Olfacto AI
Do SMILES ao aroma, em português. Um modelo aberto que prevê 138
descritores olfativos a partir da estrutura de uma molécula — com uma galeria de
ingredientes brasileiros e um mapa do espaço olfativo.
GitHub
Modelo
Dataset
Resultados (5-fold out-of-fold)
ROC-AUC macro. O ensemble é o que gera as previsões desta página.
0.7516 ChemBERTa modelo único
0.8285 Morgan + LogReg baseline clássico
0.8402 Ensemble 80% fingerprint + 20% ChemBERTa
0.8872 OpenPOM ensemble de 10 MPNNs (paper)
Mapa de cheiros
Projeção UMAP dos embeddings, colorida por família olfativa.
Amostra de 2,540 pontos; os ingredientes brasileiros estão incluídos.
COc1ccc2ncccc2c1 c1ccc2ncccc2c1 C=CC(=O)CCCC CC1=CCCC(C)(C)C1C(C)CCC=O CCC=CCC(C)OC(=O)c1ccccc1O CCCC(=O)OCCc1ccccc1 CC(C)Oc1cc(C=O)ccc1O O=C(Cc1ccccc1)OCCc1ccccc1 CC(C)CC(=O)OCCCc1ccccc1 CCCCCc1nccs1 C=C(COC(C)=O)C1CC=C(C)CC1 CCOCc1ccccc1O CCCCCC1CC=CC(=O)O1 CCOC(=O)C1OC1c1ccc(C)cc1 CC1=CC=CCC1 CC(C)CCCC(C)CCOC=O CCCCC=CCC(=O)OCC O=COCCc1ccccc1 SC1CCCC1 Cc1coc2c1CCC(C)C2 CCCCCCC(C)(C)S CCCCCCCCCCCC CC(C)COc1ccc(C(=O)CCc2ccccn2)c(O)c1 OCCS Cc1cccc(O)c1 CC(=O)OCCC(C)CC(C)(C)C CCOC(C)OCC(COC(C)OCC)OC(C)OCC CCC1CCC2(CCC(=O)O2)CC1 CSCCC(=O)O CCCCCCCCC=CC=O Cc1ccccc1C(O)O.OCC(O)CO CC(=O)C1(C)CC(=O)C(C)(SCc2ccco2)O1 Nc1nc2c(ncn2C2OC(COP(=O)([O-])[O-])C(O)C2O)c(=O)[nH]1.[Ca+2] CCCC(=O)OC(C)(C)C1CC=C(C)CC1 CC1=CCC(C=CC(C)C(C)O)C1(C)C CCCCCCCCCCC(C)=O C=CCOC(=O)CCCCCCC CC(C)COC(OCC(C)C)C(C)C CC1CCCCC1O CC1=CCC(C(C)(C)OC(=O)c2ccccc2N)CC1 CCCCCCCS CC(C)(C)c1ccncc1 CCOC(=O)C(C)(O)c1ccccc1 CC(=O)c1ccc[nH]1 CCCCCCCOCC(=O)CO CC=CC=CC=O CC1=CCC(C(C)(C)OC(=O)C=Cc2ccccc2)CC1 CCCSSC CC(=O)OCC1CCC(C)CC1C 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C=CCc1cc(OC)c2c(c1)OCO2 CC1CCC2OC2(C)CCC2C1CC2(C)C CC(C)C12CCC(C)(O)C1C2 CCCCSSC C=CC1(C)CCC(C(=C)C)O1 CCC=CCCOCCC#N CCCCCCCCc1cccs1 CCCCCCCOC(=O)C=Cc1ccccc1 CCC(=O)C(C)C CCCCCCCCCCCCOC(=O)C(C)C CC=Cc1ccc(OCCCC)c(OC)c1 OCCOc1ccccc1 COC(=O)CCC(C)C CCCCCCCCC=O CC1CC(=O)CO1 CC(=O)C(=O)CC(C)C CC(=O)c1ccc(C)o1 O=CSCc1ccco1 CCCC=CC(=O)OC=CCCCC COCCOCCO CCCCCCCC=CC(=O)OC COC1C=C2C(C)(C)C3CCC2(C3)C(C)(C)C1 CC(O)CC(C)(C)O CC(C)CCOC(=O)Cc1ccccc1 CC(=O)C(C)O CCCCC=CCCCCCCCCCCCC=O CC1CCOC(C=Cc2ccccc2)O1 CCSCCO C=CC(CCCCC)OC(=O)C(C)C CCCCCCCCCCCCCC#N CCCC1CC(=O)C=C(C)C1 CCC(=O)C(C)=CC1C(C)=CCCC1(C)C CCC(=O)N1C=CCC1 Cc1cncc(C)n1 CCc1nc(C)c(C)s1 CCCCCCCCCCCCCCCCC CCC(=O)C(C)CC=C(C)C CCCCCCC1C(=O)CCC1C(=O)OC CC1COC(=O)O1 CC(C)=CCCC(C)=CCOC(=O)Cc1ccccc1 CCCCCCCCC(=O)OCC(C)C CCC(C)CC=O CC1(C)C2CCC1(C)C(OC(=O)c1ccccc1O)C2 CC12CCC(C1)C(C)(C)C2O CC=Cc1ccc(OC(=O)CC(C)C)c(OC)c1 CCCC=CCOC(=O)CCCC CCCCCCCC=CC(=O)OCC(C)C C=C(C)C1CCC(C)C(OC(C)=O)C1 C=CC=C(C)CC(C)(O)C=C CC1=NCSC1 CC1(C)C2CCC3(CO3)C1C2 COC(=O)C1CC2CC1C(C)(C)C2 CCN C=CC(O)CCC CCCC(=O)CC(=O)OCC CCCCCCOC(=O)C(C)O COC(=O)CC(C)CCC=C(C)C CCC(=O)OCC=C(C)CCC=C(C)C C=CC(C)(O)CCCC(C)C CC(C)Cc1nccs1 CCCCCC(C)O Cc1coc2c1CC(C)CC2 CCC(C)C(C)O Cc1ccncc1 Cc1cc(C)c(O)c(C)c1 COc1ccccc1CO CCc1cccc(O)c1 CCC(C)(C)C1CCCCC1OC(C)=O CCCCC(CC)C(=O)OC CC(=O)OC(C)C(C)CC1C(C)CCCC1(C)C CCCSSCC CC(=O)OC1(C(C)C)CCCCC1 O=C([O-])c1ccccc1.