jablonkagroup/chebi_20 huggingface dataset:
SMILES: CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O
The molecule is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2'-deoxy-5-methyl-5'-cytidylic acid.
SMILES: CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)COS(=O)(=O)[O-])OS(=O)(=O)[O-])O
The molecule is a UDP-N-acetyl-D-galactosamine 4,6-bissulfate(4-) in which the anomeric centre of the galactosamine fragment has alpha-configuration It is a conjugate base of an UDP-N-acetyl-alpha-D-galactosamine 4,6-bissulfate.
SMILES: C1=C2C(=CC(=C1Cl)S(=O)(=O)N)S(=O)(=O)N=CN2
The molecule is 4H-1,2,4-benzothiadiazine 1,1-dioxide in which the hydrogen at position is substituted by chlorine and that at position 7 is substituted by a sulfonamide group. A diuretic, it is used for treatment of oedema and hypertension. It has a role as a diuretic and an antihypertensive agent.
SMILES: C1=C(NC=N1)CCC(=O)O
The molecule is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by an imidazol-4-yl group. It is a member of imidazoles and a monocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a dihydrourocanate.
SMILES: CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)C[C@H](CO)OC(=O)C
The molecule is a long-chain primary fatty alcohol that is henicosan-1-ol which carries an acetoxy group at position 2, keto group at position 4, and two double bonds at positions 12 and 15. It is a long-chain primary fatty alcohol, an acetate ester and a ketone.
SMILES: CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC
The molecule is a 1-acyl-2-arachidonoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl substituent is specified as heptadecanoyl It derives from a heptadecanoic acid. It is a conjugate acid of a 1-heptadecanoyl-2-arachidonoyl-sn-glycero-3-phosphate(2-).
SMILES: CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O
The molecule is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 22 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
SMILES: C1CCC(C1)CCC(=O)NC2=CC=CC=C2C3=CC=CC=C3
The molecule is a secondary carboxamide resulting from the formal condensation of the carboxy group of 3-cyclopentylpropionic acid with the amino group of [biphenyl]-2-amine. It is a member of biphenyls, a secondary carboxamide and a member of cyclopentanes. It derives from a 3-cyclopentylpropionic acid.
SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])OC(=O)CCCCCCCCCCCCC
The molecule is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-) in which the 1-acyl group is specified as hexadecanoyl (palmitoyl); major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate.
SMILES: CCCCCCCCCCCCCCCCCCCC(C(=O)O)O
The molecule is a 2-hydroxy fatty acid that is henicosanoic acid substituted by a hydroxy group at position 2. It derives from a henicosanoic acid.
SMILES: CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])OCC[N+](C)(C)C)NC(=O)CCCCCNC1=CC=C(C2=NON=C12)[NH+](O)[O-])O
The molecule is a phosphosphingolipid that is sphingosylphosphocholine with the amino nitrogen converted into a 6-{[N-(7-nitrobenzo-2,1,3-oxadiazol-4-yl)amino]}hexananamido group. It has a role as a fluorescent probe.
SMILES: CC[C@](C)(C(=O)C(=O)O)O
The molecule is the (R)-enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of a (R)-3-hydroxy-3-methyl-2-oxopentanoate. It is an enantiomer of a (S)-3-hydroxy-3-methyl-2-oxopentanoic acid.
SMILES: CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O
The molecule is a 3-hydroxy fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA; major species at pH 7.3. It is a (R)-3-hydroxyacyl-CoA(4-) and a 3-hydroxy fatty acyl-CoA(4-). It is a conjugate base of a (3R,11Z,14Z,17Z,20Z)-3-hydroxyhexacosatetraenoyl-CoA.
SMILES: CCCCCCCC/C=C\\CCCCCCCCCCCCCCCC(=O)[O-]
The molecule is an unsaturated fatty acid anion that is the conjugate base of (17Z)-hexacosenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (17Z)-hexacosenoic acid.
