@@H]3[C@H](O)[C@@H](O)[C@@H](O[C@@H]3CO)O)[C@@H]1NC(=O)C)CO)[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O[C@@H]5O[C@H]([C@@H](O)[C@@H](O)[C@@H]5O)C)CO
Classifying 26300 / 35575 :: O=C1OC(C(CCCCCC)C)CC(=O)N[C@@H](C(C)C)C(N[C@H](C(NC1[C@H](CC)C)=O)C)=O
Classifying 26400 / 35575 :: O=C(O)/C(=C/C[C@H](OC(=O)C)[C@H]([C@@H]1[C@@]2([C@@](C3=C([C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC3)C)CC2)(C)[C@H](C1)OC(=O)C)C)C)/C
Classifying 26500 / 35575 :: CC1=NN([N+](=C1)[O-])C2=CC=C(C=C2)C(=O)O
Classifying 26600 / 35575 :: OP(O)(O)=O.CC(C)N(CCC(C(N)=O)(c1ccccc1)c1ccccn1)C(C)C
Classifying 26700 / 35575 :: C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3=CC=C(C=C3)C4=CC=CC=C4)N=N2)[C@@H](C)CO
Classifying 26800 / 35575 :: P(=O)(OC(C(O)(C=CC1OC(=O)C=CC1C)C)CC(O)C=CC=CC2CCCCC2)(O)O
Classifying 26900 / 35575 :: O=C(N1CCCCC1)/C=C/C=C/CCCCCC/C=C/C2=CC=3OCOC3C=C2
Classifying 27000 / 35575 :: O[C@H](CCCCCCC)[C@H](O)CC#CC#C[C@@H](O)CC
Classifying 27100 / 35575 :: O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO
Classifying 27200 / 35575 :: CC1=CN([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)OP(O)(O)=O)O2)C(=O)NC1=O
Classifying 27300 / 35575 :: COC(=O)CC(=O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51
Classifying 27400 / 35575 :: COC1=CC=CC=C1C=NNC(=O)C2=CC=C(C=C2)CN3C4=CC=CC5=C4C(=CC=C5)C3=O
Classifying 27500 / 35575 :: C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(O)(=O)=O)=O)C)[H])C)[H])C
Classifying 27600 / 35575 :: CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=C(C=C3)C4=CC=CC=N4)C)OC)C
Classifying 27700 / 35575 :: CCOC(=O)C1=C(SC2=C1CCCC2)NC(=O)C3=CC=C(C=C3)N4C(=O)[C@@H]5[C@@H]6C[C@H]([C@@H]5C4=O)C=C6
Classifying 27800 / 35575 :: [O-]P1(=O)OP([O-])(=O)OP([O-])(=O)O1
Classifying 27900 / 35575 :: S1C(=C(N=C1C)C)C=C
Classifying 28000 / 35575 :: O1CCN(CC1)CCOC(=O)C(OC2=CC=CC=C2)(C)C
Classifying 28100 / 35575 :: CC12CCC(=O)C=C1CCC3C2C(CC4(C3CCC4(C(=O)CO)O)C)O
Classifying 28200 / 35575 :: O(C(=O)CCCCCCC/C=C\C/C=C\CCCCC)[C@H](COC(=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC)CO
Classifying 28300 / 35575 :: COC1=CC(=C(C=C1N=C2C(=NSS2)Cl)OC)Cl
Classifying 28400 / 35575 :: CCCN1CCC2=C3[C@H]1CC4=C(C3=CC(=C2)O)C(=C(C=C4)O)O
Classifying 28500 / 35575 :: CC(C)(C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C)O
Classifying 28600 / 35575 :: CC(=O)NC(C1CC1)C2=CC(=C3C=CC=NC3=C2O)Cl
Classifying 28700 / 35575 :: CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C
Classifying 28800 / 35575 :: CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CSC=N4)CC(=O)NCC5=CC(=C(C=C5)Cl)Cl
Classifying 28900 / 35575 :: NC1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OC(C4=CC=C(C=C4)Br)=O)[O-])[C@@H](O)[C@H]3O
Classifying 29000 / 35575 :: N1[C@H](C(S[C@]1([H])[C@H](NC(CC2=CC=CC=C2)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O
Classifying 29100 / 35575 :: O([C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]5O[C@@H]([C@H](O)[C@H](O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6NC(=O)C)CO)[C@H]5O)CO
Classifying 29200 / 35575 :: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C=CC3=CC=CC=C3)O[C@H]1CN(C)CC4=CC=CC=C4)[C@H](C)CO
Classifying 29300 / 35575 :: C1=CC=C(C=C1)NC2=NC(=CS2)C3=CC=NC=C3
Classifying 29400 / 35575 :: CC1=CC2=C(C=C1)N=C(N2)C(=CC3=CC=C(O3)[N+](=O)[O-])C#N
Classifying 29500 / 35575 :: O(C(=O)CCCCCCCCCCCCC/C=C\CCCCCCCC)[C@H](COC(=O)CCC/C=C\C/C=C\C/C=C\CCCCCCCC)CO
Classifying 29600 / 35575 :: CC1=CC2=C(C=C1)C(=CO2)CC(=O)OCC(=O)NC3=NC=C(C=C3)Cl
Classifying 29700 / 35575 :: NC(=O)OCC(CO)c1ccccc1
Classifying 29800 / 35575 :: CCCC\C=C/C=C/CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12
Classifying 29900 / 35575 :: CCc1oc2ccccc2c1C(=O)c1cc(Br)c(O)c(Br)c1
Classifying 30000 / 35575 :: O=C1C(=C[C@]([C@H]1C)(/C=C/C=C/C=C/C=C/C=C(/[C@@H]2O[C@@H]([C@@](O)(C)C=C2C)C)\C)C)C
Classifying 30100 / 35575 :: C[C@@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C)O[C@H]1CN(C)CC4=CN=CN=C4)[C@@H](C)CO
Classifying 30200 / 35575 :: C1CCC(CC1)NC(=O)C(C2=CC=NC=C2)N(CC3=CC4=C(C=C3)OCO4)C(=O)C(F)(F)F
Classifying 30300 / 35575 :: [NH3+]C1(Cc2ccc(O)cc2)C(=O)NC(=O)N\C1=N\C[C@H](O)[C@H](O)[C@H](O)CO
Classifying 30400 / 35575 :: [H][C@@]1(O[C@@H]2C[C@]3([H])[C@H](O)C[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@@H](C)CO6)[C@@H](C)[C@]54[H])[C@@]3(C)C[C@H]2O)O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@H](O)[C@H]1O