[Na+] C=CCOC(=O)COC1CCCCC1 CC(C)CC(=O)OC(C)C C=Cc1ccc(OC)cc1 CC(C)(O)CCc1ccccc1 CCCCCCCCCCCCCC CCC(C)(C)OC(C)=O CC(=S)OC1CCOC1C CC(C)=CCC1(C)CC(C)C=C(C)C1=O CCCCCC(C)OC(=O)CC(C)C Cc1cnc(C)s1 CCCCC(OC(C)=O)C(=O)OC O=C(CO)CO CCCC(C)C(=O)OC C=C(C)C1C=CC(C)=CC1 CCCCCCCCCC1OCC(C)O1 CCCC=CCCCCC(=O)OC(CCCC)CCCCC(=O)O CC(C)=CCC(C)(C)C(=O)C(C)C CC1NC(C)SC(C)S1 CCCCCCCCCCCCCCC CC1CCCC(C)(C)C1 CCCCCCCCCCCC(=O)OCCCCC CCOC(=O)CCCSC(C)=O CSCc1ccsc1 CCCCCCCOC(=O)CCCC CCCOC(=O)c1ccco1 CC(C)CC(=O)C(S)C(C)C OC(c1ccccc1)c1ccccc1 CCCc1cnccn1 CCCCCCCCCC=CC(=O)OC C=CCSSC=CC CCCCCC(C)OC(C)=O CC1CCC2C(C)(C)C3CC12CC1OC13C COC(=O)c1ccccc1N=CC(C)Cc1ccc(C(C)(C)C)cc1 Cc1ccc2c(c1)C=CCC2(C)C CC=CC(=O)OC1CCCCC1 CC=CC(=O)C(C)=C(C)C(C)(C)C CCCCOC(=O)C(C)OC(C)=O CCCCCCCCC1CCC(=O)O1 CCOC(=O)C(C)c1ccccc1 CCOCCC(C)CCC=C(C)C CCCCCCCCC(=O)C(C)=O CC(=O)OC(C)C(C)=CC1C(C)=CCCC1(C)C CC(CCO)CCCC(C)(C)O CCC1CC(C)(C)CCC1=O CC1=CCC(C=CC(C)(C)C(C)O)C1(C)C CCC1(CC)CSSS1 O=C1C=CCCCCCCCCCO1 CCCCCCC=O CCC(C)C(=O)CC(C)S CSc1ccccc1O OC1COC(Cc2ccccc2)OC1 CSC(=O)c1ccccc1 CCC(=O)OC1CC(C)CCC1C(C)C CC12CCCC(C)(CC1)C2=NO CCCCCCCCCCCC(C)=O CCCCOC(=O)c1ccc(O)c(OC)c1 CCCCCC(CC)OC=O CCCCCC(O)CCO CC(=O)c1ccc(C)[nH]1 C=CCCCCCC(C)=O COc1ccc2ccccc2c1 CC(C)CC(=O)OCCc1ccccc1 CCOC(=O)CCC1CCCCC1 CC(=O)c1ncco1 CCCCCCCCCOC(C)=O CC(O)C(=O)[O-].[Na+] COc1cccc(OC)c1O CCC(C)=C(C)C(C)=O CCCCCCCCCCCCCCCCCC(=O)OCCOCC(OCCOC)C1OCC(OCCOC)C1OCCOC CC(C)CSSCC(C)C CC(C)(C)c1ccc(O)cc1 CCc1nccnc1C(C)=O C=CCOC(C)=O Cc1cc2occ(C)c2c2c1CCC(C)C2 CCC(C)(O)CCC=C(C)CCC=C(C)CCC=C(C)C O=COCc1ccc2c(c1)OCO2 O=COCCC1CCCCC1 COC(=O)c1ccccc1NC(=O)Cc1ccccc1 CC(=O)c1c(O)oc(C)cc1=O CC1CCC(C(C)C)C(O)C1 CCCCCCOC(=O)CCCCCC O=C(O)c1ccccc1 C=CCOC(=O)c1ccccc1O CCC=CCCCCC(OC)OC CC=CC(=O)C(C)=C(C)C(C)C [Al+3].[Al+3].[O-2].[O-2].[O-2] CC1CCC(C(C)C)C(OC(=O)C(C)O)C1 CCCCc1cscn1 COc1cc(C(=O)O)ccc1O CCCCCCCCC(O)C(=O)OC CCCCCCC(=O)C(=O)CC CCOC(=O)CC(C)SC CC1=CCC(CCC(C)C(C)O)C1(C)C COC(=O)CCC(=O)OC CCOC(=O)CC1(C)OCCO1 CC(=O)[O-].[K+] C=C1C2CCC(=O)C23CCC(C3)C1(C)C COC(=O)C(C)(C)O C=CC(C)=CCC=C(C)C CCCCCCCC=COC(=O)CC(C)C OCCCc1ccccc1 CC(C)COC(Cc1ccccc1)OCC(C)C CCCCOc1ccc(C=O)cc1 CC=CC(O)CCCC CC=CC(=O)OCCc1ccccc1 CC(C)C1C=C2CCC3C(C)(CO)CCCC3(C)C2CC1 O=C(Cc1ccccc1)OCC1CCCO1 COc1c(C(C)(C)C)cc([N+](=O)[O-])c(C)c1[N+](=O)[O-] CC(C)=CCCC(C)=CC=O C=C(C)C1CC=C(C)C(OC(=O)CC(C)C)C1 CCC(=O)CSC CCCCCC(=O)OCC=C(C)CCC=C(C)C CCCCOc1ccc2ccccc2c1 OCCCCC1=CCCC1 CCC=CCCC=CC(=O)NCC CC(CC=O)CCCC(C)(C)O OCC(O)CO CCOC(CS)OCC CC(C)CCCCCCCCCCOC(CC(C)CCCC(C)(C)O)OCCCCCCCCCCC(C)C CC(O)C(C)(C)C COc1ccc(CCC(C)=O)cc1 CC(=O)c1ccc(C(C)(C)C)cc1 Cc1ccc(C2OCC(C)O2)cc1 CC(=O)C=CC1C(C)=CCCC1(C)C CCCCOC(=O)C(C)(C)C CCC=C(C)C(=O)OC CCCC(=O)OC(=O)CCC CCC(=O)OC CCCCCCCCCCCCCO CCn1cccc1C(C)=O O=C(c1ccccc1)C(O)c1ccccc1 CCCC1OCC(C)O1 CCCCCC=CCO COC(C)OC CCCCCCC1=CCC(=O)O1 CC(C)c1ccc(C(C)CC=O)cc1 CCC(=O)C=CC1C(C)=CCCC1(C)C CC(C)C=CC=O CC(C)CCCOC(=O)c1ccccc1 COC(=O)c1ccc(O)c(OC)c1 CCCCOCc1ccc(O)c(OC)c1 CCCCCC1(C)CCC(C)(C)C1=O C=CC(C)(CCC=C(C)C)OC(=O)c1ccccc1N CCC=CCC=CCC1CCC(=O)O1 CCCC(=O)OCCC(C)CCC=C(C)C CC(C)=CCCC(C)CO CC(C)CC=C(CO)C(C)C CC(=O)c1cnc(C)cn1 CCCN CCCCC=CCCO CC(C)CCOC(=O)CC(C)C CCC(=O)OCC(C)(C)OC(C)C1CCCC(C)(C)C1 CCCCCC=CCCC(=O)OC CC1CC(=O)C(C)(O)C12CC(C)(C)CC(C)(C)C2 C=C(C)CCCC(C)CCOC(C)=O CC(C)C1=CC=C(C=O)CC1 COc1ccc(C2CCc3ccc(O)cc3O2)cc1O CCc1cncc(C)n1 CCCCCOC(=O)CCC(C)C CC(C)CC(C)O CC(=O)Cc1cnccn1 COc1ccc(C)cc1 C=C(C)C=CSC CCC=CCCCC C=CCCCCC(C)=O NCCc1ccc(O)cc1 CCCC(=O)OCc1ccc(OC)cc1 CCCCCC(=Cc1ccccc1)C(OC)OC C=C(CC(C)CO)C1CC=C(C)C1(C)C C(=CC1OCCO1)c1ccccc1 COc1ccccc1O C=CCOC(=O)C=Cc1ccccc1 CC=CC=CC=CC=CCCCCCCO Cc1cc2ccccc2o1 CC(C)=CCCC(C)C=O CCCCCC=CCCC=O CCc1cnc(C(C)=O)cn1 CCC(C)N CCCCCCCOC(=O)C(C)CC CCC1OC(C)(CC)CCC1C(C)C CC=CC(=O)OC1CC(C)CCC1C(C)C COc1ccc(CO)cc1 