SMILES: CCCCCCCC(CC(=O)[O-])OC(=O)CC(CCCCCCC)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O
The molecule is the monocarboxylic acid anion formed by loss of a proton from the carboxy group of 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid; principal microspecies at pH 7.3. It is a conjugate base of a 2-O-alpha-L-rhamnosyl-alpha-L-rhamnosyl-3-hydroxydecanoyl-3-hydroxydecanoic acid.
SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCN)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O
The molecule is a decasaccharide derivative consisting of a D-glucosyl residue beta-linked to a 3-aminopropyloxy group and which carries at O-3 an alpha-D-mannosyl-(1->2)-[alpha-D-mannosyl-(1->2)-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl-(1->3)-beta-D-glucosyl-(1->3)]-beta-D-mannosyl-(1->3)-beta-D-mannosyl-(1->3)-alpha-L-rhamnosyl branched nonasaccharide unit.
SMILES: CC1(CC[C@@H]([C@]23[C@@H]1C[C@]([C@]45[C@H]2CC[C@H]([C@H]4O)C(=C)C5=O)(OC3)O)O)C
The molecule is a cyclic terpene ketone that is ent-7alpha,20-epoxy-kaur-16-en-15-one substituted with hydroxy groups at positions 1, 7 and 14 (the 1alpha,7beta,14beta stereoisomer). Isolated from the leaves of Isodon megathyrsus, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a lactol, a bridged compound and a cyclic terpene ketone. It derives from a hydride of an ent-kaurene.
SMILES: CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C5=C(C=C4O)O[C@@H](C5)C(=C)C)O)C
The molecule is an extended flavonoid that is the 2S*-diastereomer of nigrasin E. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is an extended flavonoid, an organic heteropentacyclic compound and a polyphenol.
SMILES: COC1=C2C(=CC(=C1N3C[C@@H]4CCCN[C@@H]4C3)F)C(=O)C(=CN2C5CC5)C(=O)O
The molecule is a quinolone that consists of 4-oxo-1,4-dihydroquinoline-3-carboxylic acid bearing a cyclopropyl substituent at position 1, a fluoro substitiuent at position 6, a (4aS,7aS)-octahydro-6H-pyrrolo[3,4-b]pyridin-6-yl group at position 7 and a methoxy substituent at position 8. A member of the fluoroquinolone class of antibacterial agents. It has a role as an antibacterial drug. It is a quinolinemonocarboxylic acid, a quinolone, a member of cyclopropanes, a pyrrolidinopiperidine, an aromatic ether, a quinolone antibiotic and a fluoroquinolone antibiotic. It is a conjugate base of a moxifloxacinium(1+).
SMILES: C1=CC(=CC=C1CC(C(=O)O)[NH3+])O
The molecule is an alpha-amino-acid cation that is the conjugate acid of tyrosine, arising from protonation of the amino group. It is a conjugate acid of a tyrosine.
SMILES: CN1CCC2=CC(=C(C3=C2[C@@H]1CC4=CC(=C(C=C43)OC)OC)OC)OC
The molecule is an aporphine alkaloid that is (S)-1,2,9,10-tetrahydroxy-6-methyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinoline in which the four phenolic hydrogens have been replaced by methyl groups. It has a role as a platelet aggregation inhibitor, a NF-kappaB inhibitor, an antitussive, an antibacterial agent, a muscle relaxant, an antineoplastic agent, a plant metabolite and a rat metabolite. It is an aporphine alkaloid, a polyether, an organic heterotetracyclic compound and a tertiary amino compound. It is a conjugate base of a (S)-glaucine(1+).
SMILES: CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O[C@H]6C[C@@H]([C@@H]([C@@H](O6)C)O[C@H]7CCC(=O)[C@@H](O7)C)O)[NH+](C)C)O
The molecule is an anthracycline cation that is the conjugate acid of aclacinomycin A, obtained by protonation of the tertiary amino group. It is a conjugate acid of an aclacinomycin A and an aclacinomycin A zwitterion.
