mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1(C)=C(CC=C)C(CC1OC([C@@H]2[C@H](C2(C)C)C=C(C)C)=O)=O</smiles> is A partly enantiopure variant of allethrin consisting of a mixture of two allethrin isomers (1R,trans;1R and 1R,trans;1S) in an approximate ratio of 1:1. Widely registered mosquito adulticide and spatial repellent. Bioallethrin is a synthetic pyrethroid used as a pesticide against household pest insects such as mosquitoes, houseflies and cockroaches. It is also related to or classified as allethrin .
The molecule <smiles>CCCN(CCC)CCC1=C2CC(=O)NC2=CC=C1</smiles> is a member of indolones and a tertiary amine. It has a role as a dopamine agonist, an antiparkinson drug, a central nervous system drug and an antidyskinesia agent.
The molecule <smiles>[C@]12(N(C(=C(CS1)COC)C(=O)O)C([C@H]2NC(=O)/C(=N\O)/C3=CSC(=N3)N)=O)[H]</smiles> is A cephalosporin compound having methoxymethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(hydroxyimino)acetyl]amino side-groups; a third-generation cephalosporin antibiotic. It has the role of antibacterial drug. It is also related to or classified as cephalosporin .
The molecule <smiles>CC(=O)O.C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@H]3CC4=CC=CC=C4CN3C(=O)[C@H](CO)NC(=O)[C@H](CC5=CC=CS5)NC(=O)CNC(=O)[C@@H]6C[C@H](CN6C(=O)[C@@H]7CCCN7C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)N)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N</smiles> is an acetate salt obtained by combining icatibant with acetic acid. Used for the treatment of acute attacks of hereditary angioedema in adult patients. It has a role as a beta-adrenergic antagonist, a bradykinin receptor antagonist and a peptidomimetic. It contains an icatibant.
The molecule <smiles>C/C(=C\CC=1C(=CC(=C(CC(=O)O)C1OC)O)O)/COS(O)(=O)=O</smiles> is 2-{4,6-dihydroxy-2-methoxy-3-[3-methyl-4-(sulfooxy)but-2-en-1-yl]phenyl}acetic acid.  It is also related to or classified as phenols . It is also related to or classified as phenylacetic acids.
The molecule <smiles>[H][C@@]12Cc3ccccc3C[N+]1(C)CCc1ccccc21</smiles> is A quaternary ammonium ion resulting from the methylation of the nitrogen atom of alpha-berbine. Its functional parent is alpha-berbine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>O1C2=C(C(OC)=C(OC)C(O)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is 7-Hydroxy-3',4',5,6,8-pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>S(OC=1C(=O)C=2C(OC1C3=CC(O)=C(O)C=C3)=CC(O[C@@H]4OCC(O)[C@H](O)C4O)=CC2O)(O)(=O)=O</smiles> is quercetin 3-sulfate-7-alpha-arabinopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)O)(CCCC2(C)C)C</smiles> is a diterpenyl phosphate that is the 15-O-diphospho derivative of peregrinol. It is a diterpenyl phosphate, a labdane diterpenoid and a tertiary alcohol. It derives from a peregrinol. It is a conjugate acid of a peregrinol diphosphate(3-).
The molecule <smiles>C[C@@H]1CC[C@H](CC11CO1)C(C)=C</smiles> is A spirocyclic epoxide arising from epoxidation of (1R,4R)-4-isopropenyl-1-methyl-2-methylidenecyclohexane. It is also related to or classified as epoxide . It is also related to or classified as spiro compound.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)=C(O)C(OC)=C(OC)C2</smiles> is Artemetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@]2(C[C@]3([C@]4([C@](C[C@H](OC(=O)C)[C@@]3([C@@](C2)(C1=O)[H])[H])(C(O[C@@H](C4)C=5C=COC5)=O)[H])C)[H])[H]</smiles> is 8-Epidiosbulbin E acetate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(OC)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Demethylnobiletin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(N[C@@H](C)C(=O)NCC(O)=O)CC[C@H](N)C(O)=O</smiles> is A tripeptide composed of L-glutamic acid, L-alanine, and glycine residues joined in sequence by peptide linkages. It has the role of mammalian metabolite. Its functional parent is glycine. Its functional parent is L-glutamic acid. Its functional parent is L-alanine. It is also related to or classified as tripeptide .
The molecule <smiles>S([C@H]1N(C(=O)/C(=C\C2=CC=C(OCC=C(C)C)C=C2)/N(C1=O)C)C)C</smiles> is Fusaperazine F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1=C(C=CC(=C1OS(O)(=O)=O)O)C=2OC3=C(C(C2O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)=O)C(=CC(=C3)O)O</smiles> is quercetin 3-glucoside-3'-sulfate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)NC[C@@H](C)OP(=O)(O)O)/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is an O-phosphocorrinoid that is cobinamide phosphate having a 5'-adenosyl group attached to the central cobalt atom. It has a role as an Escherichia coli metabolite. It is an O-phosphocorrinoid and a member of adenosines. It derives from a cobinamide. It is a conjugate acid of an adenosylcobinamide phosphate(1-).
