Codemaster67/Unichem_chebi_1M_tokens
Updated • 16
text stringlengths 8 1.67k | source stringclasses 2
values | num_tokens int64 5 1.22k |
|---|---|---|
CCn1nc(C)c(CN=C(O)c2ccccc2Cl)c1C | unichem_smiles | 25 |
Cc1ccc2c(c1)C(=O)CC[S+]2N | unichem_smiles | 22 |
CN(C)C1CCN(C(=O)C2CC(=O)c3sc(NC(=O)c4cccs4)nc3C2)C1 | unichem_smiles | 43 |
Based on its properties, The molecule is a 2-monoglyceride obtained by formal condensation of the carboxy group of 14,15-EET with the 2-hydroxy group of glycerol. It has a role as a human xenobiotic metabolite, a mitogen, a PPARalpha agonist and a human urinary metabolite. It is a 2-monoglyceride, an epoxide and a poly... | chebi20_mm | 143 |
Cc1sc(NS(=O)(=O)N2CCNCC2)c(C#N)c1C | unichem_smiles | 29 |
Cl.O=C(O)C[C@@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1 | unichem_smiles | 49 |
C1=Nc2ncccc2C1=CNNc1cc(N2CCOCC2)n2nc(-c3ccncc3)cc2n1 | unichem_smiles | 39 |
COC(=O)Cn1ncc(NC(C)CCN(C)C)c(Br)c1=O | unichem_smiles | 31 |
CC(C)(CO)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCC2)no1.COCC(C)(C)c1cc(CC(=O)C(C)(C)S(=O)(=O)CC2CCC2)no1 | unichem_smiles | 74 |
[CH]=C/C=C/C=C/C=C(\O)CCCCCCCCCCCC | unichem_smiles | 22 |
COC1(C(O)=NCc2cccc(C(F)(F)F)n2)CCOCC1 | unichem_smiles | 28 |
OC(=Nc1ccc(-n2cncn2)nc1)c1ccccc1-c1ncc(-c2ccccc2F)o1 | unichem_smiles | 38 |
C=Cc1cc(C)cc(C)c1O.CC.CC.CCc1cc(C)cc(C23CC(C)CC(CC(C)C2)C3)c1O.CCc1ccccc1C(C)C | unichem_smiles | 63 |
CC1(c2ccccc2)CCCN(C(=O)CC2(O)CCCCC2)C1 | unichem_smiles | 28 |
CC(C)C[C@@H]1COc2ccc(Cl)cc2C(O)=NCCCCN(C(=O)c2ccc3nc[nH]c3c2)CC(O)=N1 | unichem_smiles | 53 |
CNC(c1ccsn1)c1sccc1F | unichem_smiles | 15 |
CCCC(=O)N1CCCC(C(O)=NC2CCOC2)C1 | unichem_smiles | 21 |
OC(=NCc1ccc(CN2CCCC2)cc1)C1CCN(Cc2ccc(Cl)cc2Cl)CC1 | unichem_smiles | 34 |
Regarding the smiles string Oc1ccc2nc(Cl)ccc2c1, The molecule is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a chlorine. It is an organochlorine compound and a monohydroxyquinoline. | chebi20_mm | 67 |
OC1=NC2(c3ccccc3)N(CC3CO3)C(O)=NC2(c2ccccc2)N1CC1CO1 | unichem_smiles | 38 |
CC1(C)OC[C@H](C(=O)c2ccc(CO[Si](C)(C)C(C)(C)C)cc2)O1 | unichem_smiles | 41 |
COc1cccc(CN=C(O)C2(C)Cc3ccccc3C(=O)N2CC(C)C)c1 | unichem_smiles | 37 |
N=C(O)C1COCCN1C(=O)c1ccc(OC(F)F)cc1 | unichem_smiles | 29 |
CNC(=O)c1ccc(NS(=O)(=O)c2cc[nH]n2)cc1 | unichem_smiles | 30 |
