mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=C(C(=C1C(=O)O)NCCC(=O)N[C@@H](CCC(=O)N[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O)CO)O)O)C(=O)N[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O)CO)O)O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a dipeptide that consists of beta-alanyl-L-glutamine amide bearing a 2-carboxy-4,6-dinitrophenyl (DNCP) substituent at the amino terminus while the amides at the carboxy terminus and side-chain are substituted by beta-D-glucopyranos-2-yl groups. It is a dipeptide, a C-nitro compound, a N-acyl-beta-D-glucosamine and a member of benzoic acids.
The molecule <smiles>CC(CC1=C(C=C(C=C1Cl)Cl)Cl)N(C(=O)C2=CN(N=C2C(F)F)C)OC</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of N-methoxy-1-(2,4,6-trichlorophenyl)propan-2-amine. It is a trichlorobenzene, a monocarboxylic acid amide, an aromatic amide, a member of pyrazoles and an organofluorine compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 1-[(3S,9S,10R)-12-[(2S)-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]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)C2=C([C@]3([C@@H]4[C@@H](N4)CN3C2=C1[O-])OC)COC(=O)N)[O-]</smiles> is a phenolate anion obtained by removal of two protons from position C-8 and O-6 of 7-demethylmitomycin A. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 7-demethylmitomycin A(1-).
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[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)O)O)O</smiles> is a branched hexasaccharide consisting of alpha-D-Man at the reducing end having alpha-D-Gal-(1->6)-[alpha-D-Gal-(1->2)]-alpha-D-Gal and alpha-D-Man-(1->2)-alpha-D-Man groups attached at the 3- and 6-positions respectively.
The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C=C/C=C(/C(=O)[O-])\\C</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxy groups of crocetin. The major species at pH 7.3. It is a conjugate base of a crocetin.
The molecule <smiles>Oc1cc(Cl)c(c(Cl)c1Cl)-c1c(Cl)cc(Cl)cc1Cl</smiles> is 2,2'3,4',6,6'-Hexachloro-4-biphenylol.  It is also related to or classified as trichlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@@]3([H])C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@]1(O)C(=O)C(C(N)=O)=C(O)[C@H]2N(C)C</smiles> is A tetracycline used for treatment of infections caused by a variety of Gram positive and Gram negative microorganisms including Mycoplasma pneumoniae, Pasteurella pestis, Escherichia coli, Haemophilus influenzae (respiratory infections), and Diplococcus pneumoniae. It has the role of antimicrobial agent. It has the role of anti-inflammatory drug. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It has the role of bacterial metabolite. It is also related to or classified as tetracyclines.
The molecule <smiles>C(=O)([C@H](C)NC([C@@H](NC([H])=O)CCSC)=O)N[C@H](C(=O)[O-])CO</smiles> is A peptide anion obtained by deprotonation of the carboxy group of N-formyl-L-methionyl-L-alanyl-L-serine; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\C=C\\C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C\\CC(C)(C)O)\\C)\\C)/CCCC(C)(C)O</smiles> is a carotenol that is 3,4-didehydrolycopene carrying two hydroxy substituents at positions 1 and 1'. It has a role as a marine metabolite. It is a carotenol, a diol and a tertiary alcohol.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)O)CCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 13-hydroxyoctadecanoic acid. Its functional parent is 13-hydroxyoctadecanoic acid. Its functional parent is palmitoleic acid. It is a conjugate acid of 13-[(9Z)-hexadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a triacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as oleoyl while that at position 3 is specifed as stearoyl. It derives from an oleic acid and an octadecanoic acid.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC</smiles> is a trimethoxyflavone that is flavone substituted by hydroxy groups at C-5 and C-7 and methoxy groups at C-6, C-3' and C-4' respectively. Isolated from Citrus reticulata and Salvia tomentosa, it exhibits anti-inflammatory, anti-ulcer and antineoplastic activities. It has a role as an anti-ulcer drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antineoplastic agent, an anti-inflammatory agent and a metabolite. It is a trimethoxyflavone and a dihydroxyflavone.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)NC3=C(ON=C3C)C)N=N2)[C@H](C)CO</smiles> is 3-(3,5-dimethyl-4-isoxazolyl)-1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@@H](O)C(Cl)=C(Cl)C(Cl)=C1Cl</smiles> is A cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. Its functional parent is 1,2,3,4-tetrachlorobenzene. It is also related to or classified as cyclohexadienediol . It is also related to or classified as organochlorine compound .
