mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCNCC(O)COc1ccccc1C(=O)CCc1ccccc1</smiles> is an aromatic ketone that is 3-(propylamino)propane-1,2-diol in which the hydrogen of the primary hydroxy group is replaced by a 2-(3-phenylpropanoyl)phenyl group. It is a class 1C antiarrhythmic drug with local anesthetic effects, and is used as the hydrochloride salt in the management of supraventricular and ventricular arrhythmias. It has the role of anti-arrhythmia drug. It is also related to or classified as secondary alcohol . It is also related to or classified as secondary amino compound, aromatic ketone.
The molecule <smiles>C[C@@]12CC[C@@H]([C@H]1CC[C@H]3[C@]2(CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)[C@@]5(CC[C@H](O5)C(C)(C)O)C</smiles> is a tetracyclic triterpenoid isolated from Aglaia foveolata and Aglaia abbreviata. It has a role as a plant metabolite. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a tertiary alcohol and a member of oxolanes. It derives from a hydride of a dammarane.
The molecule <smiles>CN(C)c1ccc(cc1)C(c1ccccc1)=C1C=CC(C=C1)=[N+](C)C</smiles> is an iminium ion obtained by dimethylation of the imino group of 4-{[4-(dimethylamino)phenyl](phenyl)methylene}cyclohexa-2,5-dien-1-imine. Used in the form of its chloride salt as a green-coloured dye. It has the role of antibacterial drug. It has the role of fluorochrome. It has the role of antifungal drug. It is also related to or classified as iminium ion.
The molecule <smiles>O=C1C=C2C3=CC[C@H]4CC5=C([C@@]4([C@]3(CC[C@]2(O)O[C@@H]1C(O)(C)C)C)C)NC=6C=CC=CC56</smiles> is 7-hydroxypaxilline-13-ene. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC\C=C\C=C(/OC)C(O)C(C)CC(OC)\C=C\C=C\C1OC(=O)C=CC1OC</smiles> is Pterocidin. It has the role of metabolite. It is also related to or classified as aliphatic alcohol .
The molecule <smiles>[H][C@]12[C@H](C[C@H](O)C=C1C=C[C@H](C)[C@@H]2CC[C@@H](O)C[C@@H](O)CC(O)=O)OC(=O)[C@@H](C)CC</smiles> is A carboxylic ester resulting from the formal condensation of (S)-2-methylbutyric acid with the hydroxy group adjacent to the ring junction of (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. Derived from microbial transformation of mevastatin, pravastatin is a reversible inhibitor of 3-hydroxy-3-methylglutaryl-coenzyme A (HMG-CoA). The sodium salt is used for lowering cholesterol and preventing cardiovascular disease. It is one of the lower potency statins, but has the advantage of fewer side effects compared with lovastatin and simvastatin. It has the role of metabolite. It has the role of xenobiotic. It has the role of anticholesteremic drug. It has the role of environmental contaminant. Its functional parent is (S)-2-methylbutyric acid. Its functional parent is (3R,5R)-7-[(1S,2S,6S,8S,8aR)-6,8-dihydroxy-2-methyl-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid. It is a conjugate acid of pravastatin(1-). It is also related to or classified as carboxylic ester . It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy monocarboxylic acid, carbobicyclic compound, 3-hydroxy carboxylic acid, statin (semi-synthetic).
The molecule <smiles>CCN(CC1=CC(=CC=C1)S(=O)(=O)O)C2=CC=C(C=C2)C(=C3C=CC(=[N+](CC)CC4=CC(=CC=C4)S(=O)(=O)O)C=C3)C5=CC=CC=C5</smiles> is an iminium ion that is the free acid form of Guinee green B. It is a conjugate acid of a Guinee green B(1-).
The molecule <smiles>C(OC(/C=C\C1=CC=C(C=C1)O)=O)[C@@H]2[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O2)OC=3C(C4=CC(=C(O)C=C4)O)=[O+]C5=C(C3)C(=CC(O)=C5)O</smiles> is an anthocyanin cation that is cyanidin substituted at position 3 by a 6-O-(Z-4 coumaryl)-beta-D-glucosyl residue. Its functional parent is cis-4-coumaric acid. Its functional parent is cyanidin cation. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as anthocyanin cation . It is also related to or classified as polyphenol, cinnamate ester, monosaccharide derivative.
