mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(C(C(=O)[O-])[S-])C(=O)[O-].[Na+].[Na+].[Au+]</smiles> is an organic sodium salt which is the disodium salt of gold thiomalic acid, with a basic unit comprising two sodium cations and a divalent aurothiomalate anion. It contains an aurothiomalate(2-).
The molecule <smiles>[Si+]</smiles> is silicon(1+). It is also related to or classified as monoatomic monocation . It is also related to or classified as elemental silicon.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OC=C2C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 7-deoxyloganic 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>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-N-acylsphingosine in which the acyl group is specified as octadecanoyl. It has a role as a mouse metabolite. It derives from an octadecanoic acid.
The molecule <smiles>Cc1c(C(O)=O)c(O)cc2cc3Cc4cc(O)cc(O)c4C(=O)c3c(O)c12</smiles> is A tetracenomycin that is 1-methyl-11-oxo-6,11-dihydrotetracene-2-carboxylic acid bearing four hydroxy substituents at positions 3, 8, 10 and 12. It is a conjugate acid of tetracenomycin F1(1-). It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid, tetracenomycin.
The molecule <smiles>C1[C@@H]([C@H]([C@@H](O[C@@]1(C(=O)[O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)[C@@H]([C@@H](CO)O)O)NC(=O)CO)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and phosphate functions of CMP-N-glycoloyl-beta-neuraminic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a CMP-N-glycoloyl-beta-neuraminic acid.
The molecule <smiles>O=C(CC1=C(C(OC)=C(C=O)C(=C1)O)C=O)C</smiles> is Sporulosaldein B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(O)C=C3)C(O)=CC(OC)=C2C</smiles> is 5,4'-Dihydroxy-3,7,3'-trimethoxy-8-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O=C([O-])CNC([C@H](CSCCl)NC(=O)CC[C@H]([NH3+])C(=O)[O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of S-(chloromethyl)glutathione; major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>CC1(CCSC2=C1C=C(C=C2)C#CC3=NC=C(C=C3)C(=O)O)C</smiles> is a thiochromane that is acetylene in which the hydrogens are replaced by 5-carboxypyridin-2-yl and 4,4-dimethylthiochroman-6-yl groups. It is the active form of the prodrug tazarotene. It has a role as a keratolytic drug and a teratogenic agent. It is a monocarboxylic acid, a thiochromane, a retinoid and a member of pyridines.
The molecule <smiles>Fc1ccc(cc1)C(=O)CCCN1CCC(=CC1)n1c2ccccc2[nH]c1=O</smiles> is an organofluorine compound that is haloperidol in which the hydroxy group has been eliminated with the introduction of a double bond in the piperidine ring, and the 4-chlorophenyl group has been replaced by a benzimidazol-2-on-1-yl group. It is used in the management of chemotherapy-induced nausea and vomiting, and in conjunction with an opioid analgesic such as fentanyl to maintain the patient in a calm state of neuroleptanalgesia with indifference to surroundings but still able to cooperate with the surgeon. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of anaesthesia adjuvant. It has the role of first generation antipsychotic.  It is also related to or classified as organofluorine compound . It is also related to or classified as benzimidazoles, aromatic ketone.
The molecule <smiles>Nc1nc2NCC(=Nc2c(=O)[nH]1)[C@H](O)[C@H]1COP([O-])(=O)O1</smiles> is an organophosphate oxoanion that is the conjugate base of 7,8-dihydro-D-neopterin 2',3'-cyclic phosphate, arising from deprotonation of the phosphate OH. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][N+](CCO)(CCO)CCS([O-])(=O)=O</smiles> is 2-[bis(2-hydroxyethyl)ammonio]ethanesulfonate. It is a conjugate acid of 2-[bis(2-hydroxyethyl)amino]ethanesulfonate.  It is also related to or classified as 1,1-diunsubstituted alkanesulfonate . It is also related to or classified as BES.
The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=C(C=C2)F)(C3=CC=CC=C3F)N4C=CN=C4</smiles> is an imidazole antifungal agent that is imidazole in which the hydrogen attached to the nitrogen is replaced by a 2,4'-difluorotrityl group. A topical antifungal agent which displays potent broad-spectrum in vitro activity against dermatophytes, filamentous fungi and yeasts. It has a role as an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a member of imidazoles, a member of monofluorobenzenes and an imidazole antifungal drug.
The molecule <smiles>NN1N=NC2=CC=CC=C12</smiles> is A member of the class of benzotriazoles that is 1H-benzotriazole substituted by an amino group at position 1. It is a non-specific and irreversible inhibitor of cytochrome P450 enzymes. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of P450 inhibitor. It is also related to or classified as hydrazines . It is also related to or classified as benzotriazoles.