CC(=O)OC=C(C)c1ccccc1 CCCCCCCCCCCCCCCC(=O)OCCC O=C(O)C=Cc1ccc(O)cc1 C=CCC(O)C=CCCC CCCC(C)O CC1=CC=C2C(C)(C)CCCC2(C)O1 O=CCOc1ccccc1 c1csc(COCc2cccs2)c1 CCCCN CC(C)CCC1(C)OCC=CCO1 CC(C)COC(=O)c1ccccc1N C=CC(C)(CCC=C(C)C)OCC CC(C)=CC(=O)O S=C=NCc1ccccc1 CCCCCCCCC=Nc1ccccc1C(=O)OC CCOC(=O)C=CSC CC=CC(=O)OCC CCC(C)SC(=O)C=C(C)C CCOC(=O)CC(C)S CCCCCCC(OCCCC)OCCCC CCCS(=O)OC CC=CC=CCOC(C)=O CCNc1ccccc1C(=O)OC CCCCCC(=O)OCC(C)OC(=O)CCCCC C=CCCCCCCCCCOCCC#N CCCCCCCCC=CC(=O)O CC(=O)OC1CCCCC1C(C)(C)C CC(=O)OCCCC(C)c1ccccc1 CCOC(OCC)c1ccco1 CC1(C)CCCC2(C)C3CCOC3CCC12 CCCCCC(=O)OC(C)CO CCOC1OC(CO)C(O)C(O)C1O CC(=O)OC1(C)CCC23CC1C(C)(C)C2CCC3C CC1=C(O)C(=O)C(C)S1 CCCCCC(=O)CCCCC CCCCCCCCCC=CC(=O)O CCC(S)C(C)=O CC1=[NH+]C(C)OC1C S=c1[nH]c2ccccc2s1 CCCSSSCCC CCCc1nccnc1C CC(NC1C(C)(C)SC1(C)C)C(=O)NC(=O)C(N)CC(=O)O.CC(NC1C(C)(C)SC1(C)C)C(=O)NC(=O)C(N)CC(=O)O.O.O.O.O.O COCCOC(=O)CC(C)=O CC(C)C=CC(=O)CC(C)C CC=CCC(=O)O 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CCCCCCCCC(=O)OCC=C(C)CCC=C(C)C CC(C)(O)Cc1ccccc1 CSCCCCO CCCCCCC=CC=CCO CCCCCC(=O)OCCC(C)C CC(C)=CCCC(C)=CC(C)O CC(=O)C1CCCC(C)(C)C1 CCCCCOC(C)OC CCCCCCCCO C=C1CCC(C(C)C)C2C=C(C)CCC12 CC(=O)c1ccc(O)cc1 CCCCCCCCC(=O)O CCCCCCCC(OCC)OCC CC1(C)C2CC=C(CO)C1C2 CCOC(OCC)C(C)C CC(=O)C(=O)c1ccc(C)o1 CCCC=CC1OCC(C)O1 C=CCCCCCCCCC=O CC(C)=CCCC(C)=CCCc1ccncc1 CCCSSCc1ccco1 O=C(Cc1ccccc1)OCCCc1ccccc1 C=CC(CCC)OC(C)=O CC(C)CCOC(=O)c1ccccc1O CCCCCCCCCC(=O)OC(C)C Cc1occc1SC(C(=O)CC(C)C)C(C)C Oc1ccccc1 CCC(=O)OCC(C)O C=CC(O)CC=CCC COc1cc(C=O)cc(-c2cc(C=O)cc(OC)c2O)c1O [Cl-].[NH4+] CC(C)CC1SSC(CC(C)C)S1 CCCCCCC(=O)OCCc1ccccc1 COCc1ccc(OC)cc1 CCCCCCCCCC=Nc1ccccc1C(=O)OC CCCCCCC(S)C=O CCCCC(=O)OCC(C)O CCCCCCOC(=O)C(C)(C)C CC(C)CC1NC(CC(C)C)SC(CC(C)C)S1 C=C(C)C1CCC(C)=C1CC(C)(C)COC(=O)CC CCCCC(CC)CS CCC(C)(C)O CCCCC(=O)OCC CC(C)(S)CCOC=O CC(CC#N)CCCC(C)(C)O C=C(C)C(=O)C(C)(C)c1ccccc1 CC1=CCCC(C)(C)C1C=CC(C)C=O CC=CC(=O)OCCCC C[N+](C)(C)[O-] C=CCOC(=O)CC1CCCCC1 CC(=O)OCc1ccc(C(C)C)cc1 CC(=O)CCO CCCCC1OCC(C)O1 CCCC(=O)SC CC(O)C1C2CCC(C2)C1(C)C CC(C)CCOC(OCCC(C)C)C(C)C CC1=C(O)C(=O)C(C)O1 c1ccoc1 CCCCCCC(=O)OCCCC CCCC=CCC=O CCCCCCOC(CCCCC)OCCCC CC(C)OC(=O)C(C)O CCCCCC(CC(=O)OC)OC(C)=O CC(C)CCOCCC(C)C CCC=CCCOC(=O)CCCC CC(C)=CCO CCOC(CC)OCC(C)C CCCCCC(OC)OC CCC(=O)OCCCCCCC(C)C CCOC(OCCC(C)C)C(C)C O=COCCOc1ccccc1 CCOC(=O)CCc1ccccc1O CC(=O)OC(C)C CC=CCCCO COCC(C)O CC(C)c1ccc2c(c1)OCC(=O)CO2 CC(=O)CCS CC1CCC(C(C)C)C(=O)C1 CCCCC1COC2(CCCC2)O1 CC(=O)C1CC=CCCCC1 C=C1CC2CCC1C2(C)C COC(=O)C1(C)CC=CCC1 CCCCCCCC(=O)OCCCCC CC1COC(c2ccccc2)O1 CC(=O)OC1CC(C)CC(C)(C)C1 CCOC(=O)c1ccccc1NC(C)=O CC1CC2C(CC1=CCC#N)C2(C)C CC(=O)OC(C)c1ccccc1 C=CC(=C)CC(O)C=C(C)C CC(=O)c1oc(C)cc1C Cc1nc(C)c(C)nc1C CC12CCCC(OC=O)(C1)C1CC(C)(C)C1CC2 O=C1CCCCCCCCCCCCCCC1 O=C1CCCCCCCCCCC=CCCO1 CCCC1CC(C)(OC(C)=O)CCO1 CC1=CCC(=C(C)C)CCC(C)=CCC1 C=CCC(CC)C(=O)CC CCCC(=O)OC(CC)COC(C)=O CCCc1ccc(O)c(OC)c1 CC(C)C=NCc1ccco1 CCOC(=O)CC(C)CC(C)(C)C CCCCCC=CCC=CC=O COCOC CCCCC=CCC(=O)O OC1C(C2CCCC2)CCC1C1CCCC1 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CC1=CC2C(=C(C)CCC2C(C)C)CC1 O=C(O)c1ccccc1C(=O)O SCc1ccco1 CCCC(=O)OC(C)Cc1ccccc1 CCCC=CCOC(=O)CCCCCCC C=C1C(O)CC2CC1C2(C)C CCCCCCC=CCCCCCCCC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C CC=CC(=O)OCCC C=CCc1ccc(OC(=O)C=Cc2ccccc2)c(OC)c1 CC1CC(CC(=O)C2CCCC2=O)CC(C)(C)C1 CCCCCCCCCCCCCC(=O)OCC(C)C CCCCCCCCCCCCCC(=O)CC(=O)OCC(O)CO C=C1CCC2CC1C2(C)C CCOC1CCC(C(C)(C)CC)CC1 