mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]</smiles> is a non-ionic gadolinium chelate having a macrocyclic triamine framework. It is used as a paramagnetic contrast agent in magnetic resonance imaging (MRI). It has a role as a MRI contrast agent.
The molecule <smiles>[C@H]12N3C=4N=CN=C(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dAMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyadenosine 5'-monophosphate. It is also related to or classified as N-glycosyl compound .  It is also related to or classified as secondary alcohol .   It is also related to or classified as phosphate monoester . It is also related to or classified as aromatic amine, bridged compound, organic heterotetracyclic compound.
The molecule <smiles>CC(C)(COP(=O)(O)OC[C@@H](C(=O)O)N)[C@H](C(=O)NCCC(=O)NCCS)O</smiles> is a serine derivative in which L-serine is substituted on oxygen by a pantetheine 4'-phosphate group. It is a non-proteinogenic L-alpha-amino acid and a L-serine derivative. It contains a pantetheine 4'-phosphate group.
The molecule <smiles>[C@@H]1([C@@]2([C@]([C@@H](C(=C1CO)/C=C/C=C/C=C/CCCCC)O)(O2)[H])[H])O</smiles> is trichoxide. It is also related to or classified as primary allylic alcohol .  It is also related to or classified as epoxide . It is also related to or classified as aromatic primary alcohol . It is also related to or classified as hydroxybenzyl alcohol, olefinic compound.
The molecule <smiles>COC1=CC(=C2C(=C1)C=C3C[C@H](OC(=O)C3=C2O)C[C@@H](C[C@@H](CCCCCO)O)O)O</smiles> is a naphthopyran that is 3,4-dihydronaphtho[2,3-c]pyran-1-one which is substituted by a (2R,4R)-2,4,9-trihydroxynonyl group at position 3 and a methoxy group at position 7. Published in Acta Pharm. Sin. B, 2013, 3, 163-166. See also J. Antibiot., 2011, 64, 503-508. It is an aromatic ether, a member of phenols, a delta-lactone, a secondary alcohol, a primary alcohol and a naphtho-alpha-pyrone.
The molecule <smiles>C=1C=CC=CC1/C=C(/C=C/C=C/C=C/C=C/C(=C(/C(=O)OC)\C)/O)\C</smiles> is A methyl ester derived from (2Z,4E,6E,8E,10E,12E)-3-hydroxy-2,12-dimethyl-13-phenyltrideca-2,4,6,8,10,12-hexaenoic acid. Originally isolated from Aspergillus niger. It has the role of Aspergillus metabolite. It is also related to or classified as methyl ester . It is also related to or classified as enol . It is also related to or classified as enoate ester .
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1C[C@H](O)[C@@H]6C3)O</smiles> is Eutypellazine B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@@H](CCC=C(C)C)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C</smiles> is a tirucallane triterpenoid that is tirucalla-7,24-diene substituted by a beta-hydroxy group at position 3. It has a role as a plant metabolite.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCC</smiles> is a phosphatidylcholine 34:1 in which the acyl groups specified at positions 1 and 2 are octadecanoyl and (9Z)-hexadecenoyl respectively. It derives from a palmitoleic acid and an octadecanoic acid.
The molecule <smiles>[NH3+]CCCCC([NH3+])C([O-])=O</smiles> is an alpha-amino-acid cation that is the conjugate acid of lysine, having two cationic amino groups and an anionic carboxy group. It is a conjugate acid of lysine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>[H][C@]12C[C@@]3(C)CC[C@]4(C)CC[C@H](C(C)C)[C@@]4([H])[C@]3([H])[C@@]1([H])C[C@]1(C)CC[C@H]2C1=C</smiles> is A sesterterpene produced in the bacterium Streptomyces subrutilus. It has the role of bacterial metabolite.  It is also related to or classified as sesterterpene . It is also related to or classified as carbopentacyclic compound, polycyclic olefin.
The molecule <smiles>O\C(=C\C=C/C(=O)C=C)C([O-])=O</smiles> is (2E,4Z)-2-hydroxy-6-oxoocta-2,4,7-trienoate. Its functional parent is octa-2,4,7-trienoate. It is also related to or classified as 6-oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OP(=O)([O-])[O-])OC(=O)CCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of 1,2-dioctanoyl-sn-glycerol 3-diphosphate. It is a conjugate base of a 1,2-dioctanoyl-sn-glycerol 3-diphosphate.