The molecule <smiles>[H][C@@]1(CC[C@@H](C)c2c1cc(C)c1ncoc21)[C@@H](C)CCC=C(C)C</smiles> is seco-Pseudopteroxazole. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@@H](CSC)CN2CCC</smiles> is A diamine that is ergoline in which the beta-hydrogen at position 8 is replaced by a (methylthio)methyl group and the hydrogen attached to the piperidine nitrogen (position 6) is replaced by a propyl group. A dopamine D2 receptor agonist which also has D1 and D2 agonist properties, it is used as the mesylate salt in the management of Parkinson's disease, although it was withdrawn from the U.S. and Canadian markets in 2007 due to an increased risk of cardiac valve dysfunction. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as diamine .  It is also related to or classified as methyl sulfide . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>CC1=CC=CC=C1/C(=N\\NC2=NC(=CC(=N2)C)C)/C</smiles> is a member of the class of pyrimidines that is 2-hydrazino-4,6-dimethylpyrimidine in which the two amino hydrogens are replaced by a 1-(2-methylphenyl)ethylidene group. It is used for the control of fungal diseases in rice. It has a role as an antifungal agrochemical. It is a member of toluenes, a hydrazone and a pyrimidine fungicide.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(O)=O)O2</smiles> is A molybdopterin that is the O-phospho derivative of [(5aR,8R,9aR)-2-amino-4-oxo-6,7-disulfanyl-3,5,5a,8,9a,10-hexahydro-4H-pyrano[3,2-g]pteridin-8-yl]methanol. It is a conjugate acid of molybdopterin(3-). It is also related to or classified as molybdopterins.
The molecule <smiles>[H][C@]12CC[C@H](C)c3c1c([C@@H](C[C@@H]2C)C=C(C)C)c(C)c1ncoc31</smiles> is Pseudopteroxazole. It has the role of metabolite. It is also related to or classified as tetralins.
The molecule <smiles>Nc1nc(=O)c2c(CCc3ccc(cc3)C(=O)N[C@@H](CCC(O)=O)C(O)=O)c[nH]c2[nH]1</smiles> is an N-acylglutamic acid in which the N-acyl group is specified as 4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl. Inhibits thymidylate synthase (TS), 421 dihydrofolate reductase (DHFR), and glycinamide ribonucleotide formyltransferase (GARFT). It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It has the role of EC 2.1.1.45 (thymidylate synthase) inhibitor. It has the role of EC 2.1.2.2 (phosphoribosylglycinamide formyltransferase) inhibitor. It is a conjugate acid of pemetrexed(2-). It is also related to or classified as N-acyl-L-glutamic acid, pyrrolopyrimidine.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC/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</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,9Z,12Z,15Z,18Z)-tetracosapentaenoyl-CoA(4-).
The molecule <smiles>OC(=O)c1c(O)cccc1O</smiles> is A dihydroxybenzoic acid having the two hydroxy groups at the C-2 and C-6 positions. It has the role of metabolite. It is a conjugate acid of 2,6-dihydroxybenzoate. It is also related to or classified as dihydroxybenzoic acid, monocarboxylic acid.
The molecule <smiles>[H][C@]12OC(=O)[C@]3(O)C(=O)C(=C[C@]13CCC1C2=CCCC1(C)C)C(C)C</smiles> is Przewalskin B. It has the role of metabolite. It is also related to or classified as naphthofuran.
The molecule <smiles>[Na+].[Na+].Oc1ccc(cc1C([O-])=O)N=Nc1ccc(O)c(c1)C([O-])=O</smiles> is an organic sodium salt that is the disodium salt of 3,3'-azobis(6-hydroxybenzoic acid) (olsalazine). Effective in the treatment of inflammatory bowel disease and ulcerative colitis. Mechanism of action unknown, but appears to be topical. It has the role of non-steroidal anti-inflammatory drug. It has the role of prodrug. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]([C@H]1[C@H]2CC(=C(N2C1=O)C(=O)O)S/C=C/NC(=O)C)OS(=O)(=O)O</smiles> is a member of the class of carbapenems that is (5R,6R)-3-{[(E)-2-aminoethenyl]sulfanyl}-6-[(1S)-1-hydroxyethyl]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid in which the free hydroxy and amino groups are carrying sulfo and acetyl substituents respectively. It has a role as a bacterial metabolite. It is a member of acetamides, an organosulfonic acid and a member of carbapenems.