The molecule <smiles>O=C1C(C(=O)NC(=O)C[C@@H](C(=O)O)C)=CNC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> is Himeic acid C. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCOC(=O)[N-]C1=C[N+](=NO1)N1CCOCC1</smiles> is A member of the class of oxadiazoles that is 1,2,3-oxadiazole substituted by morpholin-4-yl and (ethoxycarbonyl)azanidyl groups at positions 3 and 5, respectively. It is used as a vasodilator drug for the treatment of myocardial ischemic syndrome and congestive heart failure. It has the role of antioxidant. It has the role of vasodilator agent. It has the role of nitric oxide donor. It has the role of apoptosis inhibitor. It has the role of cardioprotective agent. It is also related to or classified as ethyl ester . It is also related to or classified as zwitterion . It is also related to or classified as morpholines, oxadiazole.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSC(=O)C)C(=O)NCC(=O)O)C(=O)O</smiles> is an S-acylglutathione in which the S-acyl group is specified as acetyl. It has the role of anti-HSV-1 agent. It has the role of apoptosis inducer. It is also related to or classified as S-acylglutathione .
The molecule <smiles>CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)O)O)C2=NC4=C1C=C(C=C4)O</smiles> is a 2-hydroxy monocarboxylic acid resulting from the hydrolysis of the delta-lactone ring of SN-38. It is a metabolite of SN-38. It has a role as a drug metabolite. It is a member of phenols, a tertiary alcohol, an organonitrogen heterocyclic compound, an organic heterotetracyclic compound, an enone, a 2-hydroxy monocarboxylic acid and a primary alcohol. It derives from a SN-38. It is a conjugate acid of a SN-38 carboxylate.
The molecule <smiles>CNc1ccccc1C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@]12CC[C@H]\\3[C@H]([C@@H]1CCC2=O)CCC(=O)/C3=C\\C=C(\\C(=O)O)/O</smiles> is an oxo seco-steroid that is a meta-cleavage metabolite in the estrogen degradation pathway; an unstable precursor to pyridinestrone acid. It has a role as a bacterial metabolite. It is a hydroxy seco-steroid, an oxo seco-steroid and a steroid acid. It is a conjugate acid of a (2Z,10Z)-3-hydroxy-5,17-dioxo-4,5-secoestra-2,10-diene-3-oate.
The molecule <smiles>OC1(O)[C@]23N(CC1)C(N(O)[C@H]([C@@]3(N=C(N2)N)[H])CO)=N</smiles> is Decarbamoylneosaxitoxin. It has the role of marine metabolite. It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O</smiles> is beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-Man-(1->2)-D-Man having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-beta-D-Manp-(1->2)-D-Manp .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=C(N)CCC(=O)C1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-amino-5-oxocyclohex-1-enecarboxylic acid. Its functional parent is coenzyme A. It is a conjugate acid of 2-amino-5-oxocyclohex-1-enecarbonyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 18 carbons and 0 double bonds. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])C(C)(C)[C@@H](O)CC[C@@]33C[C@@]13CC[C@]1(C)[C@]([H])([C@@H](O)C[C@@]21C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is A sapogenin that is the aglycone derivative of astragaloside IV, a major saponin extracted from the root of Astragalus membranaceus. It has the role of metabolite.  It is also related to or classified as sapogenin . It is also related to or classified as pentacyclic triterpenoid, oxolanes, tetrol.
The molecule <smiles>COc1cc2c(cc1O)occ(-c1cc3OCOc3cc1OC)c2=O</smiles> is an methoxyisoflavone having methoxy substituents at the 6- and 2'-positions, a hydroxy group at position 7 and a methylenedioxy moiety at the 4'- and 5'-positions. Its functional parent is isoflavone. It is a conjugate acid of dalpatein(1-).   It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as benzodioxoles, methoxyisoflavone.
The molecule <smiles>O=C(CCCC)CCCC(O)=O</smiles> is 4-n-valeryl butyric acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>O[C@@H]1CO[C@@H](O[C@@H]2COC(O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A glycosylxylose that is D-xylopyranose having a beta-D-xylopyranosyl residue attached at position 4 via a glycosidic bond. It has the role of bacterial metabolite. It is also related to or classified as glycosylxylose.
The molecule <smiles>C1=CC2=C(C=C1Br)C=3C=C(C=CC3N2CC(CN4CCNCC4)O)Br.Cl.Cl</smiles> is bax Channel Blocker inhibits Bax channel activation and therefore apoptosis that is Bax-dependent. It is also related to or classified as organic molecular entity.
The molecule <smiles>[NH4+].[O-][N+]([O-])=O</smiles> is the ammonium salt of nitric acid. It has the role of fertilizer. It has the role of oxidising agent. It has the role of explosive. It is also related to or classified as ammonium salt, inorganic nitrate salt, inorganic molecular entity.
