Codemaster67/Unichem_chebi_10M_tokens
Updated • 103
text stringlengths 3 2.21k | source stringclasses 2
values | num_tokens int64 1 1.43k |
|---|---|---|
C=CC(C)(C)C(C)(C)N1CC(C)CC1C(C)(C)CC(C)(C)C | unichem_smiles | 35 |
Cc1nn(Cc2ccc(C(=O)Nc3ccc(Br)c4cccnc34)cc2)c(C)c1Cl | unichem_smiles | 38 |
CC(O)=Nc1ccc(OC2CCCCC2OC(=O)C=Cc2ccco2)cc1 | unichem_smiles | 30 |
CCc1ccc(N(C)C(=O)c2sc(=N)[nH]c2C)cc1 | unichem_smiles | 30 |
C[C@@H]1CN(C(O)=NCc2ccccc2COCc2ccccc2)C[C@H](C)O1 | unichem_smiles | 37 |
Cc1ccsc1C(=O)N1CCCC(CCC(O)=NCc2ccccc2Cl)C1 | unichem_smiles | 29 |
COc1ccc(CN2C(=O)[C@H]3COC(C)N3C2=O)cc1 | unichem_smiles | 31 |
CCCCN(CCCC)S(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1 | unichem_smiles | 36 |
CCOc1ccccc1C1=NO[C@H](c2ccc(Cl)c([N+](=O)[O-])c2)[C@H]1C(O)=NCCc1c(Cl)cccc1Cl | unichem_smiles | 56 |
Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3cccc(S(=O)(=O)NC45CC(O)(C4)C5)c3)nc1N2C | unichem_smiles | 57 |
O=C(CSC1=NC=NC2=NC=NC21)c1ccccc1 | unichem_smiles | 23 |
O=C1N(c2cc(Cl)cc(Cl)c2)C(=O)[C@]2(Cc3ccccc3)C[C@@H](O)CN12 | unichem_smiles | 46 |
COc1cc(C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O
The molecule is a member of the class of benzoyl-CoAs having 4-hydroxy-3-methoxybenzoyl (also known as vanilloyl) as the aroyl group. A potential intermediate of vanillate biosynthesis. | chebi20_mm | 150 |
CCCN1CCC(C[NH+]=C(O)NCC2(c3ccc(C)cc3)CCOCC2)CC1 | unichem_smiles | 34 |
COc1ccc(S(=O)(=O)Nc2cccc3c2OC(CN(C)S(=O)(=O)c2ccc(F)cc2)C(C)CN(C(C)CO)C3=O)cc1 | unichem_smiles | 62 |
CN=C(O)c1cnc(/C=C\c2cnc(-c3ccccn3)s2)nc1O | unichem_smiles | 32 |
COC(=O)CN(Cc1ccc(Cl)cc1)C(=O)C[C@H](C)C1CC1 | unichem_smiles | 35 |
C[C@H]1C[C@@H](O)C[C@@]2(COC(c3ccccc3)O2)C1 | unichem_smiles | 36 |
Cn1c(=O)n(C2CCC(O)=NC2=O)c2cccc(CCCCCN3CCNCC3=O)c21 | unichem_smiles | 37 |
OC[C@@H]1OC(O)[C@H](N=C(O)c2ccccc2)[C@@H](O)[C@H]1O | unichem_smiles | 39 |
Cl.O=C(C1=C(c2ccccc2)NC=C(C(O)=NO)C1c1ccc([N+](=O)[O-])cc1)N(O)CCCN1CCC(c2ccccc2)(c2ccccc2)CC1 | unichem_smiles | 68 |
O=C(C[C@@H]1S/C(=N/N=C/C=C\c2ccccc2)N(c2ccc(O)cc2)C1=O)Nc1ccc(Br)cc1 | unichem_smiles | 57 |
C=CCN1C(O)=N[C@@H](c2cccc(Cl)c2)C(C(O)=Nc2ccccc2OC)=C1C | unichem_smiles | 41 |
CC(C)=CC(O)=NC[C@@H]1CCCO1 | unichem_smiles | 18 |
CC[C@]1(C)N=C(O)N(CC(=O)O[C@H](C)C(O)=NCc2ccc(C)cc2)C1=O | unichem_smiles | 48 |
