mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Oc1ccc(cc1)-c1cn2c(OS(O)(=O)=O)c(Cc3ccccc3)nc2c(Cc2ccccc2)n1</smiles> is Renilla luciferyl sulfate. Its functional parent is Renilla luciferin. It is a conjugate acid of Renilla luciferyl sulfate(1-). It is also related to or classified as heterocyclyl sulfate.
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)S(=O)(=O)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol that is (-)-4-epi-eremophilene in which the 2-pro-R hydrogen has been replaced by a hydroxy group. Its functional parent is (-)-4-epi-eremophilene. It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol .
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)[O-])[C@@H](C(=O)[O-])[NH3+]</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of glutathione; major species at pH 7.3. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a cofactor. It is a conjugate base of a glutathione.
The molecule <smiles>O=C(OC)C1=C(OC=C1CO)CCCCC</smiles> is HS071. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[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)O)O[C@H]4[C@@H]([C@@H]([C@H](O[C@@H]4[C@H](CO)O)O[C@@H]5[C@@H](CC(O[C@@H]5[C@@H](CO)O)(C(=O)O)O)O)O)O[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)[C@H](CO)O)O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)NC(=O)C)CO)CO)O)CO)O)O</smiles> is a branched amino heptasaccharide consisting of a linear pentasaccharide chain of N-acetyl-beta-D-glucosamine, beta-D-galactose, beta-D-glucose, L-glycero-alpha-D-manno-heptose (Hep) and 3-deoxy-D-manno-oct-2-ulose (Kdo) residues linked in a (1->3), (1->4), (1->4), (1->5) sequence, to the Hep residue of which is linked (1->3) an N-acetyl-alpha-D-glucosaminyl-(1->2)-L-glycero-alpha-D-manno-heptosyl side-chain. lpt3 and and lgtB mutant of the core oligosaccharide of Neisseria meningitidis.
The molecule <smiles>[H][C@]12CC[C@]([H])([C@H]([C@@H](O)C1)C(=O)OC)[NH+]2C</smiles> is the conjugate acid of ecgonine methyl ester arising from protonation of the tertiary amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of ecgonine methyl ester. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC(C)c1cccc(C(C)C)c1N=[U]123456789([Se]c%10ccccc%10)C%10(C)C1(C)C2(C)C3(C)C4%10C.CC51C6(C)C7(C)C8(C)C91C</smiles> is A uranium coordination entity consisting of uranium(V) bound to two pentamethylcyclopentadienyl groups, a 2,6-diisopropylanilino group (via a U=N bond) and a phenylselenyl group. It is also related to or classified as uranium coordination entity, organoselenate.
The molecule <smiles>C12=CCC[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C</smiles> is A member of the class of octahydronahthalenes that is (-)-eremophilene in which the carbon bearing the methyl group at position 4 (i.e. the methyl group furthest from the isopropenyl group) has R configuration instead of S.  It is also related to or classified as sesquiterpene . It is also related to or classified as octahydronaphthalenes, carbobicyclic compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C#N)C(C(=O)O)N</smiles> is an alanine derivative obtained by replacement of one of the methyl hydrogens in alanine with a cyano group.  It is also related to or classified as aliphatic nitrile . It is also related to or classified as alanine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(CC)CC3)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is 10-Desoxy-gamma-rhodomycinon. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CCNC1=CC2=C(C3=CC=CC=C31)N=C4C=C(C(=[N+](C)CC)C=C4O2)C</smiles> is a cationic fluorescent dye derived from benzo[a]phenoxazin-7-ium. It has a role as a fluorochrome. It is an organic heterotetracyclic compound and an organic cation.
The molecule <smiles>[C@@H]1(N(C([C@@H](NC([C@@H](NC([C@@H](NC([C@H](CC2=CC=C(O)C=C2)NC([C@@H](NC([C@H]3NC(=O)CC3)=O)CC(C)C)=O)=O)CCC([O-])=O)=O)CC(N)=O)=O)CCCC[NH3+])=O)CCC1)C([O-])=O</smiles> is A peptide anion of neurotensin (1-7) resulting from the deprotonation of the carboxy groups of L-alpha-glutamyl and L-proline residues, and protonation of the side chain of L-lysyl group. It is the major species at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>COC1=CC2=C(CN(C2=O)C3=NC(=CS3)C(=O)NC4=C(C=CN=C4)N5CCNCC5)C=C1</smiles> is an aromatic amide obtained by formal condensation of the amino group of 2-(6-methoxy-1-oxo-1,3-dihydro-2H-isoindol-2-yl)-1,3-thiazole-4-carboxylic acid with the primary amino group of 4-(piperazin-1-yl)pyridin-3-amine. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antineoplastic agent. It is an aromatic amide, an aminopyridine, a N-arylpiperazine, a member of 1,3-thiazoles, an aromatic ether, a gamma-lactam and a member of isoindoles.