CC(=O)O.O=CC(O)C(O)C(O)C(O)CO C=C1CCCC(C)(C)C1C=CC(C)=O C=CC(C)=CCCC(=C)C CC(C)CO CC(=O)OC(C)C=CC1=C(C)CCCC1(C)C CC=CSSC C=CCC(C=CCCC)OC(C)=O CC(=O)OC(c1ccccc1)C(Cl)(Cl)Cl O=C1CCCCCC=CCCCCCCCCO1 CC(C)COC(=O)c1ccccc1O CCCCCCCCCCCC#N CCCCC1OC1C=CC=O C=CCOCC O=C1CCCO1 O=C(O)C=Cc1ccccc1 CC1CCCCC1=O CCOC(=O)C(=Cc1ccccc1)C(C)=O C=CCC(C=CCCCCC)OC(C)=O CC=CCC(=O)OCCCC CC=CC(=O)OC(C)C Cc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(C)(C)CC2(C)C C=C(C)C1CCC2=CC(O)CC(C)C2(C)C1 CCCCCCC1COC(=O)CO1 CCc1ccc(C)nc1 CCCCCC(C)(O)CC(C)C CCCCOC(=O)COC(=O)CCC CCc1nc(C)sc1CC CC(=O)[O-].CC(=O)[O-].CCC(=O)c1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1O.[Zn+2] CCC(C)O CCC(C)C1=NC(C)C(CC)S1 CCCC(C)(S)CCO CC(=CC(C)C)C(=O)O CCC(C)(O)C=CC=C(C)C CC(C)OC=O CC(C)=CCOC(=O)C(C)C CCC(C)COC(=O)CC(O)C(=O)OCC(C)CC CC(=O)c1cnc(C)o1 CCCCCCCOC(=O)C(C)(O)C(=O)CCC CCC(S)C(C)C=O CCCCCCCCCCCCCCCC(=O)OCCCC CCCCSSSCCCC CCC(CC)COC(C)=O Cc1ccc(OCCO)cc1 COc1ccc(C(=O)CCc2ccccn2)c(O)c1 CC=CCCC=CC=O CCCCCCC(C)OC(C)=O Cc1cscn1 CC(=O)OCCCc1ccccc1 CCCc1ccn(-c2ccccc2)n1 CC1SCSS1 CC1=C2C(CC1)C(C)CCC1C2C1(C)C CCNCC CCCCCCCCCCCCC=O CCCCCCCC(C=O)=Cc1ccccc1 CCCCCCC(=O)OCC CCC=CCCCC1CCCC(=O)O1 CC(C)OC(=O)C(C)C O=C(O)COc1ccccc1 CC1CCC(C(C)(C)O)CC2=C1CCC2C COCC(CC(C)C)NC(=O)c1ccc(C)c(C)c1 CCC=CCC=CCC=CCCCCCCCC(=O)O CSSCc1ccccc1 CC1(C)CCC(COC=O)C23C4CC(CC412)C3(C)C CC(C)CC=O CC(C)COC(=O)Cc1ccccc1 CC1CCCS1 O=C([O-])[O-].[Ca+2] CCCCCCCCCOC(=O)c1ccccc1 CCSC(C)CCO CCC(=O)C(C)SSc1ccco1 CCOC(=O)CC(C)C CC(C=O)=CCC1=C(C)CCCC1(C)C CCC(C)OC(=O)C(C)O Cc1cccc(CCCCCO)c1 CC(=O)c1ccc2c(c1)CCCC2 OCC(O)C(O)=Cc1ccccc1 CC1=C(O)C(=O)CO1 CCC(C)COC(=O)c1ccccc1O C=C(C)CCCC(C)CCOC=O CC1C(=O)CC2(C(C)C)CC12 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CC(OCc1ccccc1)OCc1ccccc1 CCCCCC=CCC=CCC=CCC=CCCCC(=O)O CC(=O)OCC(CO)OC(C)=O CCCCCC=CCCC=CC=O CCCCC1(O)C(C)=CC(=O)CC1(C)C CCC(=O)OCCCc1ccccc1 CC(=O)C=C1CCC2C13CCC(C)C(C3)C2(C)C CCC1N=C(C)C(C)S1 CCCCCCOC(=O)CCc1ccccc1 CCOCc1ccc(O)c(OC)c1 CCC(C)C=C(C=O)CSC CC(C)Cc1cccnc1 CCCCCC1CCOC(C)O1 CC(=O)C1CCSS1 CCOC(=O)C=Cc1ccco1 CCCCCCC#CC(=O)OC CCCCCCOC(=O)C(C)CCC C=C1CCCC(C)(C)C1CCC(C)=O CC(C)Cc1ccc2ncccc2c1 CC=CC(=O)C1C(C)C=CCC1(C)C COCCc1ccccc1 CCCC1NCCS1 C1SCSS1 CCCCOC(=O)CC(C)C CC(=O)OCCCCCCCC(C)C CCCCCCCCCCC=O CCCCCCOC(CCCCC)OCCCCCC CC(C)C(=O)OC(C)(C)c1ccccc1 CC(C)=CCCC1(C)C2CC3C(C2)C31C CCC(=O)CC(C)(C)c1ccccc1 CC1(C)C2CCC1C(C1CCCCC1O)C2 CCCC(S)CCO CC(C)c1ccc(CO)cc1 CCOc1ccc(OC)cc1 C=CC(C)(C)C(=O)C=C(C)C CCCCCCCCCCCCCCCCCC(=O)OCCCC COc1cccc(C)c1 CC(O)C(C)CS CC(=O)c1cccnc1 COc1cc(CO)ccc1O CSCCCCCN=C=S O=C1OC(C(O)CO)C(O)=C1[O-].O=C1OC(C(O)CO)C(O)=C1[O-].[Ca+2] O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O CCCC(O)CCCC(=O)OCC CCC=CCCC=CC(=O)NC1CC1 CCCSSSCC CC1CCC2(O)C(C)(C)C3CCC2(C)C1C3 CCc1nc(C)cnc1C CCOC(=O)CC(C)(OCC)OCC CCC(=O)CC(C)CC CC1=CC(C)C(C(=O)C(C)(C)C)CC1 CCCCOC(CC(C)C)OCCCC CCCSSCCC C=C(C)C1CC=C(C)C(O)C1 CC(C)(c1ccccc1)c1cc(-n2nc3ccccc3n2)c(O)c(C(C)(C)c2ccccc2)c1 O=C=O NC(CCC(=O)[O-])C(=O)O.[NH4+] CC1=CCC2(CC1)COC(C)OC2 C=C1CCC2C13CCC(C)C(C3)C2(C)C C=CC(C)CCOC(=O)C(C)=CC CCCCCC=CC=CC(=O)NCC(C)C O=C([O-])C(O)C(O)C(=O)[O-].[Na+].[Na+] CCCC=CCOC(=O)C(C)CC CCCC=CC(=O)OCC CCc1cc2c(cc1C(C)=O)C(C)(C)CCC2(C)C CCC(C)CCO CCC(C)CCCO CCC(C)C(=O)OCC(C)C CCOC(=O)C(C)C(C)S C=CCOC(=O)CCC [NH4+].[NH4+].