Error classifying [Mc]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 30500 / 35575 :: O=C(O)[C@@H](NO)CCCCCCCSC
Classifying 30600 / 35575 :: CC1=CC(=CC=C1)S(=O)(=O)N[C@H]2CC[C@@H](O[C@@H]2CO)CCNS(=O)(=O)C3=CC=CC=C3F
Classifying 30700 / 35575 :: CC(C)=CCc1cc(ccc1O)[C@H]1Oc2c(CC=C(C)C)c(O)c(CC=C(C)C)c(O)c2C(=O)[C@@H]1O
Classifying 30800 / 35575 :: O(C1C2C(C3C(C4(C(C(CC4)C(OC5OC(C(O)C(O)C5O)CO)(CCC=C(C)C)C)C(O)C3)C)(C1)C)(CCC(O)C2(C)C)C)C6OCC(O)C(O)C6O
Classifying 30900 / 35575 :: C[C@@H](CN)OP(O)(O)=O
Classifying 31000 / 35575 :: ClC1=C(OC2=C(Cl)C=C(Cl)C=C2)C(O)=C(C3=C(O)C(Cl)=CC(=C3)Cl)C(=C1)Cl
Classifying 31100 / 35575 :: C[NH+](C)CCCC1(OCc2cc(ccc12)C#N)c1ccc(F)cc1
Classifying 31200 / 35575 :: O=C1N2C(C(=O)OC(/C(=C/C(C(O)C)C)/C)CC=C(C(O)C(CC(C=C(C(CC(CC(C(C(CC3OC(C1=O)(O)C(CC3)C)O)C)O)O)O)C)C)C)CC)CCC2
Classifying 31300 / 35575 :: O=C1OC(C2=CN=CC=C2)=CC3=C1C[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)CC)CC5)(C)C)CC[C@]4(O3)C)C
Classifying 31400 / 35575 :: OC1=CC(CCCCCCCCCCCCC/C=C/CCCC)=CC(O)=C1
Classifying 31500 / 35575 :: OCCC/C=C/C=C\CC/C=C\CCCCC
Classifying 31600 / 35575 :: O1C2C(C(OC(=O)C(C)=C)CC(CCCC(=C2)CO)CO)C(C1=O)=C
Classifying 31700 / 35575 :: O1C2=C(C=C(O)C(=C2)C)CC[C@]1(CC/C=C(/CCC=C(C)C)\C)C
Classifying 31800 / 35575 :: CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O
Classifying 31900 / 35575 :: O1C(=C[C@@]2(CCC[C@@]2([C@]13OC(C)(C)[C@@H](C3)OC)C)C)C/C(=C/CC4=C(O)C(=CC(=C4)OC)C)/C
Classifying 32000 / 35575 :: CC1=CC=CC=C1S(=O)(=O)N2C[C@@H]3C([C@H](C2)N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N