CCCn1c(CCC(O)=N[C@H](C)CC[C@@H]2CCCO2)nc2cc(S(=O)(=O)N(CC)CC)ccc21 | unichem_smiles | 48 |
CCC(C)CC(C)n1c(CCCl)nc2cc(Br)cnc21 | unichem_smiles | 24 |
CCN(CC)C(=O)c1ccc(CN=C(O)/C=C/c2c(F)cccc2F)cc1 | unichem_smiles | 36 |
COC(=O)CN=C(O)CNS(=O)(=O)c1ccc(F)cc1 | unichem_smiles | 29 |
CCS(=O)(=O)N(c1nnc(S)s1)S(C)(=O)=O | unichem_smiles | 29 |
CC1(C)CCC(Oc2cc3sc(Br)nc3cc2F)C1=O | unichem_smiles | 26 |
O=P([O-])([O-])C(Cl)(Cl)P(=O)([O-])[O-].[K+].[K+].[K+].[K+] | unichem_smiles | 43 |
CCc1cccc2cc(O)cc(-c3nc4c5c(nc(OC[C@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@@H]5CC[C@@H](N5)[C@H]3CO4)c12 | unichem_smiles | 75 |
The molecule is a member of isoquinolines and a carboxamidine. It has a role as an antihypertensive agent, an adrenergic agent, a sympatholytic agent and a human metabolite. This compound is represented by the structure N=C(N)N1CCc2ccccc2C1. | chebi20_mm | 65 |
Cc1ccc2c(c1C)N(C(=O)Cn1ncn(C)c1=O)CCC2 | unichem_smiles | 33 |
Cc1cc2sc(C(F)(F)F)c(-c3cc4ccccc4o3)c2cc1-c1n(-c2cc3ccccc3o2)c2ccccc2[n+]1C | unichem_smiles | 57 |
Cc1[nH+]c(N=C(O)[C@H](C)N2Cc3ccccc3-c3ccccc3C2)sc1C | unichem_smiles | 42 |
O=[N+]([O-])c1cc(C(O)=NCc2ccccc2OCCO)cc(C(F)(F)F)c1 | unichem_smiles | 39 |
COc1ccc(C(OCC2OC(N3C=NC4C(=O)N=CN=C43)CC2OP(OCCC#N)N(C(C)C)C(C)C)(c2ccccc2)c2ccc(OC)cc2)cc1 | unichem_smiles | 70 |
CCCCc1ccc(OP(=O)(Oc2ccc(CCCC)cc2CCCC)OP(=O)(O)O)c(CCCC)c1.OCC(CO)(CO)CO | unichem_smiles | 45 |
CNCCCN=C(O)c1sccc1NC(=O)c1ccncc1 | unichem_smiles | 24 |
C[C@H](Cc1nc2ccccc2s1)N=C(O)[C@@H]1CC(=O)N(c2cccc(Br)c2)C1 | unichem_smiles | 46 |
Based on its properties, The molecule is a pyrimidone that is uracil with methyl group substituents at positions 3 and 5. It has a role as a metabolite. It is a pyrimidone and a methylthymine. It derives from a uracil. Structurally, we map this to the following smiles string Cc1cnc(O)n(C)c1=O. | chebi20_mm | 85 |
O=C(NCCOc1ccccc1F)c1cccc(C(O)=NCCOc2ccccc2F)n1 | unichem_smiles | 34 |
COc1cc2c(cc1OCCN1CCOCC1)nc(C(N)CCCN)c1nnc(C)n12.Cl.Cl | unichem_smiles | 40 |
CCCC1SCCN1C(=O)c1cccnc1Br | unichem_smiles | 17 |
COc1ccc(F)c(-c2ccc(COc3ccc4c(c3)[C@@](C)(CC(=O)O)CCCC4)cc2C2=CCCC2(C)Cc2cc(OC)cc(-c3ccc(COc4ccc5c(c4)C4(CCCC5)C[C@@H]4C(=O)O)cc3C3=CCCC3(C)C)c2F)c1 | unichem_smiles | 109 |
Cc1cccc(C(=O)OCc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)c1N | unichem_smiles | 38 |
