mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCC[C@@H]1CC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C(C)C)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2CC[C@H](O)[C@H]2C(=O)N[C@@H]([C@H](O)CC(N)=O)C(=O)NCC(=O)N[C@H]([C@@H](C)O)C(=O)N[C@@H](CCCN)C(=O)O1</smiles> is A 40-membered macrocyclic cyclodepsipeptide that consists of a 3-hydroxypalmitoyl moiety linked to a peptide sequence of 12 amino acids and cyclised head-to-tail. It is isolated from an unidentified Fungus and exhibits antifungal activity. It has the role of antifungal agent. Its functional parent is 3-hydroxypalmitic acid. It is also related to or classified as phenols . It is also related to or classified as cyclodepsipeptide .  It is also related to or classified as macrocycle . It is also related to or classified as pyrrolidines.
The molecule <smiles>C[C@@H]1C(=O)N(C[C@H]2[C@@H](CC[C@H](O2)CCOC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38620. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)OCC(COC(=O)CCCCCCCCC)OC(=O)CCCCCCCCC</smiles> is a triglyceride obtained by formal acylation of the three hydroxy groups of glycerol by capric (decanoic) acid. It is a triglyceride and a decanoate ester.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C=O)[C@@]4([H])[C@H](O)C[C@]5(C)[C@H](CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside that is 3,5,11,14-tetrahydroxy-19-oxocard-20(22)-enolide glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl group. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as steroid aldehyde, hydroxy steroid, cardenolide glycoside, steroid lactone.
The molecule <smiles>C1=CC(OC1=O)(CC(=O)O)S(=O)(=O)O</smiles> is an organosulfonic acid that consists of 5-oxo-2-furylacetic acid bearing a sulfo group at position 2. It has a role as a mouse metabolite. It is an organosulfonic acid and a 5-oxo-2-furylacetic acid.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G3, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin G3.
The molecule <smiles>[H][C@]1(CCC(C)=CC1)[C@@](C)(O)CCC=C(C)C</smiles> is A sesquiterpenoid that is bisabolane having double bonds at positions 2 and 9 as well as a hydroxy substituent at position 7. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CC1=C(C=CC(=C1O)O)[N+](=O)[O-]</smiles> is a nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6. It is a member of catechols and a nitrotoluene.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(CO)[C@@]4([H])[C@H](O)C[C@]5(C)[C@]([H])(CC[C@]5(O)[C@]4([H])CC[C@]3(O)C2)C2=CC(=O)OC2)O[C@H](C)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A cardenolide glycoside that is sarmentologenin glycosylated at position 3 by a beta-allosyl-(1->4)-beta-6-deoxyallosyl moiety. Isolated from Elaeodendron alluaudianum, it exhibits antiproliferative activity against human ovarian cancer and human histiocytic lymphoma cell lines. It has the role of metabolite. Its functional parent is sarmentologenin. It is also related to or classified as hydroxy steroid, cardenolide glycoside, steroid lactone.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(=C)C=C)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is a labdane diterpenoid, a tertiary alcohol, an olefinic compound and a carbobicyclic compound.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)([O-])[O-])NC(=O)CCCCC)O</smiles> is a ceramide 1-phosphate(2-) in which the ceramide N-acyl group is specified as hexanoyl; major species at pH 7.3. It is a conjugate base of a N-hexanoylsphingosine 1-phosphate.