Error classifying [88Sr]
502 Server Error: Bad Gateway for url: https://chebifier.hastingslab.org/api/classify

Classifying 32100 / 35575 :: O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3NC(=O)C)CO
Classifying 32200 / 35575 :: [H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CC[C@H](O)C(C)C
Classifying 32300 / 35575 :: O(C1C(CCC(C1)C)C(C)C)C(=O)N2CCCC2=O
Classifying 32400 / 35575 :: CC1=CC=CC(=C1)C2=CC3=C(C=C2)N=CN=C3NCC4=CC=CS4
Classifying 32500 / 35575 :: C1=CC=C(C=C1)N2N=C(N=N2)C3=CN=CC=C3
Classifying 32600 / 35575 :: S(=O)(=O)(O)C1=C(O)C(O)=C(C(=O)NCCCCC(N)C(O)CC(=O)NC(C(=O)NC(C(=O)NC2C(=O)NC(C(=O)NC(C(=O)NCC(NCCCC2)=O)C(O)C(=O)O)CCCN=C(N)N)C(O)C(=O)O)CC(=O)N)C=C1
Classifying 32700 / 35575 :: S(C=1OC=2C(N1)=CC=CC2)CC#N
Classifying 32800 / 35575 :: CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC
Classifying 32900 / 35575 :: OC(=O)C(CCCC1(C2(C3C2CC1C3)C)C)C
Classifying 33000 / 35575 :: O([C@H]1[C@H](O)[C@H](O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O[C@H]3[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]3CO)O)[C@H]1O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O[C@@H]6O[C@@H]([C@H](O)[C@H](O)[C@H]6O)CO)[C@H](O)[C@H]5NC(=O)C)CO)CO[C@@H]7O[C@@H]([C@@H](O)[C@H](O)[C@H]7NC(=O)C)CO)[C@H]8O[C@@H]([C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@H](O)[C@H]9NC(=O)C)CO)[C@H](O)[C@@H]8O[C@@H]%10O[C@@H]([C@@H](O[C@@H]%11O[C@@H]([C@H](O)[C@H](O)[C@H]%11O)CO)[C@H](O)[C@@H]%10NC(=O)C)CO)CO
Classifying 33100 / 35575 :: C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C
Classifying 33200 / 35575 :: O=C(OC1C(O)C(OC(C1O)COC(=O)C)OC(CCCCCCCCCC(=O)O)CCCCCCCCC)CC(=O)O
Classifying 33300 / 35575 :: CCS(=O)(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3CCCCC3)C4=CC=CC=C4)CO
Classifying 33400 / 35575 :: [O-][Cr](=O)(=O)O[Cr]([O-])(=O)=O
Classifying 33500 / 35575 :: O=[N+]([O-])[C@]1([C@H](NC(=O)OC)[C@@H](O[C@H](C1)OC2C(=C[C@@H]3C=C([C@@H](C)CC34OC(=O)C(C4=O)=C([C@]5([C@@H](C(=CC2)C)C=C[C@H]6[C@H](O[C@H]7O[C@H]([C@H](O)[C@@H](C7)O[C@H]8O[C@H]([C@H](O[C@H]9O[C@H]([C@H](OC)[C@@H](C9)O)C)[C@@H](C8)O)C)C)[C@H](C)C[C@H]([C@H]56)C)C)O)CO)C)C)C
Classifying 33600 / 35575 :: c1[nH+][nH]c2ccccc12.Cl[Ru-3](Cl)(Cl)(Cl)([n+]1cc2ccccc2[nH]1)[n+]1cc2ccccc2[nH]1