SMILES: COC1=C(C(=CC=C1)OC)OC
The molecule is a methoxybenzene that is benzene substituted by methoxy groups at positions 1, 2 and 3 respectively. It has a role as a plant metabolite.
SMILES: C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.O=[Mo+2]=O
The molecule is a molybdopterin dinucleotide in which the other nucleobase is guanine and the coordinated molybdenum species is MoO2. It is a molybdopterin dinucleotide and a Mo-molybdopterin cofactor. It is a conjugate acid of a Mo(VI)-molybdopterin guanine dinucleotide(2-).
SMILES: CNC(=O)CC[C@@H](C(=O)[O-])[NH3+]
The molecule is the amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of N(5)-methyl-L-glutamine; major species at pH 7.3. It is a tautomer of a N(5)-methyl-L-glutamine.
SMILES: C1=CC(=CC=C1/C=C/C2=C(C(=CC(=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O
The molecule is a stilbenoid that is trans-stilbene which has been substituted by hydroxy groups at positions 2, 3, 5, and 4', and in which the hydroxy group at positon 2 has then been converted to the corresponding the beta-D-glucoside. It has a role as an antioxidant, a cyclooxygenase 2 inhibitor, an anti-inflammatory agent, a cardioprotective agent, a platelet aggregation inhibitor and an apoptosis inhibitor. It is a stilbenoid, a beta-D-glucoside and a member of resorcinols.
SMILES: C[C@]12C[C@@H]([C@]3([C@H]([C@@H]1C[C@@H]4[C@]2(OC(O4)(C)C)C(=O)CO)CCC5=CC(=O)C=C[C@@]53C)F)O
The molecule is a synthetic glucocorticoid that is the 16,17-acetonide of triamcinolone. Used to treat various skin infections. It has a role as an anti-inflammatory drug and an anti-allergic agent. It is an 11beta-hydroxy steroid, a 20-oxo steroid, a 21-hydroxy steroid, a 3-oxo-Delta(4) steroid, a glucocorticoid, a cyclic ketal, a fluorinated steroid and a primary alpha-hydroxy ketone. It derives from a triamcinolone. It derives from a hydride of a pregnane.
SMILES: CC(=O)NCCC[C@@H](CC(=O)O)N
The molecule is a 6-acetamido-3-aminohexanoic acid in which the chiral centre at position 3 has S-configuration. It has a role as a bacterial metabolite. It is a tautomer of a (S)-6-acetamido-3-aminohexanoic acid zwitterion.
SMILES: C1=CC(=C[C@H]([C@@H]1O)O)C(=O)[O-]
The molecule is a hydroxy monocarboxylic acid anion that is the conjugate base of (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a (3R,4R)-3,4-dihydroxycyclohexa-1,5-diene-1-carboxylic acid.
SMILES: CCC1=C(C2=NC1=CC3=C(C4=C([C@@H](C(=C5[C@H]([C@@H](C(=CC6=NC(=C2)C(=C6C)C=C)N5)C)CCC(=O)[O-])C4=N3)C(=O)[O-])O)C)C
The molecule is dianion of 13(2)-carboxypyropheophorbide a arising from deprotonation of both carboxylic acid functions. It is a conjugate base of a 13(2)-carboxypyropheophorbide a.
SMILES: CCCCCCCCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid that is C20 sphinganine bearing an additional 4R-hydroxy substituent. It derives from a C20 sphinganine. It is a conjugate base of a C20 phytosphingosine(1+).
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O
The molecule is a 2,3-trans-enoyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontaheptaenoyl-CoA.
SMILES: CC1=C(C(=C(C(=C1Cl)[O-])C(=O)C2=C(C=C(C=C2OC)O)C(=O)OC)[O-])Cl
The molecule is a phenolate anion obtained by deprotonation of the two phenolic hydroxy groups at positions 2 and 6 of dihydrogeodin. It is the major species at pH 7.3. It is a conjugate base of a dihydrogeodin.