The molecule <smiles>C1CCN(CC1)CC[C@](C2CCCC2)(C3=CC=CC=C3)O.Cl</smiles> is the hydrochloride salt of (S)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (S)-cycrimine. It is an enantiomer of a (R)-cycrimine hydrochloride.
The molecule <smiles>C=1(C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)COC(/C=C\C3=CC=C(O)C(=C3)O)=O)=CC4=C([O+]1)C=C(O)C=C4O)C5=CC(=C(O)C(=C5)OC)OC</smiles> is an anthocyanin cation that is malvidin substituted at position 3 by a 6-O-(Z-caffeoyl)-beta-D-glucosyl residue. Its functional parent is cis-caffeic acid. Its functional parent is malvidin. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as anthocyanin cation . It is also related to or classified as polyphenol, aromatic ether, cinnamate ester, monosaccharide derivative.
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)C[C@@H](OC(C)=O)[C@@]1([H])[C@@]2(C)[C@@H](C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)OC(C)=O)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin E. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>COc1nc(N)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is A purine nucleoside in which O-methylguanine is attached to arabinofuranose via a beta-N(9)-glycosidic bond. Inhibits DNA synthesis and causes cell death; a prodrug of 9-beta-D-arabinofuranosylguanine (ara-G). It has the role of antineoplastic agent. It has the role of prodrug. It has the role of DNA synthesis inhibitor. Its functional parent is guanine. Its functional parent is 9-beta-D-arabinofuranosylguanine. It is also related to or classified as purine nucleoside, beta-D-arabinoside, monosaccharide derivative.
The molecule <smiles>CC(=O)OCOC(=O)CN(CC1=CC2=C(C=C1OC(=O)C)OC3=C(C24C5=CC=CC=C5C(=O)O4)C=C(C(=C3)OC(=O)C)CN(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C</smiles> is an organic heteropentacyclic compound that is calcein in which all four carboxy group hydrogens have been substituted by (acetyloxy)methoxy groups and the hyrodgens of the two hydroxy groups have been substituted by acetyl groups. It is a a non-fluorescent probe cleaved to a fluorescent probe by non-specific intracellular esterases. It has a role as a fluorochrome. It is an acetate ester, an organic heteropentacyclic compound, a gamma-lactone, an oxaspiro compound, a member of 2-benzofurans and a xanthene dye. It derives from a calcein.
The molecule <smiles>[O-]C(=O)CCS</smiles> is A fatty acid anion 3:0 that is the conjugate base of 3-mercaptopropanoic acid. It has the role of algal metabolite. It is also related to or classified as fatty acid anion 3:0 .
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin D. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>[H][C@@]12CCCN[C@]1([H])CN(C2)c1c(F)cc2c(c1OC)n(cc(C(O)=O)c2=O)C1CC1</smiles> 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 the role of antibacterial drug. It is also related to or classified as quinolone, quinolinemonocarboxylic acid, aromatic ether, cyclopropanes, pyrrolidinopiperidine, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>C[N+](C)(C)CCO</smiles> is a choline that is the parent compound of the cholines class, consisting of ethanolamine having three methyl substituents attached to the amino function. It has a role as a neurotransmitter, a nutrient, a human metabolite, a plant metabolite, a Daphnia magna metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite, a mouse metabolite and an allergen.
The molecule <smiles>CSc1ncnc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is A thiopurine that is inosine in which the aromatic hydroxy group is replaced by a methylsulfanediyl group. It is also related to or classified as purine ribonucleoside . It is also related to or classified as thiopurine.
The molecule <smiles>COC1=C(C=C(C=C1)[C@H](C=C)C2=CC(=C(C=C2O)OC)O)O</smiles> is a member of the class of hydroquinones that is benzene-1,4-diol substituted by a methoxy group at position 5 and a prop-en-1-yl group at position 2 which in turn is substituted by a 3-hydroxy-4-methoxyphenyl group at position 1. It has been isolated from Pterocarpus santalinus. It has a role as a metabolite and a plant metabolite. It is an aromatic ether and a member of hydroquinones.