[S-2] CC=CC(C)=O CCC(C)C(=O)OCC(C)OC(=O)C(C)CC CC1=CC(=O)CC(C)(C)C12CCC(C)O2 O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+] COc1ccc(C(OC)OC)cc1 C=CCC(O)C1CC=C(C)CC1C O=[Zn] CCCCCc1csc(C)n1 CCOC(OCC(C)C)C(C)C C=CCCCCCCCC=O CC(=O)CCc1ccc(O)cc1 Cc1cccnc1 CC(=O)C1CCC=N1 CCCC=CC(=O)OC C=CC(C)=CCCC(C)(C)OC(C)=O COC(=O)C(C)=O CCCOC(C)OCC SCc1ccccc1 CC(C)C1CCC2(CCC(=O)O2)CC1 CC(=O)OCC(C)C1CC=C(C)CC1 C=CC(CCCCC)OC(C)=O C=C(CCCCC)C(C)=O CCCCCCC(=O)OCCCCC CC(=O)c1cnc(C)c(C)n1 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CC=CCCCCCCCC(=O)OC CC(C)CC(=O)O CSSCc1ccc(C)o1 C=CC1(C)CCC(=O)O1 CCCCCCCC1OC1C=O CC(=O)CCc1nccs1 O=C1CCCC=C1O CCOC(=O)C(CC)OC(C)=O CC(=O)OCCC1CCCCC1 c1ccc(COCc2ccccc2)cc1 CC1=C(C)C(C)CCC1 CCCCCCCCC(CC)C(=O)O CC1CC(=O)CC(C)(C)C1=O CC(CCCC(C)(C)O)CC1OCC(C)O1 CCC=C(C)COC(C)=O CCC(C=O)CC CCCCCCC1OCCO1 CC1OC(C)(O)C(C)OC1(C)O COc1ccccc1OC(C)=O CC(=O)C(O)CC(C)C CC1(C)CC2C(C1)C1(C)CCCC2(C)C1O O=COCc1ccco1 CC(=O)C=CC1=C(C)C(=O)CCC1(C)C Nc1ccccc1C(=O)Oc1ccc2ccccc2c1 C=C(C)c1ccnc(CC)c1 CCC(O)C(=O)OC1CC(C)CCC1C(C)C CCCC(O)SCC CCCC(=O)OC(C)CC CCc1ccc(C)s1 CCCC(=O)OCC(C)c1ccccc1 C=CCCCCCCCCO O=C1CCC(C(=O)O)N1 C=C1CCCC2(C)CCC(CC(C)(C)O)CC12 CCCCCC1C=CC(=O)O1 CC(=O)[n+]1cc(C)nc(C)c1 Cc1cccc(Oc2ccccc2)c1 CCOC(CCCCC(C)C)OCC C=CC=CC=O Sc1cccs1 CC1=CCC(C(C)(C)OC(=O)CC(C)C)CC1 CCCC=CCCCOC(C)=O CCC(=O)Nc1ccccc1C(=O)OC CCCCCCCCOC(=O)CC(C)C CCOCc1ccccc1OC CCC(C)C(N)C(=O)O C=C(C)CCCC(C)CCOC(=O)Cc1ccccc1 CCCCCCCC=COC(=O)CCC CCOc1ccc(CO)cc1 C1CCCC2(CCC1)CCCO2 COc1cc(C2OC(C)C(C)O2)ccc1O CCC(CC)CO OC1CSC(O)CS1 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CC(=O)OCc1ccco1 CC(C)=CCCC(C)=CCCC(C)=CC=O CCCCC(=O)OCCC(C)C CCCCCCOC(=O)CCC(C)=O CCC=C(C=O)c1ccccc1 CC(=O)OCCOc1ccc(C)cc1 C=C1C(O)CC23CC1C(C)(C)C2CCC3C C1CSCSC1 CCCCC1CCC(=O)O1 Cc1cccc(OC(=O)Cc2ccccc2)c1 CC(=O)OC(C)CCC=C(C)CCC=C(C)C CCC(=O)OCCC(C)C CCCCCCCCCC(=O)OCCCc1ccccc1 C=CCSSC CC(C)C(N)C(=O)O CCCCCCCCCCCCCC(=O)OCCC(C)C CCCCCCCCC(S)C=O CC=CC(OCC)OCC CC1=C2CC(C(C)(C)O)CCC2(C)CCC1 CCCC=CC(=O)OCCC CC(C)=CCCC(C)=CC1OCC(C)O1 C=C1CCC(C(C)(C)OC(=O)c2ccccc2)CC1 CCCCC(CC)C(=O)O C=CCOC(=O)CCCC(C)(C)CC C=CC(C)(O)CCC=C(C)CC CCOC(=O)CSC CC(C)S CC1=CC2CC(C=O)C1CC2C(C)C CC(C)=CCCC(C)CCO CC(=O)C(=O)c1ccccc1 CCCC(C)CO CC1CCC2C(C)(C)C3CC12CC1OC(C)(C)OC13C CCOC(=O)C(C)S CC(=O)c1nccnc1C OCC1CC2CC1C1CCC(CO)C21 O=C(Cc1ccccc1)OCc1ccccc1 CCCCCC(=O)OCCCSC CC(O)CC(C)(C)c1ccccc1 Cc1ccc(C)c(NC(=O)C(C)Sc2ccccc2)c1 CC=C(C)C(=O)O COc1cc(CCC(C)=O)ccc1O CCCCCCCCCCOC(C)=O CCC(CC)C(=O)O CC(C)CC(O)CC(C)C CCOc1nccnc1C(C)C CCC(=O)OCc1ccc(OC)cc1 O=C(Oc1ccccc1)c1ccccc1O C=CCCC(=O)O NC(CC(=O)O)C(=O)O 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Cc1ccc(CC=O)cc1 C=CC(C)=O CC(C)=CCCC(C)CC(OCCCCCCCCCCC(C)C)OCCCCCCCCCCC(C)C O=C1CCCCCCCCCCCCCCO1 CCCCCCCC(=O)OCC(C)C CC(O)CCC1C(C)CCCC1(C)C CC(O)CNCC(C)O CCCCCC(=O)OC(CCCC)C(=O)OCC CCCCCCCOC(=O)CCCCCC CC1NC(C(C)C)SC(C)S1 Cc1ccc(C=O)[nH]1 CSSc1ccccc1C CC(C)C12CCC(C)(CC1)O2 O=C(C=Cc1ccccc1)OC1CCCCC1 CCCC=CC(OC)OC CC(C)COC(=O)c1ccccc1 CCCCCCCCCCC CC(=O)C1=C(C)C2CC3(C1)C(C)CCC3C2(C)C CC1=CC2(C=CC(C)O2)C(C(C)C)CC1 O=C(OC1CCCCC1)c1ccccc1O CC(CO)CC(C)c1ccccc1 CC1=CCCC(C)(C)C1C=CC(=O)C(C)C C=CCCCCCCCC(C)=O CCCCCCCCSC CCCCCCCC(=O)CC(=O)[O-].OCC(O)CO CC1OCCC1=O C=C(C)COC(=O)CC C=CCOC(=S)CCCCC CC(=O)OCC(C)C CCCCSSS CC(O)C=Cc1ccccc1 CC(C)=CCCC(C)CCOC(=O)C(C)O COC(C)OC(C)OCc1ccccc1 CCCCC(C=CC(=O)O)CC CCOC(=O)CCC(C)C CCCC(CCCC(=O)OCC)OC(C)=O CCCCCCCCCCCC(=O)Oc1ccc(C)cc1 C1CNCCN1 CC=CCOC(=O)CCCCC CC1OCC2(CC=CCC2C)CO1 CCCCCCCCC(=O)OCCCCC CCSSSCC O=CC(=Cc1ccccc1)c1ccco1 C1CS1 