The molecule <smiles>Nc1cc(O)cc(c1)C([O-])=O</smiles> is A monohydroxybenzoate that is the conjugate base of 3-amino-5-hydroxybenzoic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as aminobenzoate, monohydroxybenzoate.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)CO</smiles> is (Z)-Resveratrol 4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC1C=2C(NC1)=CC(O)=C(O)C2</smiles> is A member of the class of indoles that is indoline with hydroxy substituents at positions 3,5 and 6.  It is also related to or classified as catechols . It is also related to or classified as indoles.
The molecule <smiles>C[C@@H]/1C[C@@H]2[C@@H]([C@@H]([C@H]([C@](C(=O)/C=C1)(C)O)OC(=O)CC(C)C)O)C(=C)C(=O)O2</smiles> is a germacranolide isolated from Neurolaena lobata and Austroeupatorium inulifolium and has been shown to exhibit antimalarial activity. It has a role as a metabolite and an antimalarial. It is an enone, a fatty acid ester, a germacranolide and a tertiary alpha-hydroxy ketone. It derives from an isovaleric acid.
The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O)O)O)O)O)C5=CC=C(C(=C5)OC)OC)OC)OC</smiles> is quercetin 5,7,3',4'-tetramethyl ether 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=CC(=C(C)C)C(=C4)CCC(=O)O)C)C</smiles> is a terpene lactone isolated from the stems and roots of Kadsura lancilimba and has been shown to exhibit anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a terpene lactone, a tricyclic triterpenoid, a delta-lactone and a monocarboxylic acid.
The molecule <smiles>[H][C@@](C)(CCC(O)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)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A cholestanoyl-CoA formed by thioester linkage between 3alpha,7alpha,24-trihydroxy-5beta-cholestanoic acid and coenzyme A. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is 3alpha,7alpha,24-trihydroxy-5beta-cholestan-26-oic acid. It is also related to or classified as cholestanoyl-CoA.
The molecule <smiles>O=C1NC(=O)N(C1(C)C)CO</smiles> is an imidazolidine-2,4-dione substituted by a hydroxymethyl group at position 1 and two methyl groups at position 5. It is approved by the FDA for use as an adjuvant in the bleaching of recycled paper and board used in food packaging, and is also a decomposition product of DMDM hydantoin, a preservative and antimicrobial agent used in cosmetics and personal care products. It has the role of antimicrobial agent.  It is also related to or classified as hemiaminal . It is also related to or classified as imidazolidine-2,4-dione.
The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)O)O[C@H]5[C@H](C([C@H](C(O5)C)O)O)O)O)O)O)O)C6=CC=C(C=C6)O)O)OC</smiles> is rhamnocitrin 3-rhamninoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O)CO)O)O</smiles> is an amino disaccharide that is D-glucopyranose in which the hydroxy group at position 3 has been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl derivative. It is an amino disaccharide, a glycosylglucose derivative and a member of acetamides. It derives from a D-glucopyranose and a N-acetyl-alpha-D-glucosamine.
The molecule <smiles>c1ccc2c(c1)c1ccccc1c1ccccc21</smiles> is an ortho-fused polycyclic arene consisting of four fused benzene rings. It is also related to or classified as ortho-fused polycyclic arene.
The molecule <smiles>O=C1C2=C(O)C=3O[C@H](C[C@@H](C3C(=C2C(=O)C=C1OC)O)OC)CC(=O)C</smiles> is 4-O-methyl erythrostominone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3S,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(C(O)C(O)C(O)C1CO)C2=C(C=C(O)C=C2O)/C=C/C3=CC=C(O)C=C3</smiles> is (E)-2-Glucosyl-3,4',5-trihydroxystilbene. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>OC(=O)CCCCCC(C(=O)O)N</smiles> is an alpha-amino acid that is octanedioic acid substituted by an amino group at position 2. It is also related to or classified as alpha-amino acid .
The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C(=C3C=CC(=[N+](CC)CC)C=C3O2)C4=C(C=C(C=C4)S(=O)(=O)NCCCCCC(=O)O)S(=O)(=O)[O-]</smiles> is a sulfonated xanthene dye of absorption wavelength 573 nm and emission wavelength 591 nm. It has a role as a fluorochrome.