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)OCC</smiles> is Protoxylocarpin C. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CC(C)c1nnc(C)n1[C@H]1C[C@@H]2CC[C@H](C1)N2CC[C@H](NC(=O)C1CCC(F)(F)CC1)c1ccccc1</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has the role of antiviral drug. It has the role of HIV fusion inhibitor. It has the role of chemokine receptor 5 antagonist. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as organofluorine compound . It is also related to or classified as triazoles, azabicycloalkane.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2C(C(C3=C(C=C(C=C3O2)O)O)O)O</smiles> is a flavanol that is 3,4-dihydro-2H-chromene which is substituted at positions 3, 4, 5, and 7 by hydroxy groups, and at position 2 by a 3,4,5-trihydroxyphenyl group. It is a hydroxyflavan, a member of catechols, a glycol, a member of resorcinols, a secondary alcohol and a polyphenol.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C([S-])[C@@H](COP([O-])([O-])=O)O2</smiles> is the trianion of molybdopterin obtained by deprotonation of the phosphate and 7-SH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(=O)\C=C/c1ccc(O)c(O)c1</smiles> is the cis-isomer of caffeic acid. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of cis-caffeate. It is also related to or classified as caffeic acid .
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin B. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>CC(=O)NC[C@H]1CN(C(=O)O1)c1ccc(N2CCOCC2)c(F)c1</smiles> is an organofluorine compound that consists of 1,3-oxazolidin-2-one bearing an N-3-fluoro-4-(morpholin-4-yl)phenyl group as well as an acetamidomethyl group at position 5. A synthetic antibacterial agent that inhibits bacterial protein synthesis by binding to a site on 23S ribosomal RNA of the 50S subunit and prevents further formation of a functional 70S initiation complex. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as acetamides, morpholines, oxazolidinone.
The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)OC</smiles> is a gibberellin ester that is the methyl ester of gibberellin A34. It is a gibberellin ester, a lactone and a methyl ester. It derives from a gibberellin A1 methyl ester.
The molecule <smiles>S1C(C(C)(C)C)=CC=2N=CN=C(N/N=C/C3=CC=C(OC)C=C3)C12</smiles> is 4-methoxybenzaldehyde n-[6-(tert-butyl)thieno[3,2-d]pyrimidin-4-yl]hydrazone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]1(C[C@]([H])([C@H](OCC)O1)[C@]1([H])CC=C2[C@@]1(C)CC[C@@]1([H])[C@@]2(C)[C@H](O)C[C@@]2([H])C(C)(C)C(=O)C=C[C@]12C)[C@@H](O)C(C)(C)O</smiles> is Protoxylocarpin A. It has the role of metabolite. It is also related to or classified as limonoid.
The molecule <smiles>[H][C@]12C[C@H](NC(=O)C[C@H](O)C(C)(C)C(=O)[C@H](C)[C@@H](O)[C@@H](C)CCC[C@@]1(C)O2)C(\C)=C\c1csc(C)n1</smiles> is A macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has the role of antineoplastic agent. It has the role of microtubule-destabilising agent. It is also related to or classified as lactam . It is also related to or classified as epoxide .  It is also related to or classified as macrocycle . It is also related to or classified as 1,3-thiazoles, beta-hydroxy ketone.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is a hexacosahexaenoate that is the conjugate base of (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z,23Z)-hexacosahexaenoic acid.
The molecule <smiles>C1=CC=C(C=C1)C2=NOC(=N2)C3=CC=CS3</smiles> is a 1,2,4-oxadizole in which the hydrogens at positions 3 and 5 have been replaced by phenyl and thiophen-2-yl groups, respectively. It is used as a broad spectrum nematicidal seed treatment. It has a role as a nematicide and an agrochemical. It is a member of thiophenes and a 1,2,4-oxadiazole.
The molecule <smiles>[H][C@@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> is Propolis neoflavonoid 2. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>COc1c(O)cc2oc3cc(O)c4CCC(C)(C)Oc4c3c(=O)c2c1CC=C(C)C</smiles> is an  organic heterotetracyclic compound that is 3,4-dihydro-2H,12H-pyrano[2,3-a]xanthen-12-one substituted by hydroxy groups at positions 5 and 9, a methoxy group at position 10, two methyl groups at position 2, a prenyl group at position 11 and an oxo group at position 12. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as cyclic ether, organic heterotetracyclic compound, cyclic ketone.