CC=CCCCOC(C)=O O=C(OC1CCCCC1)c1ccccc1 C=C(C)C1CCC(C)CC1OC=O CCCCCCC CCOC(=O)CC(C)=O C#CC(C)(O)CCC=C(C)C CC(=O)O 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CC(=O)C=C(C)C CC=C(C)C1CCC(C)(C)O1 CC1CCC(C(C)C)OC(=O)C1 CCC(C)CC(=O)O Cc1cccc(C)n1 CC(=CC1=C(C)CCCC1(C)C)C(C)O CC(=O)c1ccccc1O CC1=CC2OCC(C)C2CC1 CC(=O)OCC1CCC2C3CCC(C3)C12 CCCCCCCCCC(=O)OCCc1ccccc1 CCCCOCCOC(C)=O C=CCC(O)C=CCCCCC CC1=CCC2C(C)=CCC(C(C)C)C2C1 CCCCCC=CC(=O)O CCCCCCOCC#N CC(C)CC1OC(CC(C)C)OC(CC(C)C)O1 CCCCCC(=O)OCCCc1ccccc1 C=C(C)C1CC(=O)C2(C)OC2C1 CSCCC=O CC(C)CCCC(C)CCCC(C)CCCC(C)C CC(=O)OCCC(C)(C)S CC(C)c1ccc(O)cc1 CC(C)OCCc1ccccc1 CCCCCCCC(=O)OCc1ccccc1 O=C1C=CCO1 COc1cc(CC=O)ccc1O CCCCCC=CC(=O)OCCCC CC1CCC(=O)C1=O CCCCOC(=O)C=Cc1ccccc1 CSC#N COC(C)(C)C CCCCCC#CC(=O)OCc1ccccc1 CC1COCc2cc3c(cc21)C(C)(C)C(C)C3(C)C CCCC(S)CCOC Cc1oc2ccccc2c1C COc1ccc(C=CC(=O)NCCc2ccc(OC)c(OC)c2)cc1OC CCCCC=CCCCCO CCCCC=CCCCCCCCCCC=O CC(=O)Oc1ccc(C)cc1 CC1C=CC2C(C)CCC(C(C)C)C2C1 CCOC(=O)CCCCCCCC(=O)OCC CCCCC(C(=O)OCC)c1ccccc1 CCCC=CC1OCC(O)CO1 CCCCCCC1C=CC(=O)O1 O=C(C=Cc1ccccc1)c1ccccc1 CC1=C(C)CC2(COCOC2)C(C)C1 CCCCCCC(CO)C(C)=O CCCCCCCCCCCCCCCCC(=O)OCC CCCCCOC(C)OCC O=[V](=O)O[V](=O)=O COC(=S)CCc1ccco1 CCCCCCC=CC(C)=O Cc1cccc(C(C)(C)C)c1O COc1ccc(OC)cc1 CC(=CCCC1(C)C2CC3C(C2)C31C)CO CC(C)C(=O)OCCCC1CCCCC1 CC1=C2CCC(C)CC2OC1=O CC(C)CC=C(C=O)c1ccccc1 C1CSSSS1 CCCc1ccccn1 CC(=O)c1cccnc1C(C)C CCCC(=O)OC1=C(C)CCC1=O CCC(OC(C)=O)C(=O)OC CC#CC#CCc1ccccc1 CC(C)N O=C([O-])CN(CCN(CC(=O)[O-])CC(=O)O)CC(=O)O.[Na+].[Na+] CC(=O)C=CCC(C)C CC(=O)OC1CCCCCCCCCCC1 CCC=CCC=CCC=CCCCCCCCC(=O)OC CCOC(OC)c1ccccc1 CCCCC(CC=O)SC CC=CCCCCCCCC=O CCCCCCCCCCCCOC(=O)CC(C)C C=C(C)C1CCC(C)(OC(C)=O)C1C CC(C)Cc1ccnc2ccccc12 CC=CCCCCC CC(=O)C1=NCCCC1 CC(=O)OCCC(C)S CC(O)CN CCCCCCC(=O)OCCC CCCCC=CCCCCCCCCCCCCOC(C)=O C=C(O)C(C)CCCC(C)C CC1=CC(C)C(C=O)CC1 CC(C)CCOC(OCC(C)C)C(C)C CCCCC(S)CCOC CC1=CCC(C(C)C=O)CC1 CC(=O)Oc1c(C)occc1=O CCC=CCCOC(=O)CCCCCC CC(=O)c1ccc(C)cc1 CC(=O)O.O=CC(O)C(O)C(O)C(O)CO.[Na] Cc1ncc2c(n1)CSC2 CC(=O)C1CC=C(C)C1(C)C Cc1coc(C(=O)c2cccs2)c1C CCc1cnc(C)c(C)n1 CCCC=CC(=O)O CCCC(=O)OCCOc1ccccc1 CCCCCC(=O)OCSC CCCCCC=CCCCC(=O)O CCc1nccnc1C CC(=O)CSCc1ccco1 CC=CC(=O)OCCCCC C=C1CCC=C(C)CCC2C1CC2(C)C COc1cc(C=O)ccc1OC(=O)C(C)C CC(=O)OC1C=C(C)C2CC(=C(C)C)CC2C(C)C1 CCOC(=O)CC=C(C)C Cc1ccc(CC(C)(C)O)cc1 CCCCCC=CCCCO C=C(C)C1CCC2(C)CCC=C(C)C2C1 CCCCCCCCCCCCCCCCOC(C)=O O=C1CCCCC=CCCCCCCCCCO1 CC1=C(O)C(=O)C(C)C1C CCC1=C(C)C(=O)CC(C)C1CC CC1=C(C)C(=O)CC1 CC1SSC(C)S1 CC=CC=CCOC(=O)CC CCCC(=O)C(C)(O)C(=O)OCC Cc1cccc(C=O)c1 CCCCCCC1=CCCC1=O CCCCCCCCCC(=O)OCCC(C)C CCC(S)S O=C1CCCCCCCCCCOCCCCO1 O=C(O)C(=O)Cc1ccccc1 CC(=O)CC(=O)OC1CCCCC1 CCOC(C)CC C=CC(=O)CC COC(=S)C(C)C CC=C(C)C(=O)OCCC=CCC CC1SC(C)N2CCCC2S1 O=C1CCCC1C1CCCC1 COC(OC)C(C)(C)CC=C(C)C CC(=O)C(C)(C)c1ccccc1 CC1CCC(C(C)C)C(OC(=O)CCCC(=O)O)C1 C=C(C)c1ccc(O)c(OC)c1 CC1NCCS1 CC(C)=CCOC(=O)c1ccccc1 CCC(C)C(=O)OCCC(C)C NC(=O)CCC(N)C(=O)O CC(C)=CCCC1=CCCC(C#N)C1 CCCCC(C)C(=O)O CC1=CC(=O)C2CC1C2(C)C CCCCOC(=O)C=CSC C=CC(C)(CCC=C(C)C)OC(=O)CCCC C=CCOC(=O)C(C)CC O=C([O-])C(O)C(O)C(O)C(O)CO.O=C([O-])C(O)C(O)C(O)C(O)CO.