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(=O)C3CCCCC3</smiles> is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@@](CC[C@@]5([C@@]4(CC=C3C2)O)O)(C(=O)C)O)C)OC(=O)/C=C(\\C)/C(C)C)C)OC)O</smiles> is a steroid glycoside that is 3,8,12,14,17-pentahydroxypregn-5-en-20-one esterified at position 12 by (2E)-3,4-dimethylpent-2-enoic acid and glycosylated at the 3beta-hydroxy group by beta-cymaropyranose (the 3beta,12beta,14beta,17alpha stereoisomer). It is isolated from the roots of Cynanchum auriculatum and displays antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a methyl ketone, a deoxy hexoside, a tertiary alcohol, an enoate ester, a steroid saponin and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>COc1cc(CCC(C)=O)ccc1O</smiles> is A methyl ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at positions 3 and 4 by methoxy and hydroxy groups respectively. The major pungent component in ginger. It has the role of antioxidant. It has the role of flavouring agent. It has the role of fragrance. It has the role of antiemetic. It has the role of radiation protective agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite.  It is also related to or classified as phenols . It is also related to or classified as monomethoxybenzene, methyl ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(OCC[C@H](OC)[C@@H]1O)O[C@@H]1C=C2CC[C@]3([H])[C@]([H])(CC(=O)[C@]4(C)[C@H](CC[C@]34O)C3=CC(=O)OC3)[C@@]2(C)C[C@H]1O</smiles> is A cardenolide glycoside that is carda-4,20(22)-dienolide substituted by hydroxy groups at positions 2 and 14, an oxo group at position 12 and a (4-deoxy-3-O-methyl-alpha-L-erythro-pentopyranosyl)oxy moiety at position 3 (the 2alpha,3beta stereoisomer). Isolated from from wood of Elaeodendron tangenala, it exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as cardenolide glycoside, monosaccharide derivative.
The molecule <smiles>CC/C=C\\C[C@H]([C@H](C=CC=CC=CC/C=C\\C/C=C\\CCC(=O)O)SC[C@@H](C(=O)NCC(=O)O)N)O</smiles> is a docosanoid that is 17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoic acid in which a cysteinylglycinyl group is attached at position 16S via a sulfide linkage. An intermediate of specialized proresolving mediators It has a role as a human xenobiotic metabolite and a specialised pro-resolving mediator. It is a docosanoid, an organic sulfide, a secondary alcohol, a dipeptide and a dicarboxylic acid. It is a conjugate acid of a 16(S)-glycinylcystein-S-yl-17(R)-hydroxy-(4Z,7Z,10,12,14,19Z)-docosahexaenoate(1-).
The molecule <smiles>C([C@H](C(=O)[O-])N)[S-]</smiles> is the D-enantiomer of cysteinate(2-). It has a role as a fundamental metabolite. It is a conjugate base of a D-cysteinate(1-). It is an enantiomer of a L-cysteinate(2-).
The molecule <smiles>CCN1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7R,8S)-7-(4-bromophenyl)-4-ethyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9S,10R)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)CCc1ccc(O)cc1</smiles> is A ketone that is 4-phenylbutan-2-one in which the phenyl ring is substituted at position 4 by a hydroxy group. It is found in a variety of fruits including raspberries, blackberries and cranberries, and is used in perfumery and cosmetics. It has the role of metabolite. It has the role of androgen antagonist. It has the role of flavouring agent. It has the role of fragrance. It has the role of hepatoprotective agent. It has the role of cosmetic. It is also related to or classified as phenols . It is also related to or classified as methyl ketone.
The molecule <smiles>CCOP(=S)(OCC)OC1=CC=C(C=C1)S(=O)C</smiles> is an organic thiophosphate, a sulfoxide and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an agrochemical, an avicide and a nematicide. It derives from a 4-(methylsulfinyl)phenol.
The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])O[C@H](C)C[C@@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as steroid lactone, cyclic ether, organic heterohexacyclic compound.
The molecule <smiles>CC1=CC(=C(C(=C1)C)C(=O)O)C</smiles> is a trimethylbenzoic acid in which the three methyl substituents are located at positions 2, 4 and 6. It derives from a benzoic acid. It is a conjugate acid of a 2,4,6-trimethylbenzoate.
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is an oxonium betaine obtained by deprotonation of the 5 position of delfinidin 3-O-beta-D-glucoside. It is the major microspecies at pH 7.3. It is a conjugate base of a delphinidin 3-O-beta-D-glucoside.