SMILES: CCC(C)C(=O)C(=O)[O-]
The molecule is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-methyl-2-oxovaleric acid, arising from deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It derives from a valerate. It is a conjugate base of a 3-methyl-2-oxovaleric acid.
SMILES: CC1C2=NC(=CC3=C(C(=C([N-]3)C=C4C(=C(C(=N4)C=C5C(=C(C(=C2)[N-]5)C)C)C)CCC(=O)[O-])CCC(=O)[O-])C)C1(C)C.[Fe]
The molecule is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of iron methylchlorin. Major species at pH 7.3. It is a conjugate base of an iron methylchlorin.
SMILES: CC(=O)C1=CC(=CC=C1)C(=O)N
The molecule is a methyl ketone that is benzamide in which one of the meta hydrogens has been replaced by an acetyl group. It is a bacterial secondary metabolite from actinomycete strain WA23-4-4 isolated from the intestinal tract of Periplaneta americana (American cockroach), it shows significant antifungal activity against Candida albicans ATCC 10231 and Aspergillus niger ATCC 16404 but is less active against Trichophyton rubrum ATCC 60836 and Aspergillus fumigatus ATCC 96918. It has a role as an antifungal agent and a bacterial metabolite. It is a member of benzamides, a primary carboxamide, an aromatic ketone and a methyl ketone.
SMILES: CC(C)C1(C(=O)NC(=N1)C2=NC3=CC=CC=C3C=C2C(=O)O)C
The molecule is a quinolinemonocarboxylic acid that is quinoline-3-carboxylic acid which is substituted by a 4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl group at position 2. It is a quinolinemonocarboxylic acid, an imidazolone and a monocarboxylic acid.
SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)(C(Cl)(Cl)Cl)O)Cl
The molecule is a tertiary alcohol that is DDT in which the benzylic hydrogen has been replaced by a hydroxy group. It is an organochlorine acaricide, a member of monochlorobenzenes and a tertiary alcohol. It derives from a DDT.
SMILES: CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@@]([C@]3(CCC(=O)O)O)(C)O)CCC(=O)O.[Fe]
The molecule is a metallochlorin that is ferroheme b which is trans-dihydroxylated at positions 5 and 6. It is a dicarboxylic acid, a diol, a ferroheme, a metallochlorin and a tertiary alcohol. It derives from a ferroheme b. It is a conjugate acid of a heme d trans-diol(2-).
SMILES: C(CCNC(=O)CN)C[C@@H](C(=O)O)N
The molecule is a L-lysine derivative with a glycyl group at the N(6)-position. It is a L-lysine derivative and a non-proteinogenic L-alpha-amino acid.
SMILES: CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
The molecule is a member of the class of coumarins that is 4-methylumbelliferone in which the hydroxyl hydrogen is replaced by a butyryl group. It has a role as a chromogenic compound. It is a member of coumarins and a butyrate ester. It derives from a 4-methylumbelliferone.
SMILES: CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC(=O)C4=CC=CC=C4N)O
The molecule is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has a role as a bacterial metabolite. It is a conjugate acid of a 2-aminobenzoylacetyl-CoA(4-).
SMILES: C1=CC(=CC(=C1)O)C(CC(=O)O)O
The molecule is a dihydroxy monocarboxylic acid that is 3-hydroxypropanoic acid substituted by a 3-hydroxyphenyl group at position 3. It has a role as a human urinary metabolite. It is a member of phenols and a dihydroxy monocarboxylic acid. It derives from a 3-hydroxypropionic acid.
SMILES: [Na+].[Br-]
The molecule is an inorganic sodium salt having bromide as the counterion. It is a bromide salt and an inorganic sodium salt.
SMILES: CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCCCCCC(=O)O
The molecule is a very long-chain omega-3 fatty acid that is hexatriacontanoic acid having six double bonds located at positions 18, 21, 24, 27, 30 and 33 (the 18Z,21Z,24Z,27Z,30Z,33Z-isomer). It is an omega-3 fatty acid and a hexatriacontahexaenoic acid. It is a conjugate acid of a (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriacontahexaenoate.