The molecule <smiles>C=1(C=C(O)C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO)O)O)O)C4=CC=C(C=C4)O[C@@H]5O[C@H]([C@H](C(C5OC(=O)\C=C(\C)/C=C/[C@@]6([C@]7(CO[C@@]6(C[C@H](C7)O)C)C)O)O)O)CO)OC</smiles> is rhamnocitrin 3-glucoside-4'-(2''-dihydrophaseoylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of a 1-heptadecylglycerone 3-phosphate(2-).
The molecule <smiles>N[C@@H]1CC(=CC(=O)[C@H]1O)C(O)=O</smiles> is A gamma-amino acid that is shikimic acid in which the 3- and 5-hydroxy groups are replaced by oxo and amino groups respectively. Its functional parent is shikimic acid. It is also related to or classified as secondary alpha-hydroxy ketone .    It is also related to or classified as enone . It is also related to or classified as gamma-amino acid, 4-oxo monocarboxylic acid, 5-hydroxy monocarboxylic acid.
The molecule <smiles>CNCCC1=CC=C(C=C1)O</smiles> is a member of tyramines. It has a role as a mouse metabolite. It is a conjugate base of a N-methyltyraminium.
The molecule <smiles>N[C@@H]1C[C@@](O)(CC(=O)[C@H]1O)C(O)=O</smiles> is AminoDHQ. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(CN2CCOCC2)CN(N)C1=O</smiles> is A member of the class of oxazolidinones that is 3-amino-1,3-oxazolidin-2-one substituted by a morpholin-4-ylmethyl group at position 5. It is the metabolite of furaltadone,  a broad-spectrum antibacterial drug which was widely used as an additive in livestock and aquaculture feed. It has the role of xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It is also related to or classified as morpholines, oxazolidinone.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)([O-])OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C5N=C(NC6=O)N)O)O)O)N</smiles> is an adenosine and a guanosine connected by a 3'->5 phosphate linkage; major species at pH 7.3.; major species at pH 7.3. It is a member of adenosines and a member of guanosines.
The molecule <smiles>CC(=C)[C@@H]1CC=C(C)C2(CO2)C1</smiles> is A spirocyclic epoxide obtained by formal addition of a methylene group to the carbonyl moiety of 5-isopropenyl-2-methylcyclohex-2-en-3-one. It is also related to or classified as epoxide . It is also related to or classified as spiro compound.
The molecule <smiles>C=1(C=C(C2=C(C1)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)CO[C@H]4[C@H](C([C@H](C(O4)C)OC(=O)/C=C/C5=CC=C(C=C5)O)O[C@H]6[C@H](C([C@H](C(O6)C)O)O)O)O)O)O)O)C7=CC=C(C=C7)O)O)O</smiles> is kaempferol 3-rhamnosyl-(1->3)(4'''-p-coumarylrhamnosyl)(1->6)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)NC1[C@H](O[C@@H](C(C1O)O)CO)OP(=O)([O-])[O-]</smiles> is an N-acetyl-D-hexosamine 1-phosphate(2-) in which the anomeric centre has alpha-configuration. It is a conjugate base of a N-Acetyl-alpha-D-hexosamine 1-phosphate.
The molecule <smiles>[H][C@]1(C[C@H](CC[NH+]1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is A tertiary ammonium ion that is the conjugate acid of iptacopan resulting from the protonation of the piperidine nitrogen; Major species at pH 7.3. It is a conjugate acid of iptacopan. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>FC=1C(=C(OC2=CC=C(OC)C=C2)C=CC1)C#N</smiles> is an aromatic ether that is diphenyl ether substituted by a cyano group, fluoro group and a methoxy group at positions 1,2 and 4, respectively. Its functional parent is diphenyl ether. It is also related to or classified as nitrile .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC4=CC=CC=C43)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl[C@H]1C(O)=C(C(=N)[C@H]([C@@H]1O)O)C(=O)N</smiles> is 3-amino-2-carboxamine-6(R)-chloro-4(R),5(S)-dihydroxy-cyclohex-2-en-1-one. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)OC(C)=O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> is acacetin 7-O-[6''-O-glucosyl]-2''-O-(3'''-acetylrhamnosyl)glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=C(C(=O)NC(=O)C1=O)C2=C(NC(=O)C(=C2)[O-])[O-]</smiles> is an organic anion obtained by selective deprotonation of the hydroxy groups at positions 2 and 2' of nicotine blue; major species at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a nicotine blue.
The molecule <smiles>O=C(O)/C=C/C=C/C=C/C=C/[C@@H](O)C</smiles> is (2E, 4E, 6E, 8E)-10-hydroxyundeca-2,4,6,8-tetraenoic acid. It is also related to or classified as carbonyl compound.
The molecule <smiles>COC1=CC=CC=C1CNCCCCCCNCCCCCCCCNCCCCCCNCC2=CC=CC=C2OC</smiles> is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is a tetramine and an aromatic ether. It is a conjugate base of a methoctramine(4+).