The molecule <smiles>C(C(NCCCC[C@@H](C(O)=O)N)=O)(C)O</smiles> is an N(6)-acyl-L-lysine that has lactoyl as the N(6)-acyl group. It is also related to or classified as N(6)-acyl-L-lysine .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@H](C(=O)N[C@H](C(=O)[O-])CC(C)C)CC=1N=CNC1</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C1=2C[C@@H](C[C@H]([C@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is an eremorphilane sesquiterpenoid that is (+)-5-epi-aristolochene in which the pro-R hydrogen at position 2 has been replaced by a hydroxy group. Its functional parent is (+)-5-epi-aristolochene. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as secondary alcohol . It is also related to or classified as octahydronaphthalenes, eremophilane sesquiterpenoid, carbobicyclic compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H](C=C1CO)[NH2+][C@@H]2[C@@H]([C@H]([C@@H]([C@H](C2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of validamycin A. The major species at pH 7.3. It has the role of antimicrobial agent. It has the role of bacterial metabolite. It has the role of EC 2.4.1.231 [alpha,alpha-trehalose phosphorylase (configuration-retaining)] inhibitor. It has the role of EC 2.4.1.64 (alpha,alpha-trehalose phosphorylase) inhibitor. It has the role of EC 3.2.1.28 (alpha,alpha-trehalase) inhibitor. It has the role of antifungal agrochemical. It is a conjugate acid of validamycin A. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[O-][Ru](=O)(=O)=O.CCC[N+](CCC)(CCC)CCC</smiles> is A quaternary ammonium salt having tetrapropylammonium as the cation and perruthenate as the anion. It is also related to or classified as quaternary ammonium salt, ruthenium coordination entity.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CC2=CNC3=CC=CC=C32)NC(=O)[C@H](C(C)O)NC(=O)[C@H](CCCCN)N</smiles> is an oligopeptide composed of L-lysine, L-threonine, L-tryptophan, glycine, L-asparagine, L-leucine, L-valine and L-phenylalanine joined in sequence by peptide linkages; corresponds to the sequence in the yellow feverspecific peptide epitope K9F. It has a role as an epitope.
The molecule <smiles>C1=C2[C@@]3(CC[C@@]([C@]3(CCC2[C@]4(CC[C@H](O)[C@H]([C@@]4(C1)[H])C=O)C)C)([C@@H](CCCC(C)C)C)[H])[H]</smiles> is 4alpha-formyl-5alpha-cholest-7-en-3beta-ol. It is also related to or classified as Delta(7)-sterol . It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>C[C@@]12[C@@H]([C@@H](C[C@@H](O1)N3C4=CC=CC=C4C5=C6C(=C7C8=C(N2C7=C53)C=CC(=C8O)O)C(=O)NC6=O)N)OC</smiles> is a indolocarbazole alkaloid that is 4'-N-demethyl staurosporine substituted by hydroxy groups at positions 8 and 9 and an xo group at position 7. Isolated from Cystodytes solitus, it exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is an indolocarbazole, an indolocarbazole alkaloid, an organic heterooctacyclic compound and a member of phenols. It derives from a staurosporine.
The molecule <smiles>O=C(C=CC)C</smiles> is an enone that is pent-2-ene in which the two methylene hydrogens have been replaced by an oxo group. It has the role of biomarker. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of mouse metabolite. It has the role of plant metabolite. It has the role of human urinary metabolite. It is also related to or classified as enone .
The molecule <smiles>C(CCCC(=C(CC)[H])[H])=O</smiles> is A monounsaturated fatty aldehyde that is octanal which has undergone formal dehydrogenation to give a double bond between positions 5 and 6. It is also related to or classified as volatile organic compound, monounsaturated fatty aldehyde.