CCC12Cc3cnn(-c4cccc(F)c4)c3C=C1CCC2(O)CCc1cccc(F)c1 | unichem_smiles | 37 |
CCC(C)(CCO)N=C(O)C1CC12CCCc1ccccc12 | unichem_smiles | 23 |
CCCSC[C@@H](CO)NCc1c[nH]c2c(O)ncnc12 | unichem_smiles | 26 |
C=CCN(Cc1ccc(OC)cc1)C(=O)C(C)(C)c1ccccc1OC | unichem_smiles | 32 |
OC(=NCC(c1cccs1)N1CCCCC1)c1cnc(SCc2ccc(Cl)cc2)nc1Cl | unichem_smiles | 36 |
CSCC[C@H](C(O)=NC[C@H]1COc2ccccc2O1)N1C(=O)[C@H]2CCCC[C@H]2C1=O | unichem_smiles | 50 |
CC1(C2CC2)CNC(C2CC2)CN1CCC1CCCO1 | unichem_smiles | 23 |
CC(CC(C)(C)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)S(=O)(=O)O | unichem_smiles | 42 |
CC(CO)CN=C(O)c1cccc([N+](=O)[O-])c1N | unichem_smiles | 26 |
O=C([NH2+]CC(c1ccccc1)N1CCCC1)c1ccc(OC(F)F)cc1 | unichem_smiles | 33 |
CCN(c1cccc2cc(-c3ncc(CN4CCC(CCO)CC4)s3)[nH]c12)S(=O)(=O)c1cccs1 | unichem_smiles | 46 |
CCN1C[C@H](C(O)=NCc2cc3c(cc2OC)OCCO3)CCC1=O | unichem_smiles | 33 |
CCOc1ccc(CN(C[C@@H](O)COc2ccccc2)[C@@H]2CCS(=O)(=O)C2)cc1 | unichem_smiles | 42 |
Cc1c(C#N)cccc1-c1nc(/C(=C/NCc2ccn(C(C)(C)CO)n2)N=N)c(F)c(=N)[nH]1 | unichem_smiles | 55 |
N#CC1CC(F)(F)CN1C(O)=NC(Cc1ccccc1)(c1cc(F)cc(OC(F)(F)C(F)F)c1)c1ccc(Cl)cn1 | unichem_smiles | 56 |
OC(=Nc1cccnc1-n1cncn1)c1cccnc1 | unichem_smiles | 22 |
C[C@@H]1C[C@H]1C(O)=Nc1ccc(F)cc1C(O)=Nc1nnc(C(C)(C)C)s1 | unichem_smiles | 47 |
OC(=N/N=C/c1cc(Cl)ccc1O)c1cc(Cl)ccc1Cl | unichem_smiles | 28 |
CCn1cnnc1-c1ccccc1N=C(O)N1CCCC1c1c(C)n[nH]c1C | unichem_smiles | 36 |
CC(C)C(O)C(Cc1ccc(F)cc1)C(=O)c1ccccc1 | unichem_smiles | 30 |
O=C(COC(=O)C12CC3CC1C(C3)S(=O)(=O)O2)OCCS(=O)(=O)O | unichem_smiles | 43 |
OC(=Nc1ccncn1)N1CCCCC1Cl | unichem_smiles | 17 |
Nc1nc2nc3c1nc(O)n3Cc1ncc(Nc3nc4nc5c3nc(O)n5Cc3ncccc3OC/C=C\CCO4)cc1OC/C=C/CCO2 | unichem_smiles | 63 |
O=S(=O)(N1CCc2ccccc2C1)N1CCCN=C(O)C1Cc1ccccc1 | unichem_smiles | 35 |
N#CC1C(Cl)=NC(S)=NC1c1cc(F)cc2c1OCOC2 | unichem_smiles | 27 |
C#CCN=C(O)c1ccc(=NCCCCC(=O)OCc2ccccc2)[nH]c1 | unichem_smiles | 33 |
The chemical structure COc1cc(CCCO)cc2cc(-c3ccc4c(c3)OCO4)oc12 can be described as follows: The molecule is a member of the class of 1-benzofurans that is 1-benzofuran substituted by a methoxy group at position 7, a 1,3-benzodioxol-5-yl group at position 2 and a 3-hydroxypropyl group at position 5. It has been isolated... | chebi20_mm | 158 |
CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5ccc6ccccc6c5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.CC1(C)c2cc(N(c3ccc4c(c3)C(C)(C)c3cc(-c5cccc(-c6ccccc6)c5)c5oc6ccccc6c5c3-4)c3ccccc3-c3ccccc3)ccc2-c2cc3c(cc21)-c1c(ccc2oc4ccccc4c12)C3(C)C.Cc1ccc(-c2ccccc2N(c2ccc3c(c2)C(C)(C)c2cc4c(cc2-... | unichem_smiles | 302 |
N=C(O)C1CCCCC[C@@]1(O)[C@H](C[C@@H](O)[CH]Cc1ccccc1)C(=N)O | unichem_smiles | 45 |
CCC(N=C(O)/C(C#N)=C/c1csc(C2CC2)n1)c1ccccc1 | unichem_smiles | 34 |
Based on its properties, The molecule is an oxygen hydride consisting of an oxygen atom that is covalently bonded to two hydrogen atoms. It has a role as an amphiprotic solvent, a member of greenhouse gas, a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. ... | chebi20_mm | 115 |
CC(=O)c1cnn(C2=CC3CN(C2)C(=O)N3OSOOO)c1 | unichem_smiles | 33 |
CC1=CC(CCC(C2=CC=CCC2)C2=C3C=CC=CC3CC=C2)CC=C1c1ccc(N(C2=c3ccccc3=CCC2)c2ccccc2)cc1C | unichem_smiles | 62 |
N=C(N=c1cc[nH]cc1)NCCSc1ccccc1 | unichem_smiles | 23 |
O=[N+]([O-])c1cccc(C=CC(O)=NC2CCNC2)c1 | unichem_smiles | 27 |
CCC(=O)N1CCc2ccc(OC)cc2[C@H]1C | unichem_smiles | 23 |
CC1(c2c(-n3cc(C(=N)O)c(=O)c4ccccc43)ccc([Si](C)(C)C)c2O)CCC1 | unichem_smiles | 45 |
Cc1csc([C@H]2CN(c3ccc4nnnn4n3)CCO2)n1 | unichem_smiles | 29 |
Cc1nc([C@H]2OC3CO[C@H](c4ccccc4)OC3[C@@H](n3cc(-c4cc(F)c(Cl)c(F)c4)nn3)[C@@H]2OCC(O)=NCc2ccc(CN=C(O)CO[C@@H]3[C@@H](n4cc(-c5cc(F)c(Cl)c(F)c5)nn4)[C@H]4O[C@@H](c5ccccc5)OC[C@H]4O[C@H]3c3nc(C)nn3-c3cc(Cl)ccc3C(F)(F)F)cc2)n(-c2cc(Cl)ccc2C(F)(F)F)n1 | unichem_smiles | 191 |
OC(=NCCc1c[nH]c2ccccc12)c1cc(Nc2c(F)cccc2F)ncn1 | unichem_smiles | 36 |
CC(O)=Nc1cccc(OCCN=C(O)NCC2CCN(C3CC3)C2)c1 | unichem_smiles | 33 |
O=C(CSc1nccn2nc(-c3ccccc3)cc12)N1CCN(c2ccccc2F)CC1 | unichem_smiles | 36 |
CCCCCC=Cc1ccc(CC)cc1 | unichem_smiles | 12 |
CCOc1cc(/C=C2\SC(=S)N(c3cccc([N+](=O)[O-])c3)C2=O)ccc1OC | unichem_smiles | 42 |
CC(C)c1cc(C(=O)N2CCSCC2c2ccccc2)n[nH]1 | unichem_smiles | 31 |
CC(C)(C)c1cc(NC(O)=NCCCC(O)=NC2CC2)n(Cc2ccccc2)n1 | unichem_smiles | 35 |
COc1ccc2c(c1)C=C(C(=O)N1CC34COCC3(CN(C)C4)C1)Cn1c-2c(C2CCCCC2)c2ccc(C(O)=NS(=O)(=O)N(C)C)cc21 | unichem_smiles | 75 |
CC(C)N[C@H](C)[C@H](O)c1ccc(Br)s1 | unichem_smiles | 26 |
CCCOC(=O)c1ccc(NC(=O)c2cccc(N3C(=O)[C@H]4[C@@H]5C=C[C@H]([C@@H]6C[C@@H]56)[C@@H]4C3=O)c2)cc1 | unichem_smiles | 74 |