The molecule <smiles>C(CC(C(=O)O)N)CP(=O)(O)O</smiles> is the 5-phosphono derivative of 2-aminopentanoic acid; acts as an N-methyl-D-aspartate receptor antagonist. It has a role as a NMDA receptor antagonist. It derives from a phosphonic acid and a 2-aminopentanoic acid.
The molecule <smiles>[H][C@]1(C[C@@H](O)C=CC1=O)C(C=C)c1ccccc1</smiles> is Propolis neoflavonoid 1. It has the role of metabolite. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(O)=O.CCNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1</smiles> is an acetate salt obtained by combining the nonapeptide leuprolide with acetic acid. A long lasting GnRH analog, LH-Rh agonist. It is a synthetic nonapeptide analogue of gonadotropin-releasing hormone, and is used as a subcutaneous hydrogel implant for the treatment of prostate cancer and for the suppression of gonadal sex hormone production in children with central precocious puberty. It has the role of antineoplastic agent. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as acetate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC2=CC=C(C=C2)C(F)(F)F)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 4-O-{3-[4-(trifluoromethyl)phenyl]propyl}-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. It derives from an alpha-D-galactose.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a glucotriose consisting of D-glucopyranose, alpha-D-glucopyranose and beta-D-glucopyranose residues joined in sequence by two (1->4) glycosidic bonds. The configuration of the anomeric centre at the non-reducing terminus is not specified. It is a partially-defined glycan and a glucotriose.
The molecule <smiles>[H][C@@]1(O[C@]23[C@H](C[C@]4(O)C[C@]56OC(=O)[C@H](O)[C@@]5([H])OC(C)(C)[C@]6([H])CC[C@@]4([H])[C@@]2(C)[C@@H](O)C[C@]3([H])[C@@H]1C)OC(C)=O)[C@@]1([H])OC(=O)[C@@]2(C)O[C@@]12[H]</smiles> is Propindilactone L. It has the role of metabolite. It is also related to or classified as terpene lactone.
The molecule <smiles>OC(=O)CCCCNC1(CCCCC1)c1ccccc1</smiles> is A fatty acid derivative consisting of valeric acid substituted at C-5 with an N-(1-phenylcyclohexyl)amino group. It has the role of metabolite. Its functional parent is valeric acid. It is also related to or classified as secondary amino compound, fatty acid derivative.
The molecule <smiles>CC1=C(N2C=CC=CC2=C1OC)C(=O)C3=CC(=C(C=C3)N)C(=O)[O-]</smiles> is an aminobenzoate that is the conjugate base of 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid, obtained by deprotonation of the carboxy group. It is a conjugate base of a 2-amino-5-[(1-methoxy-2-methylindolizin-3-yl)carbonyl]benzoic acid.
The molecule <smiles>CCCC[C@H](O)\C=C\C=C\C(=O)CCCCCCCC(O)=O</smiles> is Porrigenic acid. It is also related to or classified as hydroxy fatty acid, octadecanoid, oxo fatty acid.
The molecule <smiles>CN(CCCCC(O)=O)c1ccc(cc1)\C=C\c1ccc(cc1)C#N</smiles> is A tertiary amino compound in which nitrogen is substituted by a methyl group, a 5-carboxypentyl group and a 4-[2-(4-cyanophenyl)vinyl]phenyl group. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a sphingomyelin d18:1 in whihc the acyl group specified is nonadecanoyl. It has a role as a mouse metabolite. It derives from a nonadecanoic acid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)O)O)C(=O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide consisting of alpha-KDN, beta-D-galactose and N-acetyl-D-glucosamine residues linked sequentially (2->3) and (1->4), with an alpha-L-fucose residue linked (1->3) to the N-acetyl-D-glucosamine at the reducing end. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>[H][C@]12CCC3=C4[C@]([H])(CC3)[C@@H](C[C@]43[C@@]1(CO)C=C[C@]1([H])[C@H](C)CN(C2)[C@]31O)C(=O)OC</smiles> is Pordamacrine B, (rel)-. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.