SMILES: C1C/C(=C/C(=O)C(=O)[O-])/C=C[C@@H]1O
The molecule is a 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is a conjugate base of a 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid.
SMILES: CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O
The molecule is a glycodihydroceramide that is a sphinganine derivative having a D-glucosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
SMILES: CC(C)CCCCCCCCCC[C@H]([C@H]([C@H](CO)N)O)O
The molecule is a sphingoid that is 4-hydroxyhexadecasphinganine substituted at position 15 by a methyl group. It is a sphingoid, an amino alcohol and a triol. It is a conjugate base of a 4-hydroxy-15-methylhexadecasphinganine(1+).
SMILES: COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N
The molecule is a member of the class of quinazolines that is quinazoline which is substituted at positions 2, 5 and 8 by 2-amino-1H-benzimidazol-1-yl, benzylnitrilo and methoxy groups, respectively. It is a ATP-competetive inhibitor of AAA ATPase p97, also known as valosin-containing protein (VCP). It has a role as an antineoplastic agent. It is a member of quinazolines, a member of benzimidazoles, a secondary amino compound, an aromatic amine, an aromatic ether and a primary amino compound.
SMILES: C([C@H](C(=O)O)N)S
The molecule is an optically active form of cysteine having D-configuration. It is a cysteine and a D-alpha-amino acid. It is a conjugate base of a D-cysteinium. It is a conjugate acid of a D-cysteinate(1-). It is an enantiomer of a L-cysteine. It is a tautomer of a D-cysteine zwitterion.
SMILES: C[C@@H]1C2=C(CN1)C=C(C=C2)C3=C(C4=C(C=C3)C(=O)C(=CN4C5CC5)C(=O)O)OC(F)F
The molecule is a quinolinemonocarboxylic acid that is 1,4-dihydroquinoline-3-carboxylic acid that is substituted by a cyclopropyl group at position 1, an oxo group at position 4, a (1R)-1-methyl-2,3-dihydro-1H-isoindol-5-yl group at position 7, and a difluoromethoxy group at position 8. It has a role as an antibacterial drug and a non-steroidal anti-inflammatory drug. It is a quinolone antibiotic, a quinolinemonocarboxylic acid, an organofluorine compound, a member of cyclopropanes, an aromatic ether and a member of isoindoles.
SMILES: C(C(=O)CO)C(=O)C(=O)O
The molecule is an oxo monocarboxylic acid that is acetylpyruvic acid in which one of the hydrogens of the methyl group is replaced by a hydroxy group. It is a hydroxy monocarboxylic acid, an oxo monocarboxylic acid and a beta-diketone. It derives from an acetylpyruvic acid. It is a conjugate acid of a 5-hydroxy-2,4-dioxopentanoate.
SMILES: C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O
The molecule is a pentacyclic triterpenoid that is asiatic acid substituted by a hydroxy group at position 19. It has been isolated from the leaves of Rosa laevigata. It has a role as an anti-inflammatory agent and a plant metabolite. It is a pentacyclic triterpenoid, a hydroxy monocarboxylic acid and a tetrol. It derives from an asiatic acid. It derives from a hydride of an ursane.
SMILES: C[C@@H](C(=O)N[C@@H](CCSC)C(=O)O)NC(=O)[C@H](CCSC)N
The molecule is a tripeptide composed of L-methionine, L-alanine, and L-methionine joined in sequence by peptide linkages. It derives from a L-alanine and a L-methionine.
SMILES: C[C@@H](C1=CC=CC=C1)O
The molecule is the (S)-enantiomer of 1-phenylethanol. It has a role as a mouse metabolite. It is an enantiomer of a (R)-1-phenylethanol.
SMILES: CCC(C)CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O
The molecule is a methyl-branched fatty acid that is octacosanoic acid (montanic acid) substituted by a methyl group at position 26. It is a branched-chain saturated fatty acid, a methyl-branched fatty acid and an ultra-long-chain fatty acid. It derives from an octacosanoic acid.
