mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(C)(C)[C@@H](C(=O)N[C@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](CS(=O)(=O)O)C(=O)N[C@H]3[C@H](OC(=O)[C@H](NC(=O)[C@@H]4CCCN4C(=O)[C@H](NC(=O)[C@@H](N(C3=O)C)CCC(=O)N)C(C)C)CC(=O)O)C)NC(=O)[C@@H](C(C)(C)C)NC(=O)[C@@H]5CCCN5C(=O)C(C(C6=CC=C(C=C6)Br)O)NC(=O)[C@@H](C)NC=O</smiles> is a cyclodepsipeptide isolated from the marine sponge Sidonops microspinosa and has been shown to exhibit anti-HIV-1 activity. It has a role as a metabolite and an anti-HIV-1 agent. It is a cyclodepsipeptide and an organosulfonic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1CC(=O)[C@]34[C@@H]2[C@H]([C@H]5[C@]([C@@H]3C(=O)O5)(OC4)C)O)C)O</smiles> is a quassinoid isolated from Quassia indica and Samadera madagascariensis. It exhibits antimalarial and cytotoxic activities. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is a quassinoid, an organic heteropentacyclic compound, a cyclic ether, an enone, a bridged compound, a lactone, a secondary alcohol and a secondary alpha-hydroxy ketone.
The molecule <smiles>O[C@H]1[C@H](O)[C@@H](O)[C@@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A myo-inositol monophosphate in which the phosphate group is located at the 2-position. It is a conjugate acid of 1D-myo-inositol 2-phosphate(2-). It is also related to or classified as myo-inositol monophosphate.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)O[13CH3]</smiles> is a (13)C-modified compound that is methacetin which has (13)C as the predominant isotope of the methoxy carbon. In normal subjects, methacetin is rapidly metabolised in the liver, being dealkylated by hepatic CYP1A2 to give paracetamol (acetaminophen); the methyl of the methoxy group is eliminated as CO2. Administering methacetin-(methoxy-(13)C) to a patient enables the liver (cytochrome P-450 1A2) function to be determined quickly and precisely by measuring the (13)CO2 in the breath (e.g. by isotope-selective non-dispersive infrared spectrometry (NDIRS)). It has a role as an isotopic tracer and a diagnostic agent. It is a (13)C-modified compound, a member of acetamides and an aromatic ether.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)CO)CO)OS(=O)(=O)O)O</smiles> is an amino disaccharide consisting of 2-acetamido-2-deoxy-4-O-sulfo-beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose joined in sequence by a (1->4) glycosidic bond. It is an amino disaccharide, an oligosaccharide sulfate, a member of acetamides and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-galactosamine 4-sulfate and a N-acetyl-D-glucosamine.
The molecule <smiles>COC(=O)c1cc(O[C@@H]2O[C@H](CO[C@@H]3OC[C@](O)(CO)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)ccc1O</smiles> is Saccharumoside C. It has the role of metabolite. It is also related to or classified as glycoside .
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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C1=CC(=C(C(=C1)Cl)NC2=C(C=C(C=C2)O)CC(=O)O)Cl</smiles> is a monocarboxylic acid that is the 5-hydroxylated metabolite of diclofenac. It has a role as a drug metabolite and an allergen. It is a dichlorobenzene, a monocarboxylic acid, a member of phenols and a secondary amino compound. It derives from a diclofenac.