COc1ccc([C@@]2(C)N=C(O)N(CC(=O)N3c4ccccc4SC[C@@H]3c3ccccc3)C2=O)cc1 | unichem_smiles | 52 |
C=CCSc1nc(O)c2c(n1)N=C(O)C[C@H]2c1ccc(OC)c(OC)c1 | unichem_smiles | 41 |
O=C(c1cc(=O)c2cc(Cl)ccc2o1)N(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 | unichem_smiles | 47 |
Cc1ccc(-c2ccc(Cl)cc2)cc1C1CC2CCC(C2)C1 | unichem_smiles | 27 |
O[C@@H]1[C@@H](P(c2ccccc2)c2ccccc2)[C@@H]2COC[C@@H](O2)[C@H]1P(c1ccccc1)c1ccccc1 | unichem_smiles | 59 |
COc1cc(C=C(C#N)c2ccc(Cl)cc2)ccc1OC(=O)COc1ccccc1C | unichem_smiles | 36 |
C#CCC(O[Si](C)(C)C)C(C)C(C=C)O[Si](C)(C)C | unichem_smiles | 33 |
CCc1cccc2c1cc(C(C)(C)CN)n2C | unichem_smiles | 20 |
CC#CCN=C(O)N1CCCC(C(O)=Nc2ccccc2)C1 | unichem_smiles | 26 |
COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCOCC2)[C@@H](O)[C@H](C)O1 | unichem_smiles | 87 |
CC=C/C(=C\C)CCc1ccncn1 | unichem_smiles | 18 |
CCCN=C(O)c1cccc(NCc2nc(-c3ccc(OC)cc3OC)no2)c1 | unichem_smiles | 31 |
CCc1ccc(N2C(=O)CN(CCc3ccccc3)C3CS(=O)(=O)CC32)cc1 | unichem_smiles | 36 |
CC[C@H](NS(=O)(=O)c1cc(C)ccc1F)C1CC(O)C1 | unichem_smiles | 32 |
COC(O)=NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3ccc(-c4cnc(NC(O)=NCCc5ccccc5)[nH]4)cc3)cc2)[nH]1)C(C)C | unichem_smiles | 67 |
COc1ccc(/C=C(\Sc2nnc(-c3cc(Cl)ccc3OC)o2)C(=O)O)cc1OC | unichem_smiles | 37 |
Cc1csc(CCNCc2ccc(C#N)cc2)n1 | unichem_smiles | 21 |
The molecule is a benzamide resulting from the formal condensation of the carboxy group of 2,3,5,6-tetrafluoro-4-methoxybenzoic acid with the amino group of 1-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methanamine. It is a benzamide fungicide, synthesized by Shandong Sino-Agri United Biotechnology Co., Ltd (China). Used... | chebi20_mm | 241 |
CCCCCCN(C(=O)c1ccc(C)cc1)C(CC)c1nc2ccccc2c(=O)n1-c1ccc(F)cc1 | unichem_smiles | 45 |
COc1ccc2c(c1)OC[C@H](CN=C(O)CCc1c(C)noc1C)C2 | unichem_smiles | 36 |
FC(F)(F)Cc1ccc(NCc2cc(Cl)cc3c2OCOC3)cc1 | unichem_smiles | 28 |
CCN1CCC(CNS(=O)(=O)c2cn[nH]c2)CC1 | unichem_smiles | 26 |
OC(=NCc1nc2ncccn2n1)N1CCOC(C2CCCCC2)C1 | unichem_smiles | 28 |
C=C/C=C(\Sc1c(C2CCCCC2)cccc1C1CCCCC1)c1c(C2CCCCC2)cccc1C1CCCCC1 | unichem_smiles | 43 |
C#CC(C)NC(O)=NCCc1ccc(OC)cc1 | unichem_smiles | 20 |
CCCCN=C(O)[C@@H](c1c(OC)ccc2ccccc12)N(C(=O)[C@@H](CC)CCCC)c1ccccc1Cl | unichem_smiles | 44 |
Cc1cccc(C)c1-n1nnnc1CN1C[C@@H](F)C[C@H]1CO | unichem_smiles | 33 |
Cc1nc(COc2cccnc2Cl)sc1C | unichem_smiles | 16 |