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCCC(=O)[O-])CCCCC)=C\CCCCCC</smiles> is A mnocarboxylic acid anion that is the conjugate base of 13-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CC(=O)O)C(=O)CC(=O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is suberic acid which oxo groups replace the hydrogens at positions 3 and 5. It is an abnormal metabolite of the tyrosine metabolic pathway and a marker for type 1 tyrosinaemia. It has a role as a human metabolite. It is an alpha,omega-dicarboxylic acid and a beta-diketone.
The molecule <smiles>COC1=C(C=C(C(=C1)C/C=C\\CC2=CC(=C(C(=C2)O)Br)O)O)Br</smiles> is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has a role as a metabolite and an antineoplastic agent. It is a polyphenol, an organobromine compound and an aromatic ether.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C(OC)=C3)C(OC)=CC(OC)=C2OC</smiles> is Hibiscetin heptamethyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=CC=1C(=NN(C1)CC2=CC=CC=C2)C=3C=NC=CC3</smiles> is 1-Benzyl-3-pyridin-3-yl-1H-pyrazole-4-carbaldehyde. It has the role of anticoronaviral agent. It is also related to or classified as pyrazolopyridine.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC4=C(C=C3)OCCO4)[C@@H](C)CO</smiles> is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[(8R,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)O</smiles> is a steroid glucuronide anion that is the conjugate base of 2-hydroxyestrone 2-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, a beta-D-glucosiduronate and a monocarboxylic acid anion. It is a conjugate base of a 2-hydroxyestrone 2-O-(beta-D-glucuronide).
The molecule <smiles>[C@H]1([C@@H](C(=C(C(=C1Cl)Cl)Cl)Cl)O)O</smiles> is a cyclohexadienediol in which the two hydroxy groups are ortho and cis to one another, with chlorine atoms on each of the other four ring carbons. It is a cyclohexadienediol and an organochlorine compound. It derives from a 1,2,3,4-tetrachlorobenzene.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H](C=O)O)O)O)O)O</smiles> is a glycosylarabinose consisting of aldehydo-D-arabinose having a beta-D-galactopyranosyl residue at the 3-position. It is a tautomer of a beta-D-Gal-(1->3)-D-Ara.
The molecule <smiles>ClC1=CC=C(C(=O)C=2N([N+]([O-])=C3C2C=CC=C3)CCC(=O)N)C=C1</smiles> is 2-(3-Amino-3-oxopropyl)-3-(4-chlorobenzoyl)-2H-indazole 1-oxide. It has the role of anticoronaviral agent. It is also related to or classified as benzoylpyrazole .
The molecule <smiles>OC(C(O)C)(CC)C(OCC=1C(NC(=O)CCC(O)=O)=CC=CC1)=O</smiles> is 4-[2-[(2-ethyl-2,3-dihydroxybutanoyl)oxymethyl]anilino]-4-oxobutanoic acid. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC=CC=C3OC)[C@@H](C)CO</smiles> is (8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-9-[[(2-methoxyphenyl)methyl-methylamino]methyl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=CN=C1CS(=O)C2=NC3=C(N2)C=C(C=C3)OC)CO)OC</smiles> is a sulfoxide that is omeprazole in which one of the methyl hydrogens at position 5 on the pyridine ring is substituted by a hydroxy group. It has a role as a drug metabolite. It is a member of benzimidazoles, a member of pyridines, a sulfoxide and an aromatic ether. It derives from an omeprazole.
The molecule <smiles>CC1=C(N=CN1)C(=O)O</smiles> is an imidazolyl carboxylic acid that is 1H-imidazole with methyl and carboxylic acid group substituents at positions 5 and 4 respectively. It has a role as a metabolite.
The molecule <smiles>C([C@@H](C(=O)O)NC(=O)N)C(=O)O</smiles> is the L-enantiomer N-carbamoylaspartic acid. It has a role as a metabolite. It is a N-carbamoyl-L-amino acid, a N-carbamoylaspartic acid and a L-aspartic acid derivative. It is a conjugate acid of a N-carbamoyl-L-aspartate(2-).
The molecule <smiles>COC1=C(C=C2CN3CC[C@]4([C@@H]3CC(=O)C=C4)C2=C1)O</smiles> is an isoquinoline alkaloid that is 4,4a-dihydro-3H,6H-5,10b-ethanophenanthridin-3-one carrying additional hydroxy and methoxy substituents at positions 8 and 9 respectively (the 4aS,10bR-diastereomer). It has a role as a plant metabolite. It is an aromatic ether, an isoquinoline alkaloid, an organic heterotetracyclic compound, a member of phenols, an enone, a cyclic ketone, a bridged compound and a tertiary amino compound. It is a conjugate base of a (4aS,10bR)-noroxomaritidine(1+). It is an enantiomer of a (4aR,10bS)-noroxomaritidine.