C[C@H](CC(C)(C)S(N)=O)c1ccc2nn[nH]c2c1 | unichem_smiles | 31 |
N#CCCCOC(=O)c1ccc([N+](=O)[O-])c(F)c1 | unichem_smiles | 27 |
CCOC(=O)C1(C#N)Cc2ccc3ccccc3c2-c2c(ccc3ccccc23)C1 | unichem_smiles | 36 |
CCN(CC)CCN=C(O)Cc1cc(-c2ccc(OC)cc2)on1 | unichem_smiles | 28 |
CS(=O)(=O)NCCCNC(O)=NCCCCCc1ccccc1 | unichem_smiles | 22 |
CC1CC(C)N(CC2(CNC(C)C)CCOCC2)C1 | unichem_smiles | 25 |
CC(C)[C@@H]1CCO[C@@H]1C(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)CC1 | unichem_smiles | 47 |
O=C(CN1C(=O)CC2(CCc3ccccc32)C1=O)Nc1ccc2c(c1)CCC2 | unichem_smiles | 38 |
OC(CN1CC2CCC1C2)=Nc1ccccc1Br | unichem_smiles | 18 |
C[C@H](Oc1ccc(-c2ccccc2)cc1Cl)C(=O)[O-] | unichem_smiles | 29 |
CSc1nnnn1-c1cccc(NC(O)=NCc2cc(C#N)ccc2F)c1 | unichem_smiles | 30 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(C)=O)CC3OC1CC(N=C(O)C(CC(C)C)N=C(O)C(N)CC(C)C)C(O)C(C)O1 | unichem_smiles | 89 |
O=c1c2ccccc2[se]n1CCO | unichem_smiles | 16 |
Cc1nn(C)cc1C(=O)N=c1cc(C)n(Cc2ccc(Cl)cc2Cl)[nH]1 | unichem_smiles | 39 |
C[NH+]=C(O)N=C(O)[C@@H](C)N1CCc2cc(OC)c(OC)cc2C1 | unichem_smiles | 38 |
CCN=C(O)[C@@H]1C[C@H](n2cc(CN=C(O)NC3CCCCCC3)nn2)CN1.Cl | unichem_smiles | 41 |
Cc1cc(CCN=C=O)n(C)n1 | unichem_smiles | 18 |
Cc1ccc(-c2nnc(S[C@@H](C)C(O)=Nc3cc(Cl)c(Cl)cc3Cl)n2C)cc1 | unichem_smiles | 43 |
Cc1[nH]c2c(F)cccc2c(=O)c1Br | unichem_smiles | 23 |
The chemical structure CC(=O)CC[C@@H](C)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O can be described as follows: The molecule is a hydroxy ketone ascaroside obtained by formal condensation of the hydroxy group of (5R)-5-hydroxyhexan-2-one with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, ... | chebi20_mm | 224 |
C/C(C(=O)O)=C(\C)c1nccs1 | unichem_smiles | 21 |
CCc1noc(C2(O)CCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2)n1 | unichem_smiles | 39 |
C/C(=C(\S)C(O)=NCC(=O)O)c1cccc(O)c1 | unichem_smiles | 29 |
CC(C)C(O)=NCCN(C)Cc1nc(=N)[nH]c(=N)[nH]1 | unichem_smiles | 34 |
CCOc1ccc2nc(N=C(O)CN3CCC4OCCCC4C3)sc2c1 | unichem_smiles | 28 |
O[C@H]1CN(c2cc(C3CC3)ncn2)C[C@H]1Cc1ccnc2ccccc12 | unichem_smiles | 38 |
CCOc1cccc(N2CCN(C(=O)c3cc4ccccc4nc3O)CC2)n1 | unichem_smiles | 32 |
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Models trained or fine-tuned on Codemaster67/Unichem_chebi_1M