Classifying 33700 / 35575 :: COC1=CC=C(C=C1)SC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3Cl)C#N
Classifying 33800 / 35575 :: O=C1N[C@@H](C(=O)N[C@H]1CC=2C3=C(C=CC=C3)NC2C(C=C)(C)C)CC=4C5=C(C=CC=C5)NC4
Classifying 33900 / 35575 :: CC1=C2C(=O)c3c(O)cccc3C=C2C[C@H](CC(O)=O)O1
Classifying 34000 / 35575 :: CCCCCCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12
Classifying 34100 / 35575 :: O[C@]12N[C@](CC1)([C@@H](O)C[C@@H]2O)[H]
Classifying 34200 / 35575 :: F[Mo--](F)(F)(F)(F)(F)(F)F
Classifying 34300 / 35575 :: O=C1C=C(CO)[C@@H]2[C@@H]1C(=CC[C@H]3[C@]4(O[C@@H](C=C(C)C)C[C@@H]4C)CC[C@@]3(C2)C)C
Classifying 34400 / 35575 :: O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)CC(O)=O)[C@H](CC)C
Classifying 34500 / 35575 :: O1C(C(O)C(O)C(O)C1OC2=C(NC(=O)NC2=O)N)CO
Classifying 34600 / 35575 :: O=C1O[C@@](OC)([C@H](O)C)C2=C1C=CC(=C2O)O
Classifying 34700 / 35575 :: O=C1C=C2C=C(OC[C@@H]2[C@H]([C@]1(O)C)O)/C=C/C(=C/C(CCO)C)/C
Classifying 34800 / 35575 :: OC(C=C)(C(O)C(O)C=C(C)C)C
Classifying 34900 / 35575 :: O=C(N[C@@H](CCC(O)=O)C(O)=O)[C@@H](NC(=O)[C@@H](N)C)CCC(O)=O
Classifying 35000 / 35575 :: O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1
Classifying 35100 / 35575 :: O=C1N(C(=O)[C@H]2N(C(=O)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@@H](CCCCCC)C)C)CC(C)C)[C@H](OC(=O)C)C)C)C(C)C)CCC2)[C@@H](C)C=C1
Classifying 35200 / 35575 :: [Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1
Classifying 35300 / 35575 :: [H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)Nc2c(O)ccc4c2oc(=O)[nH]c4=O)[C@]31[H]
Classifying 35400 / 35575 :: C1=CC=NC(=C1)CNS(=O)(=O)C2=CC=C(S2)Br
Classifying 35500 / 35575 :: C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4
Found 870 results

f1s = [er.test_result.f1 for er in ers]
len(f1s)

870

from statistics import mean

mean(f1s)

0.5923287042798809

valid_ers = [er for er in ers if er.test_result.num_true_positives > 0]
len(valid_ers)

858

valid_f1s = [er.test_result.f1 for er in valid_ers]
mean(valid_f1s)

0.600613021822257

output_dir = Path("chebifier")
output_dir.mkdir(exist_ok=True, parents=True)
for er in valid_ers:
    sn = safe_name(er.test_result.chemical_class.name)
    with open(output_dir / f"{sn}.json", "w") as f:
        f.write(er.model_dump_json(indent=2))