The molecule <smiles>O[C@@]12[C@]3([C@@]([C@@]4([C@](O)(CC3)C[C@@H](O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)CC4)C=O)(CC[C@@]1([C@H](CC2)C=6C=CC(OC6)=O)C)[H])[H]</smiles> is Hellebrigenin glucoside. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>CC(=O)OCCC(N)C(O)=O</smiles> is an alpha-amino acid that is homoserine in which the alcoholic hydroxy group has been converted to the corresponding acetate. Its functional parent is homoserine. It is also related to or classified as acetate ester . It is also related to or classified as non-proteinogenic alpha-amino acid.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)O)CCCCCC)=C\CCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of (9Z)-hexadecenoic acid with the hydroxy group of 12-hydroxyoctadecanoic acid. Its functional parent is palmitoleic acid. Its functional parent is 12-hydroxyoctadecanoic acid. It is a conjugate acid of 12-[(9Z)-hexadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C[C@H](CC[C@@H](C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is an oxysterol that is cholesterol which is substituted by hydroxy groups at positions 24S and 26. It has a role as a human metabolite. It is an oxysterol, a 24-hydroxy steroid, a 3beta-sterol, a 26-hydroxy steroid and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule <smiles>CC1=CC(=CC(=C1C2=C(C3=C(C=C2O)OC4=CC(=O)C=C(C4=N3)C)C)O)O</smiles> is a member of the class of phenoxazines that is 1,9-dimethyl-3H-phenoxazin-3-one carrying additional hydroxy and 2,4-dihydroxy-6-methylphenyl substituents at positions 7 and 8 respectively. A component of orcein, a mixture of dyes isolated from lichens. It has a role as a food colouring, a histological dye and a plant metabolite. It is a cyclic ketone, a phenoxazine, a member of resorcinols and a polyphenol.
The molecule <smiles>N[C@H]1[C@H](O)[C@@H](O)[C@H](OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is A scyllo-inositol phosphate having a monophosphate group at the 4-position as well as the hydroxy group at the 1-position replaced by an amino group. It is a conjugate acid of 1-ammonio-1-deoxy-scyllo-inositol 4-phosphate(1-). It is also related to or classified as scyllo-inositol phosphate.
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)c1c(O)c([C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c2oc(cc(=O)c2c1O)-c1ccc(O)c(O)c1</smiles> is A C-glycosyl compound that is luteolin substituted at positions 8 and 6 by alpha-L-arabinopyranosyl and beta-D-glucosyl residues respectively. It has the role of antioxidant. It has the role of metabolite. It has the role of anti-inflammatory agent. Its functional parent is luteolin.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCCCCC(=O)[O-])CCCCCC)=C\CCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 12-[(9Z)-hexadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@H]1[C@H]2[C@@H](C[C@@]3([C@@]2(CC(=O)[C@@]4([C@H]3CC=C5[C@H]4C=C(C(=O)C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)C)O[C@@]7([C@]1(OC(C7)(C)C)O)O</smiles> is a triterpenoid saponin of the class of cucurbitane glycosides isolated from the roots of Machilus yaoshansis. It has a role as a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>C=C(CCO)CO</smiles> is a glycol that is 1,4-butanediol substituted at position 2 by a methylidene group. It is a glycol, a primary allylic alcohol and a homoallylic alcohol.
The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N[C@@H]2O[C@@H]([C@@H](O)[C@@H]([C@H]2O)O)CO)C=C1)C)C)C</smiles> is Mohangic acid E. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC(=C3)C(F)(F)F)[C@@H](C)CO</smiles> is 1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]([C@@H](CO)O)O)C(=O)C(=O)[O-]</smiles> is the conjugate base of 2-dehydro-3-deoxy-D-gluconic acid; major species at pH 7.3. It is a carbohydrate acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 2-dehydro-3-deoxy-D-gluconic acid.
The molecule <smiles>C\C=C\C#C</smiles> is A 3-penten-1-yne in which the double bond adopts a trans-configuration. It is also related to or classified as 3-penten-1-yne .
The molecule <smiles>CC1=C(C(=CS1)C(=O)OC)S(=O)(=O)NC(=O)N2C(=O)N(C(=N2)OC)C</smiles> is an N-sulfonylurea in which the sulfur atom is attached to a 4-(methoxycarbonyl)-2-methylthiophen-3-yl group and in which the non-sulfonated nitrogen is substituted by a 3-methoxy-4-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-1-yl group. It is a herbicide used for the selective control of grasses and broadleaf weeds primarily in corn. It has a role as an EC 2.2.1.6 (acetolactate synthase) inhibitor, a herbicide and an agrochemical. It is a member of thiophenes, a methyl ester, a member of triazoles, a N-sulfonylurea and an ether. It derives from a thiencarbazone.