The molecule <smiles>CC1(C)CC(CC(C)(CN=C=O)C1)N=C=O</smiles> is A diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. Its functional parent is isophorone. It is also related to or classified as diisocyanate.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1[C@H](C(=C[C@@H]2[C@@H]1[C@@H](CC[C@H]2O)C)C)/C(=C/CO)/C</smiles> is Carneic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)O)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)O)O)O)O</smiles> is a trisaccharide consisting of two D-rhamnose units, each linked to a third alpha-D-rhamnose by an alpha-(1->2)- and an (1->3)- linkage, respectively.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1O)Br</smiles> is a bromophenol containing only hydroxy and bromo substituents that are para to one another. It has a role as a mouse metabolite, a persistent organic pollutant, a human xenobiotic metabolite, a rat metabolite, a human urinary metabolite and a marine metabolite.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@H](C[C@@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS([O-])(=O)=O)=O)C)[H])C)O)[H])C</smiles> is an organosulfonate oxoanion that is the conjugate base of tauroursocholic acid, obtained by the deprotonation of the sulfonic acid group. It is the major microspecies at pH 7.3. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C</smiles> is A norterpene that is an acyclic saturated hydrocarbon derived from phytane by loss of its C-16 terminal methyl group. It has the role of immunological adjuvant. It has the role of biomarker.  It is also related to or classified as long-chain alkane . It is also related to or classified as norterpene.
The molecule <smiles>C(#N)CC1C(C(=CC1)C)(C)C</smiles> is A nitrile that is acetonitrile in which one of the hydrogens has been replaced by a 2,2,3-trimethylcyclopent-3-en-1-yl group. A powerful fragrance compound with pine, rosemary and hay-like tonalities. It has the role of fragrance.  It is also related to or classified as nitrile . It is also related to or classified as volatile organic compound.
The molecule <smiles>CCC(=O)O[C@@H](CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acyl-D-carnitine in which  the acyl group specified is propanoyl. It is also related to or classified as O-acyl-D-carnitine .
The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]3=C4N(C=C3)N=CC=C4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having imidazo[1,2-b]pyridazin-1-ium-1-ylmethyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin . It is also related to or classified as thiadiazoles, imidazopyridazine.
The molecule <smiles>C[C@H](CC1=CC(=C(C(=C1)OC)O)OC)[C@H](CC2=CC(=C(C=C2)O)OC)COC(=O)C</smiles> is a lignan that is 2,3-dimethylbutyl acetate substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 4. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a member of phenols and an acetate ester.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=CC(=CC7=O)N)N8C=CC(=CC8=O)N)N9C=C(C(=O)NC9=O)C)N1C=C(C(=O)NC1=O)C)OP(=O)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=CC1=O)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of three deoxycytidine and three thymidine residues connected by 3'->5' phosphodiester linkages in the sequence C-C-T-T-T-C.
The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC(NCCS(=O)(=O)[O-])=O)C)[H])C)O)[H])C</smiles> is tauroallocholate(1-). Its functional parent is allocholate. It is also related to or classified as bile acid anion.
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)S(=O)(=O)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-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>C1=CC=CC(=C1)C(COCCCCCCNC[C@@H](C2=CC=C(C3=C2C=CC(N3)=O)O)O)(F)F</smiles> is A quinolone that is 8-hydroxyquinolin-2(1H)-one which carries a 2-{[6-(2,2-difluoro-2-phenylethoxy)hexyl]amino}-1-hydroxyethyl group at position 5. It is a long acting beta2-adrenoceptor agonist currently in development for the treatment of chronic obstructive pulmonary disease (COPD) and asthma. It has the role of beta-adrenergic agonist.  It is also related to or classified as ether . It is also related to or classified as secondary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as quinolone, monohydroxyquinoline, secondary amino compound.
The molecule <smiles>C=1(C(=C(C(=CC1C(=O)C)C)O)COC)O</smiles> is hydroxyclavatol methyl ether. Its functional parent is hydroxyclavatol. It is also related to or classified as polyketide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCCCCN)CO)O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)OC(=O)C</smiles> is a trisaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a beta-D-glucosyl-(1->3)-4-O-acetyl-6-deoxy-2-O-methyl-alpha-L-talosyl disaccharide unit. It is a trisaccharide derivative and a glycoside.