The molecule <smiles>O(C1=C(C=CC(O)=C1)C(=O)C)S(O)(=O)=O</smiles> is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has the role of mouse metabolite.  It is also related to or classified as phenols . It is also related to or classified as acetophenones, aryl sulfate.
The molecule <smiles>CCCCCCCCCCCCCCCc1cc(C)c(C)c(O)c1O</smiles> is catechol substituted at positions 5 and 6 (3 and 4) with methyl groups and at position 6 (3) with a pentadecyl group. It has the role of allergen. It has the role of hapten. It is also related to or classified as catechols .
The molecule <smiles>C1(=C2C(=CC(=C1)O[C@H]3[C@H](C([C@@H](C(O3)CO)O)O)O[C@H]4[C@H](C([C@@H](C(O4)CO)O)O)O[C@H]5C([C@H]([C@H](C(O5)C)O)O)O)OC(=CC2=O)C6=CC=C(C=C6)OC)O</smiles> is acacetin 7-O-[2'''-O-rhamnosyl]-2''-O-glucosylglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1C[C@H]([C@@H]2O)O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of estriol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is a steroid glucosiduronic acid anion and a beta-D-glucosiduronate. It is a conjugate base of an estriol 3-O-(beta-D-glucuronide).
The molecule <smiles>CCN(CC)CC(=O)Nc1c(C)cccc1C</smiles> is the monocarboxylic acid amide resulting from the formal condensation of N,N-diethylglycine with 2,6-dimethylaniline. It has the role of xenobiotic. It has the role of local anaesthetic. It has the role of anti-arrhythmia drug. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is glycinamide.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as benzenes, tertiary amino compound.
The molecule <smiles>OC(=O)COc1cccc2ccccc12</smiles> is 1-naphthyloxyacetic acid. Its functional parent is 1-naphthol. It is also related to or classified as naphthyloxyacetic acid.
The molecule <smiles>C[C@@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is dianion of GDP-L-fucose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O=C(C1=C2C(NC=C2)=CC=C1)[H]</smiles> is A heteroarenecarbaldehyde that is indole in which the hydrogen at position 4 has been replaced by a formyl group. It has the role of algal metabolite. It is also related to or classified as indoles, heteroarenecarbaldehyde.
The molecule <smiles>[C@@H]([C@@H]([C@H](C(=O)[O-])O)O)([C@H](C(=O)[O-])O)O</smiles> is the L-enantiomer of altrarate(2-). It is a conjugate base of a L-altrarate(1-). It is an enantiomer of a D-altrarate(2-).
The molecule <smiles>N(CCCCCCNC(N(C(NCCCCCCN=C=O)=O)CCCCCCN=C=O)=O)=C=O</smiles> is A derivative of biuret having three 6-isocyanatohexyl groups at the 1-, 3- and 5-positions. Its functional parent is biuret. It is also related to or classified as triisocyanate.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=CC=C(C=C2)/C=C/C(=O)C3=C(O)C=C(O[C@@H]4OC([C@@H](O)[C@H](O)C4O)CO)C=C3)CO)[C@@H]5OCC(O)([C@@H]5O)CO</smiles> is isoliquiritigenin 4'-O-glucoside 4-O-apiofuranosyl-(1'''->2''')-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H](C(=O)[C@@](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)(C)F)C)O)(C)O</smiles> is an erythromycin derivative that is erythromycin A in which the hydrogen attached to the carbon at position 8 (alpha to the ketone carbonyl group) has been replaced by a fluorine. It has been used (generally as the corresponding monoethyl succinate ester) as an antibacterial drug. It has a role as an antibacterial drug. It is an erythromycin derivative, an organofluorine compound, a cyclic ketone and a semisynthetic derivative. It derives from an erythromycin A.
The molecule <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]7C=CC(=O)[C@@H](O7)C)O)[NH+](C)C)O</smiles> is a zwitterion obtained by transfer of a proton from the 5-hydroxy to the tertiary amino group of aclacinomycin Y. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of an aclacinomycin Y(1+). It is a tautomer of an aclacinomycin Y.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8S,9R,10R)-9-[4-[(3S)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC(=CC=C1O)OS(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of quinol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It has a role as a marine xenobiotic metabolite. It is a conjugate base of a quinol sulfate.
The molecule <smiles>CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3</smiles> is a tertiary amine in which the substituents on nitrogen are benzyl, phenyl and 3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl. It has a role as a vasodilator agent, an anti-arrhythmia drug, an antihypertensive agent and a calcium channel blocker. It is a tertiary amine and a member of pyrrolidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CNC(=O)O/N=C(/C(=O)N(C)C)\\SC</smiles> is a carbamate ester. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a carbamate insecticide, an acaricide, an antinematodal drug and an agrochemical. It derives from a methylcarbamic acid.