COc1ccc(C(=O)OC2(C)CC(C)(C)N=N2)cc1 | unichem_smiles | 28 |
CCCCCC1CCC(C(=O)N(C)[C@H](C)[C@H](OC(=O)c2ccc(-c3ccc(C#N)cc3)cc2)c2ccccc2)CC1 | unichem_smiles | 55 |
CC(O)=N[C@@H]1CCCN(C(=O)c2sccc2Br)C1 | unichem_smiles | 28 |
C=CCn1c(SCCC(=O)Nc2ccc(OCC)cc2)nnc1-c1ccncc1 | unichem_smiles | 34 |
COc1cccc(CN2CCc3cc(OC)c(OC)cc3[C@H]2C[NH2+]C(=O)c2cccs2)c1 | unichem_smiles | 45 |
O=C1CC(N=C(O)NC2C3CCOC3C23CCC3)CN1C1CC1 | unichem_smiles | 30 |
COc1ccc(CN2CCCN(c3ccc(C#[NH+])cn3)CC2)cc1 | unichem_smiles | 28 |
C[C@@H]1Cc2ccccc2N1S(=O)(=O)c1cccc(C(=O)OCC(O)=Nc2ccccc2[N+](=O)[O-])c1 | unichem_smiles | 55 |
CCOC(=O)C1=C(C(F)(F)F)N=c2s/c(=C/c3cc(OC)c(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(Cl)cc1 | unichem_smiles | 68 |
CN[C@@](C)(C(=N)O)c1ccc(I)cc1 | unichem_smiles | 22 |
CCc1csc(-n2cc(C(=O)N3CCN(C)CC34CCCCC4)cn2)n1 | unichem_smiles | 33 |
CN=C/C(=C\N)c1cnc2ccc(NC3NC=C(CC(C)C)S3)nc2c1 | unichem_smiles | 37 |
CSc1nc(C(C)O)c2c(=N)[nH]n(C)c2n1 | unichem_smiles | 29 |
COc1ccc(CC[NH+]2COc3c(cc4c(c3C)O/C(=C\c3cccc(Cl)c3)C4=O)C2)cc1OC | unichem_smiles | 51 |
CC(C)(O)CC(O)=Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(O)=Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(O)=Nc1nc2ccc(C3CC3)c(F)c2n1C1CCC1.CC(C)(O)CC(O)=Nc1nc2ccc(Cl)c(C#N)c2n1C1CCC1.COc1cc2nc(N=C(O)CC(C)(C)O)n(C3CCC3)c2cc1C.COc1cc2nc(N=C(O)CC(C)(C)O)n(C3CCC3)c2cc1C | unichem_smiles | 206 |
O=C(Nc1ccc(N=C(O)c2cccs2)cc1)c1ccccc1 | unichem_smiles | 29 |
O=C(c1cccc(C(O)=NS(=O)(=O)c2ccc3ccccc3c2)c1)N1CCc2ccccc2C1 | unichem_smiles | 43 |
CCNC(c1ccc(C)c(Cl)c1)C1(C)CCCO1 | unichem_smiles | 24 |
CC(C)[C@@H](N=C(O)CCOCCN=C(O)OC1CC/C=C\CCC1)C(O)=N[C@@H](CCCNC(=N)O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1 | unichem_smiles | 87 |
CCC(c1ccccc1)c1nc(N2CCOCC2)cc(-n2ccc(-c3ccccc3)n2)n1 | unichem_smiles | 36 |
NC1CCC(=O)N(C2CCCC2)C1c1ccccc1F | unichem_smiles | 22 |
CCOC(=O)C(C)(C)Nc1cc(-n2nc(C)n(CC)c2=O)c(Cl)cc1Cl | unichem_smiles | 39 |
CCCn1c(Sc2nc3cccc(Cl)c3s2)nc2c(N)ncnc21 | unichem_smiles | 27 |
Based on its properties, The molecule is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions. It is an enal, a dialdehyde and an apo carotenoid diterpenoid. Structurally, we map this to the following smiles string C/C(C=O)=C\C=C\C(C)=C\... | chebi20_mm | 114 |
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