SMILES: C[C@]12CCC/C(=C\\C=C/3\\C[C@H](C[C@@H](C3=C)O)O)/[C@@H]1CC[C@@H]2[C@H](CCCC(C)(C)O)CC#CC(C(F)(F)F)(C(F)(F)F)O
The molecule is a hydroxycalciol that is a synthetic fluorinated and deuterated analogue of vitamin D3 which exhibits vitamin D receptor superagonist and anti-cancer activity. It has a role as a vitamin D receptor agonist and an antineoplastic agent. It is a member of D3 vitamins, a deuterated compound, a hydroxycalciol, an organofluorine compound and a tetrol.
SMILES: C1=CC(=NC(=C1)Cl)C(Cl)(Cl)Cl
The molecule is a chloropyridine that is 2-chloropyridine which is substituted by a trichloromethyl group at position 6. It is a nitrification inhibitor that is co-applied with nitrogen fertilizer in agroecosystems. It has a role as a nitrification inhibitor, an antibacterial agent and an agrochemical.
SMILES: CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)O
The molecule is a 1-(alk-1Z-enyl)-sn-glycero-3-phospho-(N-acyl)ethanolamine(1-) obtained by deprotonation of the phosphate OH group of 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine; major species at pH 7.3. It is a conjugate base of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine.
SMILES: CC(=O)NC1=CC=C(C=C1)O
The molecule is a member of the class of phenols that is 4-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. It has a role as a cyclooxygenase 2 inhibitor, a cyclooxygenase 1 inhibitor, a non-narcotic analgesic, an antipyretic, a non-steroidal anti-inflammatory drug, a cyclooxygenase 3 inhibitor, a xenobiotic, an environmental contaminant, a human blood serum metabolite and a hepatotoxic agent. It is a member of phenols and a member of acetamides. It derives from a 4-aminophenol.
SMILES: C1=CC=NC(=C1)C2=NC(=C(N=N2)C3=CC=C(C=C3)S(=O)(=O)[O-])C4=CC=C(C=C4)S(=O)(=O)[O-]
The molecule is an organosulfonate oxoanion obtained by deprotonation of the sulfo groups of 4,4'-[3-(pyridin-2-yl)-1,2,4-triazine-5,6-diyl]dibenzenesulfonic acid. It is a conjugate base of a ferrozine free acid.
SMILES: C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C3N5C=CN=C5NC4=O)O)OP(=O)(O1)O
The molecule is a nucleoside 3',5'-cyclic monophosphate analogue having imidazo[2,1-b]purin-4-one as the modified nucleobase. It is a nucleoside monophosphate analogue and an imidazopurine. It derives from a 3',5'-cyclic GMP.
SMILES: CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)C(=O)NCCO)I
The molecule is an organoiodine compound that is 2,4,6-triiodobenzoic acid substituted by an acetylamino group at position 3 and a (2-hydroxyethyl)carbamoyl group at position 5. It is used as a contrast medium. It has a role as a xenobiotic, an environmental contaminant and a radioopaque medium. It is a dicarboxylic acid monoamide, a member of acetamides, an organoiodine compound and a member of benzoic acids.
SMILES: C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
The molecule is a pentahydroxyflavone having the five hydroxy groups placed at the 3-, 3'-, 4'-, 5- and 7-positions. It is one of the most abundant flavonoids in edible vegetables, fruit and wine. It has a role as an antibacterial agent, an antioxidant, a protein kinase inhibitor, an antineoplastic agent, an EC 1.10.99.2 [ribosyldihydronicotinamide dehydrogenase (quinone)] inhibitor, a plant metabolite, a phytoestrogen, a radical scavenger, a chelator and an Aurora kinase inhibitor. It is a pentahydroxyflavone and a 7-hydroxyflavonol. It is a conjugate acid of a quercetin-7-olate.