The molecule <smiles>CC[NH3+].CC(C)(C)C(=O)[O-]</smiles> is an organoammonium salt resulting from the mixing of equimolar amounts of pivalic acid and ethylamine. It contains an ethylaminium and a pivalate.
The molecule <smiles>Oc1c[nH]c(=O)[nH]c1=O</smiles> is 5-hydroxyuracil. Its functional parent is uracil. It is also related to or classified as hydroxypyrimidine.
The molecule <smiles>Cl.Cl.[H][C@]12SCC(CSc3nnnn3CCN(C)C)=C(N1C(=O)[C@@]2([H])NC(=O)Cc1csc(N)n1)C(O)=O</smiles> is the dihydrochloride salt of cefotiam. It has the role of antibacterial drug. It is also related to or classified as hydrochloride.
The molecule <smiles>C1=CC=C(C(=C1)Cl)Cl</smiles> is a dichlorobenzene carrying chloro substituents at positions 1 and 2. It has a role as a hepatotoxic agent and a metabolite.
The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCCC(O)C(O)CN)C)C(CCCC)C)CC(=O)O</smiles> is 2-[2-[19-amino-6-(3,4-dicarboxybutanoyloxy)-11,17,18-trihydroxy-5,9-dimethylnonadecan-7-yl]oxy-2-oxoethyl]butanedioic acid. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C/C(=C\\C=C\\C=C(/C)\\C=C\\C=C(/C)\\C=C=C1[C@](C[C@H](CC1(C)C)O)(C)O)/C=C/C=C(/C)\\C=C\\[C@]23[C@](O2)(C[C@H](CC3(C)C)O)C</smiles> is a neoxanthin in which all of the double bonds have trans geometry except for that at the 9' position, which is cis. It is a 9-cis-epoxycarotenoid and a neoxanthin.
The molecule <smiles>O1C(CCCC(=O)CCCC=CC2=C(C1=O)C(O)=CC(O)=C2)C</smiles> is (S,E)-Zearalenone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1)C)OC)CCC2</smiles> is Tricholide A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
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)F)[C@@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@H](C(=O)O[C@H]([C@@H](CCCC)C)CCCC(CCC(C=C1C)C)OC)CCC2</smiles> is Tricholide B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[N+](C)(C)CC(CC(=O)[O-])OC(=O)CCCCCC(=O)O</smiles> is an O-acylcarnitine in which the acyl group specified is pimelyl. It has a role as a metabolite. It derives from a pimelic acid.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)[O-])O)O)=O)O</smiles> is an enolate resulting from the deprotonation of the hydroxy group of the enol moiety of TAN-1612. It is also related to or classified as enolate .
The molecule <smiles>[NH3+]CCOP([O-])(=O)OC[C@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of L-serine phosphoethanolamine having anionic phosphate and carboxy groups and both amino groups protonated; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>ONC(=O)COP(O)(O)=O</smiles> is the hydroxamate of phosphoglycolic acid. It has the role of EC 5.3.1.1 (triose-phosphate isomerase) inhibitor. Its functional parent is glycolic acid. It is also related to or classified as hydroxamic acid, amidoalkyl phosphate.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2CC)C)NC(=C(C1C)CCC(=O)[O-])/C=C/3\N=C(/C=C/4\NC(C(=C4C)CC)=O)C(=C3CCC(=O)[O-])C</smiles> is dicarboxylate anion of mesobiliverdin; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])O)=O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of 2'-deoxyguanosine. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyguanosine. It is also related to or classified as N-glycosyl compound . It is also related to or classified as diol . It is also related to or classified as aromatic amine, bridged compound, organic heterotetracyclic compound.
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)CC=5[C@H](N4C2=O)[C@@H](O)C=CC5)[C@@H]6[C@H]([C@H]1CC(=O)[C@@H]6C3)O</smiles> is Eutypellazine A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C([O-])=O</smiles> is the conjugate base of 3alpha-hydroxyglycyrrhetinic acid; major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(=C2O)C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)=O)O</smiles> is A member of the class of tetracyclines with formula C21H18O9, originally isolated from Penicillium claviforme. It has the role of neuropeptide Y receptor antagonist. It has the role of neurokinin-1 receptor antagonist. It has the role of Penicillium metabolite. It is a conjugate acid of TAN-1612(1-). It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as enol . It is also related to or classified as phenols .   It is also related to or classified as enone . It is also related to or classified as tetracyclines, aromatic ether, cyclic ketone, methyl ketone.