The molecule <smiles>[H][C@]12CC(C)=C3CC[C@]3(C)[C@@]1([H])CC(C)(C)C2</smiles> is A tricyclic sesquiterpene that is 2,4,4a,5,6,7,7a,7b-octahydro-1H-cyclobuta[e]indene bearing four methyl substituents at positions 3, 6, 6 and 7b. It has the role of fungal metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>OC[C@H]1O[C@H](O[C@@H]2[C@H](O)C(O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-linked D-glucopyranosyl-(1->3)-D-mannopyranose compound with undefined stereochemistry at the reducing end. It is also related to or classified as D-glucopyranosyl-(1->3)-D-mannopyranose .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=CC(=C(C(=C3C2=O)O)O)S(=O)(=O)[O-].[Na+]</smiles> is an organic sodium salt having 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate as the counterion. It is commonly used to stain embryo skeletons in cleared whole mounts, usually of small mammals. It has a role as a histological dye. It is an organic sodium salt and an organosulfonate salt. It contains a 3,4-dihydroxy-9,10-dioxo-9,10-dihydroanthracene-2-sulfonate.
The molecule <smiles>C(COP(=O)(O)O)C(C(=O)O)N</smiles> is an O-phosphoamino acid in which the amino acid specified is homoserine. It is a homoserine derivative and an O-phosphoamino acid.
The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as steroid lactone, cyclic ether, organic heterohexacyclic compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)NCC(=O)[O-])O</smiles> is an N-acylglycinate that is the conjugate base of N-feruloylglycine; major species at pH 7.3. It is a conjugate base of a N-feruloylglycine.
The molecule <smiles>C1=CC(=C(C=C1Br)Br)OC2=C(C(=C(C=C2O)Br)Br)Br</smiles> is an organobromine compound that is 3,4,5-tribromophenol substituted at position 2 by a 2,4-dibromophenoxy group. Isolated from the marine sponge Dysidea, it exhibits calcium channel modulatory activity. It has a role as a metabolite and a calcium channel modulator. It is a member of phenols, an organobromine compound and an aromatic ether.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the heptasaccharide [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](CO)[C@H]3OP(O)(=O)O[C@@H]23)c(=O)n1</smiles> is A 2',3'-cyclic pyrimidine nucleotide in which cytidine is the parent nucleoside. It has the role of Mycoplasma genitalium metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2',3'-cyclic CMP(1-). It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide.
The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H]([C@H](C[C@]43O)OC(C)=O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as acetate ester . It is also related to or classified as butenolide . It is also related to or classified as steroid lactone, cyclic ether, organic heterohexacyclic compound.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CO)/C)/C)/C)C</smiles> is a diterpenoid that is hexadeca-2,6,10,14-tetraene substituted by methyl groups at positions 3, 7, 11 and 15 and a hydroxy group at position 1. It has a role as a plant metabolite, a volatile oil component and an antileishmanial agent. It is a diterpenoid and a polyprenol.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)NC(=O)C)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O)O)O</smiles> is a branched amino oligosaccharide (dodecasaccharide) comprising two beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl disaccharide units linked (1->2) and (1->6) to the alpha-D-mannosyl residue of an alpha-D-mannosyl-(1->6)-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosamine branched pentasaccharide, to the beta-D-mannosyl residue of which is also linked (1->3) a beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl linear trisaccharide unit. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1C(N(C(C(C(C([H])([H])[H])(C([H])([H])[H])[H])([H])[H])(C([H])([H])[H])[H])[H])=C(C(=O)C(N(C2=C(C(=C(C(=C2[H])[H])[H])[H])[H])[H])=C1[H])[H]</smiles> is 6PPD-quinone is an oxidation product of 6PPD (referenced in the Wikipedia article above), an additive intended to prevent damage to tire rubber from ozone. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H+].[Cl-].[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@@H](N(C)C)[C@]1([H])C2)N(C)C</smiles> is minocycline hydrochloride. It has the role of geroprotector. It is also related to or classified as hydrochloride.