[Ca+2] CCCSC CCCCCC(OCCC(C)C)OCCC(C)C CCCCCCC(=O)CCOC(C)=O C1CCCCC1 CCOC(=O)C(C)C(C)O 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CCCC(CCOC)SC(=O)OCC CCC(=O)OCc1ccccc1 CCCCCCCCC(C)=O CC(C)(C)C(=O)O CC(C)(C)c1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O COc1cnc(C)cn1 COc1nc(C)cnc1C CCCCCCCCCCOC(=O)CCC CC1=C(O)C(=O)C(C)(C)C1 CCCCCCCCC=CCC=O O=C1CCCCCCCCCC=CCCCO1 CCNc1ccccc1C(=O)OCC CC1C=CCCC1(C)C=O CCCCC(CC)CCC=O CCCCC(=O)OCCc1ccccc1 Cc1nc2c(nc1C)CCC2 CCCC=C(C#N)c1ccccc1 CC=CC(C)C C=C(C)C1CCC(=C)C(OC(C)=O)C1 CCC(C)(O)CCc1ccccc1 CC1CCC2C(C1)OC(=O)C2C CCSCCCO CCc1cccnc1 CC(=O)OC1(C(C)C)C=CC(C)CC1 CCCCCC(CC)OC(C)=O CC1CCC(C(C)C)C(OC(=O)C2CCC(=O)N2)C1 CC(=O)CCC(CCC(C)O)C(C)C Cl.NC(CCC(=O)O)C(=O)O CCCCCCCCCCCCC(C)=O CC1CCC(C(C)(C)S)C(=O)C1 CCOC(=O)CC1(C)OCC(C)O1 c1coc(CSSCc2ccco2)c1 CCCC(=O)C(CC)OC O=COC1CCC2CCCCC2C1 COc1nccnc1CC(C)C CCCCC1OC(=O)CC1C C=CCOC(=O)CCCCC1CCCCC1 CSC(=O)CC(C)C CC(C)OC(=O)c1ccccc1O CCC(=O)OC(C)(C)C1CC=C(C)CC1 CCCCCCCOC(=O)CCC CC1OCC(c2ccccc2)O1 C=CCCCCN=C=S CCCCC(=O)CCCC CC(O)C(C)CC1C(C)CCCC1(C)C C1CCSC1 CCCCCCCCCCCCC(OCC)OCC CC=CC(=O)C1=C(C)C=CCC1(C)C CC(=O)OCC(C)O CCCc1ccc(CC=COC)cc1 CSCCCC=O OCC=Cc1ccccc1 CCCCCC1OCCC(CCC)S1 CCCC(=O)CO CCCCOC(=O)CCCC CC(=O)OC1(C(C)=O)CCCCC1 CCOC(=O)C(C)C CCCCCCCCCCOC(=O)CCCCC CC1CC(S)C(C)O1 CCCCCCCCCCCCCCCC(=O)OC(C)C CC=C1CC2CC(OC(C)C)C1C2 CCCCC=C(C=O)CC O=C([O-])CCC(=O)[O-].[Na+].[Na+] CC(C)C1CCC(C(C)O)CC1 NC(=O)N=NC(N)=O COc1ccc(COC(=O)Cc2ccccc2)cc1 CCCCCCCOCCCCCC CC=CC(=O)CCCC SCCN1CCSC1 CC1=CCC2(C)CCC1C2 O=COC1CCCCCCCCCCC1 Cn1cnc2c1c(=O)[nH]c(=O)n2C CC(=O)CCc1ccccc1 CCC(=O)C(=O)CC CC1C=Cc2nccnc21 CSCc1cnccn1 Cc1occc(=O)c1OC(=O)C(C)C CCCCOC(=S)C(C)C CC1SCCC1=O C=CCC1(O)C(C)(C)CCCCC1(C)C c1ccc2c(c1)CCO2 CCCCC(=O)O CC(C)C(O)C(C)C CC(=O)OCCC1=CCC2CC1C2(C)C Cc1ccc(C=O)s1 CC(O)C(N)C(=O)O CC(C)OC(=O)CC1=CCCCC1 CC(C)=CCCC(C)=CC#N CCCCCC1OC(C)C(C)O1 CC(C)=CCOC(=S)C(C)C CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C CCCCC1(OC(C)=O)CCCCC1 CCCCCCCCC=CCOC(C)=O Cc1ccccc1 CC(C)=CC(=O)SC(C)C CCC=CCCOC=O OCc1ccc2c(c1)OCO2 CSCCC(N)C(=O)NCC(=O)O C=CC(C)=CCC=C(C)COC(C)=O CCC(C)CCC=O CCC1OCC(C)O1 CCCCCCCCCC=O CN CC(C)CC(O)Cc1ccccc1 C=CCc1cc2c(cc1OC)OCO2 CCC(=O)OC1(C)CCCCC1(C)C CCCC=CCO CCCCCCCC1CC=CC(=O)O1 Cc1ccccc1O CC1COC(C)(C(C)O)O1 CCCCCCCCOC(=O)CCCCCC CCCCOC(=O)CC(O)C(=O)OCCCC CC1CCC=CCCCCCCCCCC(=O)C1 CCCCOC(=O)C(C)S CC1=CC(OC=O)CC(C)C2CC(=C(C)C)CC12 CCC(=O)COC(C)=O C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C CCCCC(=O)OCc1ccco1 C=CCc1ccc2c(c1)OCO2 C=CC1(OC(C)=O)CCCCC1C(C)CC CC1=NC(C)SC1 C=CC=O CC(=O)S COc1ccc(C(=O)O)cc1 CCOC(=O)C(CC)C(C)=O CCCCCCC1OC(C)C(C)O1 CC(C)C(=O)OCc1ccccc1 CC=CCCO CC(C)CCC(=O)O CC=C(C)CSC COc1cccc(C=O)c1O CC1=CC2CC(C3OCCO3)C1CC2C(C)C Cc1ccc(OC(=O)c2ccccc2)cc1 C=CCOC(=O)Cc1ccccc1 C=C1C2CCC(C2)C1(C)CCC=C(C)COC(=O)Cc1ccccc1 Cc1ccsc1 CCCCCC1C(=O)CCC1C(=O)OC O=C1C=CCCCCCCO1 COCc1ccc(O)cc1 CCOCC CCCCOC(=O)C(C)OC(=O)CCC c1ccc(CCCc2ccn[nH]2)cc1 NCCCCC(N)C(=O)O CC1=NC(C(C)C)SC1 C=CC(C)(CCC1OC1(C)C)OC(C)=O O=C([O-])C(=O)Cc1ccccc1.[Na+] CC1=NCCS1 CCCCCCCCCCC(OC(C)=O)C(=O)OC CCCC(C)C=Nc1ccccc1C(=O)OC [Cl-].[K+] O=C(O)CS COc1ccc(COC(=O)C(C)C)cc1 CCC=CCCOC(C)=O CC1CCCCCCCCCCCCC(=O)C1 CCCCCC(C)OC(=O)CCC C=CCCCCCC CCCCCCCCCC=CC=CC=CC=O COc1ccc(C)cc1O CCOC(=O)CC(O)C(=O)OCC CCCCCCCC(=O)OCCCC CCCCC(O)CC CCC(SC)C(=O)OC CC1=CC(C)C(C)C(C=O)C1 CC1CC(=O)C(=O)C1C CCCCN(CCCC)CCCC CC(O)CCO CC(=O)C1C2CCC(C2)C1(C)C CCC(C)CCC(C)(CC)OC(C)=O Cc1ccccc1OC(=O)Cc1ccccc1 Cc1ccc2c(c1)OCC(=O)CO2 CC(=O)c1ccnc(C)n1 CSCSC Cc1nc(C)c(CC(C)C)o1 CC=CC=C1C(C)=CC(=O)CC1(C)C CCCCCCCCCCCC=O CCOC(CCCCCC(C)C)OCC C=CC(C)(O)CCC=C(C)C CCCC(CO)C(=O)OCC CCOc1cc(C=O)ccc1OC(C)=O CC(C)CCN O=C1CCCCCCCCCCC(=O)OCCO1 CCCCCC1CCC(=O)O1 O=C(C=Cc1ccccc1)OCC1CCCO1 O=C1CCSC1 O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].[Ca+2] Café Café torrado Cachaça Cachaça envelhecida Cerveja Guaraná Açaí Cupuaçu Maracujá Abacaxi Manga Goiaba Caju Coco Castanha-do-pará Pimenta-do-reino Alho Cebola Canela Cravo Baunilha Cacau Chocolate Laranja Limão Tangerina Uva Vinho Mel Erva-doce Hortelã Manjericão Coentro Camomila Jasmim Rosa Yerba mate Pequi Jabuticaba Pitanga