The molecule <smiles>C(CN(CC(=O)[O-])CC(=O)[O-])N(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)O</smiles> is a pentacarboxylic acid anion. It is a conjugate base of a pentetate(3-). It is a conjugate acid of a pentetate(5-).
The molecule <smiles>C(CC[C@@H](C(N1[C@@H](CCC1)C(=O)N[C@@H]([C@H](CC)C)C([O-])=O)=O)NC([C@H](C(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)[C@H]3N(CCC3)C([C@H](CC4=CC=C(C=C4)O)[NH3+])=O)=O)=O)(=O)[O-]</smiles> is A peptide anion obtained from the deprotonation of the two carboxy groups, and protonation of the primary amino group of human beta-casomorphin-7. It is the major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as peptide anion.
The molecule <smiles>CN(C)CCCN1c2ccccc2Sc2ccccc12</smiles> is A phenothiazine deriative in which the phenothiazine tricycle has a 3-(dimethylaminopropyl) group at the N-10 position. It has the role of phenothiazine antipsychotic drug. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of muscarinic antagonist. It has the role of antiemetic. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor. It is also related to or classified as tertiary amine . It is also related to or classified as phenothiazines.
The molecule <smiles>CC[C@@H]1CN(C)[C@]2(CC=3C4=CC=CC=C4NC3C(C[C@@]1([C@@]2(C(=O)OC)[H])[H])=O)[H]</smiles> is A monoterpenoid indole alkaloid with formula C21H26N2O3, isolated from several species of Tabernaemontana. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as organic heterotetracyclic compound, alkaloid ester, tertiary amino compound, monoterpenoid indole alkaloid.
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)CNC</smiles> is 1-[(3R,9R,10S)-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]-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)C1=CC(=CC(=C1OC)C2=CC3=C(C=C2)C=C(C=C3)[N-]S(=O)(=O)C)N4C=CC(=O)NC4=O.[Na+]</smiles> is an organic sodium salt having dasabuvir(1-) as the counterion; used (in the form of the hydrate) in combination with ombitasvir, paritaprevir and ritonavir (under the trade name Viekira Pak) for treatment of chronic hepatitis C virus genotype 1 infection as well as cirrhosis of the liver. It has a role as an antiviral drug and a nonnucleoside hepatitis C virus polymerase inhibitor. It contains a dasabuvir(1-).
The molecule <smiles>C1=CC(=O)OC1CC(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of 5-oxo-2,5-dihydro-2-furylacetic acid, formed via deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 5-oxo-2,5-dihydro-2-furylacetic acid.
The molecule <smiles>C(CC(=O)N[C@@H](CSS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N</smiles> is a Glu-Cys-Gly tripeptide derivative of glutathione distinguished by an additional sulfhydryl substituent on the S of Cys. It is a tripeptide, a L-cysteine derivative and a S-substituted glutathione. It derives from a glutathione. It is a conjugate acid of a S-sulfanylglutathionate(1-).
The molecule <smiles>Clc1ccccc1CN1CCc2sccc2C1</smiles> is A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has the role of fibrin modulating drug. It has the role of hematologic agent. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist. It is also related to or classified as thienopyridine, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>CC(=O)CCCC(C)(C)C(=O)\C=C\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(C)\C=C\C1=C(C)CCCC1(C)C</smiles> is A carotenone compound arising from oxidative cleavage of the 5',6'-double bond. It has the role of plant metabolite.  It is also related to or classified as diketone . It is also related to or classified as enone . It is also related to or classified as carotenone, methyl ketone.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O</smiles> is a gallate ester obtained by formal condensation of the carboxy group of gallic acid with the (3'R)-hydroxy group of procyanidin B2. It has a role as a metabolite and an antioxidant. It is a proanthocyanidin, a gallate ester, a polyphenol and a biflavonoid. It derives from a gallic acid and a procyanidin B2.
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)CC3=CC=NC=C3</smiles> is N-[(3R,9R,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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(CCCCCCCCCCCC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is a beta-D-glucoside consisting of docosanoic (behenic) acid having a beta-D-glucosyloxy group at position 13. It derives from a docosanoic acid. It is a conjugate acid of a 13-(beta-D-glucosyloxy)docosanoate.
The molecule <smiles>CC(C)c1cccc(C(C)C)c1O</smiles> is A phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has the role of anticonvulsant. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of radical scavenger. It has the role of antiemetic. It is also related to or classified as phenols .