The molecule <smiles>CCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 17 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>COC1=C(CC=C(C)C)C(=C(O)C=C1O)C1=COC2=CC(O)=CC=C2C1=O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone with additional hydroxy groups at positions 4' and 6', a methoxy group at position 3' and a prenyl group at position 2'. A characteristic estrogen-like isoflavonoid produced in Pueraria candollei var. mirifica (Leguminosae), which has long been used as a folk medicine for rejuvenation in Thailand. It has the role of phytoestrogen. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CC)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(=O)CC)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Pr-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC1=C(C(=C(C=C1)Cl)NC2=CC=CC=C2C(=O)O)Cl</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is replaced by a 2,6-dichloro-3-methylphenyl group. A non-steroidal anti-inflammatory drug, it is used as the sodium salt for the treatment of dysmenorrhoea (painful periods), osteoarthritis and rheumatoid arthritis. It has a role as a non-steroidal anti-inflammatory drug, an antirheumatic drug, an antineoplastic agent, an anticonvulsant, an analgesic, an antipyretic, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is an aminobenzoic acid, a secondary amino compound and an organochlorine compound. It is a conjugate acid of a meclofenamic acid(1-).
The molecule <smiles>C[C@H]1[C@H]2CN3C=CC4=C5C=CC=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC</smiles> is an indole alkaloid that is 18-oxayohimban dehydrogenated at positions 3, 4, 5, 6, 16 and 17 and substituted by a methyl group at the 19alpha position and by a methoxycarbonyl group at position 16. It is an indole alkaloid, a member of quinolizines, a carboxylic ester, an iminium betaine and a zwitterion. It is a conjugate base of a serpentine(1+). It derives from a hydride of a 18-oxayohimban.
The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Saccharumoside B. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)OC(=O)C)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C</smiles> is A tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2,4-di-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC1=C[C@H]2[C@H]3[C@](C3(C)C)(C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1O)O)OC(=O)C(C)C(C)C)C)C)OC(=O)CCCCCCCCCCC</smiles> is a tetracyclic diterpenoid that is 13-hydroxyingenol in which the hydroxy groups at positions 3, 13 and 20 are esterified by 2,3-dimethylbutyric acid, lauric acid and palmitic acid. Isolated from the roots of Euphorbia kansui, it exhibits anti-cancerous activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclic terpene ketone, a tetracyclic diterpenoid, a fatty acid ester and a dodecanoate ester. It derives from an ingenol, a dodecanoic acid, a hexadecanoic acid and a 2,3-dimethylbutyric acid.
The molecule <smiles>CN1CCSC1=CC=C2C(=O)N(C(=S)S2)CC(=O)O</smiles> is 2-[5-[2-(3-methyl-2-thiazolidinylidene)ethylidene]-4-oxo-2-sulfanylidene-3-thiazolidinyl]acetic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@H](OC2=CC(=CC(=C2C1=O)O)O)C3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COC(=O)/C=C/C5=CC=C(C=C5)O)O)O)O</smiles> is a flavanone glycoside that is (S)-naringenin attached to a 6-O-[(2E)-3-(4-hydroxyphenyl)prop-2-enoyl]-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Leucas urticifolia, it acts as a cholinesterase inhibitor. It has a role as a metabolite and an EC 3.1.1.8 (cholinesterase) inhibitor. It is a flavanone glycoside, a cinnamate ester, a dihydroxyflavanone, a beta-D-glucoside and a (2S)-flavan-4-one. It derives from a (S)-naringenin and a trans-4-coumaric acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O[C@@]6(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O6)[C@H](O)[C@H](O)CO)C(O)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)O[C@@H]2[C@@H](O)[C@H](O)O[C@H](CO)[C@@H]2O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A ten-membered branched glucosamine oligosaccharide consisting of two alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->4)-[beta-D-Glc-(1->6)]-beta-D-GlcNAc-(1->3)-beta-D-Gal units connected via a beta-(1->4) linkage from the galactose to the glucose. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC1CNC(=O)\C=C(/O)\C=C\C(\C)=C\C=C\C(O)C(O)C(O)C(=O)\C=C/C=C/C(/C)=C/C=C/C=C/1</smiles> is A polyene macrocyclic lactam with formula C28H35NO6. It was isolated from an actinomycete, Streptomyces sp. and displays antifungal activity against amphotericin B-resistant Candida albicans. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as lactam .   It is also related to or classified as enol . It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as polyene antibiotic, tetrol, azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-]</smiles> is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has a role as an EC 2.1.1.6 (catechol O-methyltransferase) inhibitor and an antiparkinson drug. It is a member of benzophenones, a member of 2-nitrophenols and a member of catechols.