floral frutado verde amadeirado especiado doce animal químico terroso alimentar outro
Ingredientes do Brasil
Moléculas marcantes de ingredientes brasileiros e os aromas previstos
pelo ensemble. Estruturas renderizadas com RDKit.
Café Coffee · Furaneol
caramelizado 90% doce 88% queimado 87% morango 81% torrado 79% Cachaça Cachaça · Ethyl acetate
etéreo 93% rum 89% frutado 87% acre 86% vinho 85% Guaraná Guaraná · Caffeine
amargo 83% oleaginoso 39% terroso 32% torrado 24% queimado 24% Cupuaçu Cupuaçu · Ethyl butanoate
frutado 94% abacaxi 94% maçã 91% amanteigado 90% banana 90% Maracujá Passion fruit · Hexyl acetate
frutado 87% pera 86% ceroso 86% laranja 80% limpo 79% Abacaxi Pineapple · Ethyl hexanoate
abacaxi 94% vinho 93% conhaque 91% banana 91% maçã 87% Manga Mango · Terpinolene
pinho 87% amadeirado 86% limão 85% anisado 84% fresco 80% Goiaba Guava · (E)-2-Hexenal
banana 92% gorduroso 91% maçã 91% verde 90% vegetal 90% Coco Coconut · gamma-Decalactone
gorduroso 95% ceroso 93% cremoso 91% coco 89% pêssego 89% Cacau Cocoa · 2,3,5-Trimethylpyrazine
torrado 90% oleaginoso 89% queimado 87% café 85% mofado 85% Canela Cinnamon · Cinnamaldehyde
picante 93% balsâmico 91% canela 87% quente 86% empoado 85% Cravo Clove · Eugenol
picante 93% fenólico 87% quente 87% doce 85% cravo 83% Baunilha Vanilla · Vanillin
doce 89% cremoso 87% empoado 87% baunilha 87% fenólico 86% Pimenta-do-reino Black pepper · Piperine
picante 89% animal 85% doce 47% canela 46% tropical 44% Alho Garlic · Allicin
alho 94% aliáceo 93% cebola 91% sulfuroso 75% metálico 59% Cebola Onion · Propanethial S-oxide
cebola 92% aliáceo 89% carne 80% alho 78% sulfuroso 70% Hortelã Mint · Menthol
menta 93% refrescante 89% terroso 86% herbal 86% alcanforado 86% Camomila Chamomile · Bisabolol
floral 94% balsâmico 91% limão 88% limpo 87% amadeirado 85% Pequi Pequi · Ethyl hexanoate
abacaxi 94% vinho 93% conhaque 91% banana 91% maçã 87% Jabuticaba Jabuticaba · Hexanal
gorduroso 90% aldeídico 89% casca de fruta 88% ceroso 87% laranja 87% Pitanga Pitanga · Geraniol
cítrico 86% ceroso 84% fresco 83% floral 82% rosa 80%
Como funciona
O modelo recebe um SMILES — a representação textual da molécula — e retorna a
probabilidade de 138 descritores. O ensemble combina um ChemBERTa fine-tunado com um
baseline de fingerprints Morgan + regressão logística. O peso de 80% para o fingerprint
foi escolhido por validação out-of-fold.
from olfacto.ensemble import EnsemblePredictor
predictor = EnsemblePredictor.from_pretrained(
"SamuelCagnani/olfacto-chemberta-138",
"data/odor_labels_ptbr.json",
"fingerprint.joblib",
)
for p in predictor.predict("CCO", top_k=5):
print(p.label_pt_br, round(p.probability, 3))
Limitações: prevê qualidade olfativa, não intensidade; apenas
moléculas únicas, não misturas; rótulos de catálogo têm ruído e viés para fragrâncias
comerciais. Esta é uma demo estática com previsões pré-computadas — o app Gradio
completo está no GitHub.
Dados: OpenPOM / GoodScents / Leffingwell. Código MIT.