The molecule <smiles>C/C=C\\CCCCCCCCCCCCC(=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 hexadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (14Z)-hexadecenoic acid. It is a conjugate acid of a (14Z)-hexadecenoyl-CoA(4-).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C[C@@H]1CCC(=O)[C@H]2[C@@H]1O2)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino group of bacilysin; major species at pH 7.3. It is a tautomer of a bacilysin.
The molecule <smiles>C(=C\SC)(\C1=C(OCCCCC)C=CC=C1)/N2C=CN=C2.Cl</smiles> is A hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of antifungal drug. It is also related to or classified as hydrochloride, imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>C(=C/CCCCCCCCC)\CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCCCC)CO</smiles> is (4E,8E)-N-tetracosanoylsphinga-4,8-dienine. It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as N-acyl-sphinga-4,8-dienine .
The molecule <smiles>OC(C/C=C\CCCCC)\C=C/C=C\C/C=C\CCCC(O)=O</smiles> is 12-hydroxy-5z,8z,10z,14z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
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](O2)O[C@H]3[C@@H]([C@H](O[C@@H]3OC[C@@H]4[C@H]([C@@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H](C(O5)O)O)O)O)O[C@@H]6[C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@H]([C@@H]([C@H](O7)CO)O)O)CO)O)O)O)O)O)O)O</smiles> is a branched heptasaccharide derivative comprising one mannopyranose and six D-arabinofuranose units, in an assembly consisting of two arabinose residues linked alpha(1->5), with beta-arabinosyl-(1->2)-alpha-arabinosyl and alpha-mannosyl-(1->5)-beta-arabinosyl-(1->2)-alpha-arabinosyl units linked to respectively the 3- and 5-positions of the arabinose residue distal from the reducing-end residue.
The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)C/C=C\CCCCC)/C=C/[C@@H](CCCC([O-])=O)O[C@@H]2O[C@H](C([O-])=O)[C@H]([C@@H]([C@H]2O)O)O)O</smiles> is major microspecies at pH 7.3. Its functional parent is 5-epi-5-F2t-IsoP(1-). It is also related to or classified as F2-isoprostane, glucosiduronic acid, prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C(=O)c1ccc(cc1)N(C)C)\C=C(C)\C=C\C(O)=O</smiles> is trichostatic acid. It is also related to or classified as 7-oxo monocarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>OC(CCN1CCCCC1)(C1CC2CC1C=C2)c1ccccc1</smiles> is A member of the class of piperidines that is N-propylpiperidine in which the methyl hydrogens have been replaced by hydroxy, phenyl, and 5-norbornen-2-yl groups. A muscarinic antagonist affecting both the central and peripheral nervous systems, it is used in the treatment of all forms of Parkinson's disease. It has the role of antidote to sarin poisoning. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of antidyskinesia agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>O(C(=O)CC(CC=O)/C(=C/C)/C=O)CCC1=CC(O)=C(O)C=C1</smiles> is Oleacein. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C=1C2=C(C=CC=C2)C([C@H](NC(C=3C(=CC=C(C3)CN)C)=O)C)=CC1</smiles> is 5-(Aminomethyl)-2-methyl-N-[(1R)-1-naphthalen-1-ylethyl]benzamide. It has the role of anticoronaviral agent. It is also related to or classified as naphthalenes.
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)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)[C@@H](CC([O-])=O)C(=O)C1=CC=CC=C1</smiles> is an acyl-CoA(4-) arising from deprotonation of the phosphate, diphosphate and carboxy groups of (S)-2-benzoylsuccinyl-CoA. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)O)CO)C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O</smiles> is a withanolide saponin that consists of 22,26-epoxyergosta-5,24-dien-28-ol substituted by additional hydroxy groups at positions 1, 3 and 19, an oxo group at position 26 and a beta-D-glucopyranosyl residue at position 28 via a glycosidic linkage. It has been isolated from the aerial parts of Physalis longifolia. It has a role as a plant metabolite. It is a delta-lactone, a 1-hydroxy steroid, a 19-hydroxy steroid, a beta-D-glucoside, an ergostanoid, a monosaccharide derivative, a withanolide saponin and a 3beta-hydroxy-Delta(5)-steroid.
The molecule <smiles>[H][C@@]12CC[C@@]3(C)OO[C@]11[C@]([H])(OC(O)[C@H](C)[C@]1([H])CC[C@H]2C)O3</smiles> is A sesquiterpenoid compound which is used as a drug for treatment of malaria. It has the role of antimalarial. It is also related to or classified as sesquiterpenoid.