The molecule <smiles>COc1cc(ccc1O)C(=O)OC[C@H]1O[C@@H](Oc2ccc(cc2OC)[C@@H]2Oc3c(OC)cc(CCCO)cc3[C@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is Saccharumoside A. It has the role of metabolite. It is also related to or classified as tannin.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an amino disaccharide consisting of beta-D-glucopyranose and 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by a (1->4) glycosidic bond. It is a member of acetamides, an amino disaccharide and a glycosylglucose derivative. It derives from a beta-D-glucose and a N-acetyl-beta-D-glucosamine.
The molecule <smiles>C1=CN(C(=S)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a 2-thiocytidine 5'-monophosphate that results from the removal of two protons from the phosphate group; major species at pH 7.3.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide consisting of N-acetyl-beta-D-glucosamine having two alpha-L-fucosyl residues at the 3- and 6-positions as well as an N-acetyl-beta-D-glucosaminyl residue at the 4-position. It has the role of carbohydrate allergen. Its functional parent is alpha-L-Fucp-(1->3)-[alpha-L-Fucp-(1->6)]-beta-D-GlcpNAc. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CC3=CNC4=CC=CC=C43)NC(=O)CN</smiles> is an N-(2-naphthyl)carboxamide obtained by formal condensation of the carboxy group of glycyl-L-tryptophan with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a N-(2-naphthyl)carboxamide and a dipeptide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-beta-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is a glucosamine oligosaccharide, an amino trisaccharide and a member of acetamides.
The molecule <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as formate ester, eunicellin diterpenoid, oxacycle.
The molecule <smiles>CCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])OC(=O)CCCCC</smiles> is 1,2-diacyl-sn-glycero-3-phosphoethanolamine zwitterion in which the acyl groups at positions 1 and 2 are specified as heptanoyl and hexanoyl respectively. It derives from a hexanoate and a heptanoate. It is a tautomer of a 1-heptanoyl-2-hexanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is an O-acyl carbohydrate that is beta-D-glucose bearing a 4-coumaroyl substituent at position 1. It derives from a trans-4-coumaric acid.
The molecule <smiles>[C@@H]1([C@H](C([C@H]([C@@H](C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O</smiles> is a 1D-myo-inositol bis(diphosphate) tetrakisphosphate having the two diphospho groups located at positions 1 and 5. It derives from a myo-inositol. It is a conjugate acid of a 1,5-bis(diphospho)-1D-myo-inositol 2,3,4,6-tetrakisphosphate(13-).
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino trisaccharide consisting of N-acetyl-beta-D-glucosamine having alpha-L-fucosyl and N-acetyl-beta-D-glucosaminyl residues attached at positions 3 and 4 respectively. It has the role of carbohydrate allergen. It is also related to or classified as amino trisaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent. It has the role of coral metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as eunicellin diterpenoid, oxacycle.
The molecule <smiles>CC(C)(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is an hydroxy-alkylglucosinolate that is isobutylglucosinolate which has been hydroxylated at the 2-position of the isobutyl chain. It derives from an isobutylglucosinolate. It is a conjugate base of a glucoconringiin.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@@H](C)CO)C)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CCC(=O)N)C(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion resulting from the deprotonation of the carboxy group of N-oleoyl-L-glutamine. The major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion, a N-(fatty acyl)-L-alpha-amino acid anion and a N-(fatty acyl)-L-glutamine(1-). It is a conjugate base of a N-oleoyl-L-glutamine.