The molecule <smiles>COC(=O)C1=CC2=C(C=C1)C(=O)C3=CC=CC=C3C2=O</smiles> is an anthraquinone that is 9,10-anthraquinone substituted by a methoxycarbonyl group at position 2. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is an anthraquinone, an aromatic ester and a methyl ester.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCC(=O)CC(=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 a 3-oxo-fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (15Z,18Z,21Z,24Z,27Z)-3-oxotriacontapentaenoyl-CoA.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2c(oc3cc(O)cc(O)c3c2=O)-c2ccc(O)c(O)c2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A quercetin O-glucoside that is quercetin attached to a beta-D-sambubiosyl residue at position 3 via a glycosidc linkage. It has the role of antioxidant. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as disaccharide derivative, quercetin O-glucoside.
The molecule <smiles>OC[C@H]1OC(O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose consisting of two D-mannopyranose residues joined via a beta(1->2)-linkage. It is also related to or classified as glycosylmannose.
The molecule <smiles>OCC(O)=O</smiles> is A 2-hydroxy monocarboxylic acid that is acetic acid where the methyl group has been hydroxylated. It has the role of metabolite. It has the role of keratolytic drug. Its functional parent is acetic acid. It is a conjugate acid of glycolate. It is also related to or classified as primary alcohol . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>OC1CCC(CC(=O)C([O-])=O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of tetrahydro-4-hydroxyphenylpyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC12</smiles> is methyl 17-hydroxy-20xi-yohimban-16-carboxylate. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid, organic heteropentacyclic compound.
The molecule <smiles>O=C(CCCCCC(O)=O)CC</smiles> is 6-propionyl n-caproic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[NH4+].[NH4+].[O-]S([O-])(=O)=O</smiles> is an inorganic sulfate salt obtained by reaction of sulfuric acid with two equivalents of ammonia. A high-melting (decomposes above 280degreeC) white solid which is very soluble in water (70.6 g/100 g water at 0degreeC; 103.8 g/100 g water at 100degreeC), it is widely used as a fertilizer for alkaline soils. It has the role of NMR chemical shift reference compound. It has the role of fertilizer. It is also related to or classified as inorganic sulfate salt, ammonium salt.
The molecule <smiles>COC1=C(C=C2[C@@H]([C@H]([C@@H](CC2=C1)CO)CO)C3=CC(=C(C=C3)O)OC)O</smiles> is a lignan that is 5,6,7,8-tetrahydronaphthalen-2-ol substituted by hydroxymethyl groups at positions 6 and 7, a methoxy group at position 3 and a 4-hydroxy-3-methoxyphenyl group at position 8. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a lignan, a polyphenol, a primary alcohol and a member of guaiacols.
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O</smiles> is beta-D-Manp-(1->2)-D-Manp having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Manp-(1->2)-D-Manp .
The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@@]4([C@](O)(C(C(=O)CC4)(C)C)CC[C@]3(O2)C)C)C</smiles> is Ochraceopone F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC</smiles> is a straight chain alkane containing 23 carbon atoms. It has a role as a plant metabolite and a volatile oil component.
The molecule <smiles>[H]C(C(=O)C([O-])=O)=C1CCC(O)C=C1</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is pyruvate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>ClC1=CC=C(C(=O)NS(=O)(=O)C2=CC=C(Br)S2)C(Cl)=C1</smiles> is A thiophene substituted by a 2,4-dichlorobenzamide-N-sulfonyl and bromo groups at positions 2 and 4, respectively. It induces tumour cell apoptosis via ROS induction and mitochondrial membrane potential loss and currently in clinical development for the treatment of cancer. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It is also related to or classified as dichlorobenzene .  It is also related to or classified as organobromine compound . It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as thiophenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)CCCC(=O)C([O-])=O</smiles> is dianion of 2-oxoadipic acid arising from deprotonation of both carboxylic acid groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as oxo dicarboxylic acid dianion.
The molecule <smiles>CC(C)C[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(O)=O)C(=O)NC1=CC2=C(C=C1)C(C)=CC(=O)O2</smiles> is A tripeptide that is L-leu-L-leu-L-Glu with a Cbz group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It is a fluorogenic substrate for measuring the peptidylglutamyl peptide-hydrolyzing activity of the 20S proteasome. It has the role of fluorochrome. Its functional parent is Leu-Leu-Glu.  It is also related to or classified as tripeptide . It is also related to or classified as coumarins.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CO\C=C(\C(=O)OC)C1=C(OC2=NC=CC(=C2)C(F)(F)F)C=CC=C1</smiles> is A member of the class of pyridines that is pyridine substituted by 2-[(1E)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]phenoxy and trifluoromethyl groups at positions 2 and 4, respectively. It is an insecticide developed by Syngenta Crop Protection AG. It has the role of quinone outside inhibitor. It has the role of insecticide. It is also related to or classified as methyl ester .   It is also related to or classified as organofluorine compound . It is also related to or classified as enol ether . It is also related to or classified as enoate ester . It is also related to or classified as pyridines, aromatic ether.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@H](C1)OC(=O)c1ccccc1)C(O)=O)N2C</smiles> is A  benzoate ester metabolite of cocaine formed by hydrolysis of the methyl ester group, catalysed by carboxylesterases. It has the role of epitope. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is ecgonine. It is also related to or classified as benzoate ester, tropane alkaloid.