The molecule <smiles>[H][C@@]12C[C@@]3(C)C(CC[C@]4([H])[C@]3([H])CC[C@]3(C)[C@H](CC[C@]43O)C3=CC(=O)OC3)=C[C@@]1([H])O[C@]1([H])OCC[C@H](OC)[C@]1(O)O2</smiles> is A steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol .  It is also related to or classified as lactol . It is also related to or classified as butenolide . It is also related to or classified as steroid lactone, cyclic ether, organic heterohexacyclic compound.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(/C(=C/O)/C(=N4)C=C5C(=C(C(=N5)C=C1N2)C(CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O)C)CCC(=O)O)C(=C3C)CCC(=O)O)C=C</smiles> is a cyclic tetrapyrrole that consists of porphyrin bearing several substituents including methyl, vinyl, formyl, hydroxy and hydroxyalkatrienyl. The parent of the class of cytoporphyrins. It is a conjugate acid of a cytoporphyrinate.
The molecule <smiles>C1=CC(=O)NC=C1C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is a conjugate base of a 6-hydroxynicotinic acid.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC(=CC=C4)F</smiles> is (6S,7S,8S)-4-[(3-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is A polyprenyl glycosyl phosphate consisting of the hexasaccharide [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac linked via a diphospho group to tritrans,heptacis-undecaprenol. It is a conjugate acid of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate(2-). It is also related to or classified as polyprenyl phospho oligosaccharide.
The molecule <smiles>[H+].Cc1ncc(n1CCO)[N+]([O-])=O</smiles> is an organic cation resulting from the addition of a proton to metronidazole. It is a conjugate acid of metronidazole. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)CC4=CC=CC=C4</smiles> is (6R,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-4-(1-oxo-2-phenylethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12O[C@@]1([H])[C@](O)(C=C(NC(=O)\C=C\C(C)CCCC)C2=O)\C=C\C=C\C=C\C(=O)NC1=C(O)CCC1=O</smiles> is an epoxide isolated from Streptomyces sp. E-1625. An inhibitor of interleukin-1beta converting enzyme (ICE), it acts as an anti-inflammatory agent and antibiotic. It has the role of antimicrobial agent. It has the role of anti-inflammatory agent. It has the role of EC 3.4.22.36 (caspase-1) inhibitor. It has the role of bacterial metabolite. It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as epoxide . It is also related to or classified as enol . It is also related to or classified as cyclic ketone.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)C[C@@H](C(=O)O)N)NC=O</smiles> is a N-formylkynurenine, a non-proteinogenic L-alpha-amino acid and a non-proteinogenic amino acid derivative. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It derives from a L-kynurenine. It is a tautomer of a N-formyl-L-kynurenine zwitterion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5[C@H](O[C@H]([C@@H]([C@H]5O)NC(=O)C)O[C@H]6[C@H]([C@H](O[C@H]([C@@H]6O)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)CO)CO)O)CO)CO)O)O</smiles> is a linear amino heptasaccharide comprising alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues connected via (2->3), (1->4), (1->3), (1->4), (1->3) and (1->4) linkages. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)NC5=C(C=CC(=C5)F)F</smiles> is (8R,9S,10R)-9-[4-(1-cyclohexenyl)phenyl]-N-(2,5-difluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@H](NC(C)=O)[C@@H](O[C@H]2O[C@H](CO)[C@H](O[C@H]3O[C@H](CO)[C@H](O[C@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O[C@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6NC(C)=O)[C@H](O)[C@H]5NC(C)=O)[C@H](O)[C@H]4NC(C)=O)[C@H](O)[C@H]3NC(C)=O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1NC(C)=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]4-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.