The molecule <smiles>C[C@@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> is A UDP-amino sugar having 2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose as the amino sugar component. It is a conjugate acid of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose(2-). It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as UDP-amino sugar.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@](C)(OC(C)=O)[C@@H]2O[C@H](C[C@]1(C)O)[C@@H]1[C@H]2[C@@H](C(C)C)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@]11CO1</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent. It has the role of coral metabolite. Its functional parent is tetradecanoic acid. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle .  It is also related to or classified as tetradecanoate ester . It is also related to or classified as eunicellin diterpenoid, oxacycle.
The molecule <smiles>CC(=O)[N-]S(=O)(=O)C1=CC=C(C=C1)N.O.[Na+]</smiles> is an organic sodium salt that is the monohydrate form of sulfacetamide sodium. It has a role as an antimicrobial agent, an antiinfective agent and an EC 2.5.1.15 (dihydropteroate synthase) inhibitor. It is an organic sodium salt and a hydrate. It contains a member of sulfacetamide sodium anhydrous.
The molecule <smiles>CC1=C(C(=O)C2=C(C1=O)C(=CC(=C2)O)O)OC</smiles> is a member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is replaced by a methyl group. It has a role as a bacterial metabolite. It is a member of phenols, an enol ether and a hydroxy-1,4-naphthoquinone. It derives from a flaviolin. It is a conjugate acid of a 2-O,3-dimethylflaviolin-7-olate.
The molecule <smiles>C1=CC=C2C(=C1)C=CC=C2C(=O)OC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a naphthoate ester obtained by formal condensation of the carboxy group of 1-naphthoic acid with the phenolic hydroxy group of 4-nitrophenol. It derives from a 4-nitrophenol.
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](NC(C)=O)[C@H](O)C1=O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained via deprotonation of the diphosphate OH groups of UDP-2-acetamido-2,6-dideoxy-beta-L-lyxo-hex-4-ulose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of oleic acid with stearyl alcohol. It derives from an oleic acid and an octadecan-1-ol.
The molecule <smiles>CC(C)[C@@H]1[C@H]2[C@H]3O[C@H](C[C@](C)(O)[C@H](CC[C@@]3(C)OC(C)=O)OC(C)=O)[C@H]2[C@]2(CO2)[C@@H](OC(C)=O)[C@H]1OC(C)=O</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as eunicellin diterpenoid, oxacycle.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)[O-])O.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the 3-hydroxy group of ferulic acid by a sodium ion. It has a role as a plant metabolite, an antioxidant, a MALDI matrix material, an anti-inflammatory agent, an apoptosis inhibitor and a cardioprotective agent. It contains a ferulate.
The molecule <smiles>CCCCCC/C=C/CCCC(=O)[O-]</smiles> is a dodecenoate that is the conjugate base of 5-dodecenoic acid. It has a role as a human metabolite. It is a conjugate base of a 5-dodecenoic acid.
The molecule <smiles>OC[C@H]1O[C@H](OC[C@H]2O[C@@H](O)[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A branched tetrasaccharide consisting of beta-D-mannose having two alpha-D-mannosyl residues attached at the 3- and 6-positions as well as a beta-D-xylosyl residue at the 2-position. It has the role of carbohydrate allergen. It is also related to or classified as tetrasaccharide .
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-[(3S,9R,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]-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>CC(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(CO2)[C@@H]2[C@H]3CC(=C)[C@@H](O)CC[C@@](C)(OC(C)=O)[C@H](O3)[C@H]12</smiles> is an eunicellin diterpenoid isolated from the soft coral Klyxum molle. It has the role of anti-inflammatory agent. It has the role of coral metabolite. It is also related to or classified as epoxide . It is also related to or classified as acetate ester . It is also related to or classified as macrocycle . It is also related to or classified as eunicellin diterpenoid, oxacycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C1=CC=C(C=C1)CC2CCCC2=O)C(=O)[O-]</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of loxoprofen, obtained by deprotonation of the carboxy group. It is a conjugate base of a loxoprofen.