The molecule <smiles>C/C=C\\1/CN2[C@H]3C[C@@H]1[C@H]([C@@H]2CC4=C3NC5=CC=CC=C45)C=O</smiles> is an indole alkaloid that is sarpagan in which the methyl group attached to position 16 has been oxidised to the corresponding aldehyde. It has a role as a plant metabolite. It is an aldehyde, an organic heteropentacyclic compound and an indole alkaloid. It derives from a hydride of a sarpagan.
The molecule <smiles>S(CC1=C(N2[C@](SC1)([C@@](C2=O)(NC(CN3C=C(C(C(=C3)Cl)=O)Cl)=O)[H])[H])C(=O)O)C=4SC(=NN4)C</smiles> is A first-generation cephalosporin antibiotic having [(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl and [(3,5-dichloro-4-oxopyridin-1(4H)-yl)acetamido side-groups located at positions 3 and 7 respectively. It has the role of antibacterial drug.  It is also related to or classified as cephalosporin . It is also related to or classified as carboxylic acid . It is also related to or classified as 4-pyridones, thiadiazoles, semisynthetic derivative.
The molecule <smiles>CC1=NC2=C(C=CC=C2NC(=O)C3=CC=C(C=C3)OC(C)C)C=C1</smiles> is a secondary carboxamide resulting from the formal condensation of the carboxy group of 4-isopropoxybenzoic acid with the primary amino group of 2-methylquinolin-8-amine. An allosteric activator of sarco/endoplasmic reticulum Ca(2+)-ATPase (SERCA). It has a role as a SERCA activator. It is a member of quinolines, a secondary carboxamide and an aromatic ether.
The molecule <smiles>O(C[C@H]1O[C@@H]([C@H]([C@H]([C@@H]1O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)OC[C@H]3O[C@@H]([C@H]([C@H]([C@@H]3O)O)O)OC[C@H]4O[C@@H]([C@H]([C@H]([C@@H]4O)O)O)O)[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)O)O)O)O)O[C@H]7O[C@@H]([C@H]([C@@H]7O)O)CO[C@H]8O[C@@H]([C@H]([C@@H]8O)O)CO[C@H]9O[C@@H]([C@H]([C@@H]9O)O[C@H]%10O[C@@H]([C@H]([C@@H]%10O)O)CO[C@H]%11O[C@@H]([C@H]([C@@H]%11O)O)CO)CO[C@H]%12O[C@@H]([C@H]([C@@H]%12O)O)CO</smiles> is an oligosaccharide that is a branched dodecasaccharide consisting of a block of six arabinofuranose residues linked to a block of six mannopyranose residues as shown in the structure. The alpha-D-mannose residue at the reducing end can be linked glycosidically to (for example) a 6-azidohexyl or 6-[(3,4-dioxocyclobut-1-en-1-yl)amino]hexyl group. It is also related to or classified as oligosaccharide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C(CC=2C1=[N+](C=3C(C2OC)=CC=CC3)C)C(O)(C)C</smiles> is Platydesminium. It is also related to or classified as organic heterotricyclic compound, organonitrogen heterocyclic compound, oxacycle.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C([O-])C=C([O-])C3)C4=CC(O)=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is major microspecies at pH 7.3. It is also related to or classified as quercetin O-glycoside.
The molecule <smiles>CCN(CC)CCNC(=O)c1cc(Cl)c(N)cc1OC</smiles> is A member of the class of  benzamides resulting from the formal condensation of 4-amino-5-chloro-2-methoxybenzoic acid with the primary amino group of N,N-diethylethane-1,2-diamine. It has the role of xenobiotic. It has the role of dopaminergic antagonist. It has the role of antiemetic. It has the role of gastrointestinal drug. It has the role of environmental contaminant. It is also related to or classified as benzamides, substituted aniline, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O</smiles> is an N-acetyl-D-glucosamine having beta-configuration at the anomeric centre. It has the role of epitope. It is also related to or classified as N-acetyl-D-glucosamine .
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O</smiles> is a pyrimidine nucleoside 5'-monophosphate(2-) that results from the removal of two protons from the phosphate group of cytidine 5'-monophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a pyrimidine ribonucleoside 5'-monophosphate(2-), a pyrimidine ribonucleoside monophosphate, a pyrimidine ribonucleotide and a ribonucleoside 5'-monophosphate. It is a conjugate base of a cytidine 5'-monophosphate.