The molecule <smiles>C1CNC[C@H]([NH2+]1)C(=O)[O-]</smiles> is zwitterionic form of (S)-piperazine-2-carboxylic acid having an anionic carboxy group and a protonated 1-amino group. It is a conjugate acid of a (S)-piperazine-2-carboxylate. It is a tautomer of a (S)-piperazine-2-carboxylic acid.
The molecule <smiles>Cl.ClC1=CC=C(C(OC=2C=NC=CC2)=O)C=C1</smiles> is Hydron;pyridin-3-yl 4-chlorobenzoate;chloride. It has the role of anticoronaviral agent. It is also related to or classified as benzoate ester.
The molecule <smiles>CC(=CCC/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)/C)C</smiles> is tetraanion of geranoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is a conjugate base of a cis-geranoyl-CoA.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)C(=N/OC)\c1csc(N)n1)C(O)=O</smiles> is A cephalosporin compound having acetoxymethyl and [2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups. It has the role of antibacterial drug. It has the role of drug allergen. It is a conjugate acid of cefotaxime(1-). It is also related to or classified as cephalosporin . It is also related to or classified as oxime O-ether . It is also related to or classified as 1,3-thiazoles.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is Quercetin 3-rutinoside 7-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])[O-]</smiles> is a 1-acyl-2-octadecanoyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-oleoyl-2-stearoyl-sn-glycero-3-phosphate.
The molecule <smiles>CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCCC([C@@H]3CC[C@]2([C@H]4[C@]1([C@H]5[C@@H](OCC5=CC4)O)C)C)(C)C)C</smiles> is a scalarane sesterterpenoid that is the deoxo derivative of 12-epi-scalarin. It has been isolated from the sponge,Hyattella species. It has a role as an animal metabolite. It is an organic heteropentacyclic compound, a scalarane sesterterpenoid and an acetate ester. It derives from a 12-epi-scalarin.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)NCC(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC5=CNC6=CC=CC=C65)N</smiles> is one of the primary forms of gastrin that is a 14-membered peptide consisting of Trp, Leu, Glu, Glu, Glu, Glu, Glu, Ala, Tyr, Gly, Trp, Met, Asp and Phe residues joined in sequence. It is a gastrin and a peptidyl amide.
The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)C[C@@H](O)C1=CC=C(NC(=O)C)C=C1)C)C)C</smiles> is Mohangic acid D. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C=C(CO[C@@H]1CN(C)C(=O)C3=CC4=C(C=C3)C=CN4C)N=N2)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N,1-dimethyl-6-indolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC[C@@H](O)C(=O)[C@H](O)[C@H](O)COP(O)(O)=O</smiles> is D-arabino-hex-3-ulose 6-phosphate. It is a conjugate acid of D-arabino-hex-3-ulose 6-phosphate(2-). It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]S(=O)(=O)[O-].[Mg+2]</smiles> is a magnesium salt having sulfate as the counterion. It has a role as an anticonvulsant, a cardiovascular drug, a calcium channel blocker, an anaesthetic, a tocolytic agent, an anti-arrhythmia drug, an analgesic and a fertilizer. It is a magnesium salt and a metal sulfate.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)O)O</smiles> is a tetrasaccharide that is beta-D-glucopyranuroic acid, attached in sequence to beta-D-galactopyranosyl, beta-D-galactopyranosyl, and beta-D-xylopyranose by (1->3), (1->3), and (1->4) glycosidic linkages, respectively. It is a member of glucuronic acids and a tetrasaccharide.
The molecule <smiles>C[C@H](CCC(=C)C(C)(C)O)[C@H]1CC[C@@]2([C@@]1(CCC3=C2C(=O)C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tetracyclic triterpenoid that is lanost-8-ene substituted by hydroxy groups at positions 3 and 25, a methylidene group at position 24 and an oxo group at position 7. Isolated from the whole plant of Silybum marianum, it exhibits inhibitory activity against chymotrypsin. It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>CC\C=C\CCC1CCCC(=O)O1</smiles> is A 6-(3-hexenyl)tetrahydro-2H-pyran-2-one in which the double bond adopts a trans-configuration. It is also related to or classified as 6-(3-hexenyl)tetrahydro-2H-pyran-2-one .