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](CCCCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1<->1')-N-acylsphinganine 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>COC(=O)C1=C(C=CS1)NC(=O)CC2=CC=CS2</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of 2-thienylacetic acid with the amino group of methyl 3-aminothiophene-2-carboxylate. It is a selective inhibitor of c-Jun N-terminal kinases (JNKs). It has a role as a c-Jun N-terminal kinase inhibitor. It is a methyl ester, a member of thiophenes and a secondary carboxamide. It derives from a 2-thienylacetic acid.
The molecule <smiles>NC(=O)C1=CN([C@@H](O)CC1)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of (S)-NADHX; major species at pH 7.3. Its functional parent is NADH(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Cc1cc2c(cc1C(=C)c1ccc(cc1)C(O)=O)C(C)(C)CCC2(C)C</smiles> is bexarotene. It has the role of antineoplastic agent.   It is also related to or classified as retinoid . It is also related to or classified as benzoic acids, naphthalenes.
The molecule <smiles>O=C1OC(=CC=2C1=C(OC(=O)C)C=3O[C@@]4(OC5=C(OC(=O)C)C6=C(OC(=O)C)C(OC)=CC(=C6C(=C5C4=O)OC(=O)C)OC(=O)C)CCC3C2)C</smiles> is 7,8-dideoxy-6-oxo-griseorhodin C pentaacetate. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[NH3+][C@@H]1CCCCNC1=O</smiles> is conjugate acid of D-2-aminohexano-6-lactam. It is a conjugate acid of D-2-aminohexano-6-lactam. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O([C@@H]1[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=C(O)C=C4)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Kaempferol 3-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](OC([C@@H]2O)O)CO)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is a trisaccharide that is lactose in which the hydroxy group at position 3 of the glucosyl moiety has undergone formal condensation with the anomeric hydroxy group of fucose (6-deoxy-L-galactose) to give the corresponding glycoside. Found in human milk. It has a role as a human metabolite. It derives from a lactose.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(C4=CC(OC)=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C(OC)=C4)=CC(=O)C3=C(O)C2)CO[C@@H]6O[C@H]([C@H](O)[C@@H](O)[C@H]6O)C</smiles> is Tricin 7-rutinoside-4'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(=O)N[C@@H](CCC=O)C([O-])=O</smiles> is 2-acetamido-5-oxopentanoate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O=C1OC(=CC(=C1)O)[C@H]2C3=C(C(O)=CC=C3)C(=O)C[C@]2(O)C4=CC=CC=C4</smiles> is Wailupemycin D. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C=1(C2=C(C=C(C1)OC)C=C3C(C2=O)=C(C4(C(C3)(CC(=C(C4=O)C(C)=O)O)O)O)O)O</smiles> is A member of the class of tetracyclines with formula C21H18O9, originally isolated from Aspergillus niger. It has the role of neuropeptide Y receptor antagonist. It has the role of Aspergillus metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as enol . It is also related to or classified as phenols .   It is also related to or classified as enone . It is also related to or classified as tetracyclines, aromatic ether, cyclic ketone, methyl ketone.
The molecule <smiles>CCCCC/C=C/C=C/C=O</smiles> is a polyunsaturated fatty aldehyde that is decanal which has undergone formal dehydrogenation to introduce trans- double bonds at the 2-3 and 4-5 positions. A product of lipid peroxidation in cell membranes and a component of cooking oil fumes. It has a role as a nematicide and an apoptosis inducer.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid anion that is the conjugate base of murideoxycholic acid. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a murideoxycholic acid.
The molecule <smiles>[C@H]12N3C=4N=C(NC(C4N=C3[C@H]([C@]([C@H](C1)O)(O2)[H])OP(O)(O)=O)=O)N</smiles> is an organic heterotetracyclic compound obtained by intramolecular formation of a C-C bond between positions 8 and 5' of dGMP. It has the role of Mycoplasma genitalium metabolite. Its functional parent is 2'-deoxyguanosine 5'-monophosphate. It is also related to or classified as N-glycosyl compound .  It is also related to or classified as secondary alcohol .   It is also related to or classified as phosphate monoester . It is also related to or classified as aromatic amine, bridged compound, organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OCc1cc(O)c2C(=O)c3c(O)cccc3C(=O)c2c1</smiles> is A dihydroxyanthraquinone that is  chrysazin carrying a hydroxymethyl group at position 3. It has been isolated from plant species of the genus Aloe. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is chrysazin. It is also related to or classified as aromatic primary alcohol . It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O</smiles> is an organic heteropentacyclic compound that is 2,3,4,4a,8,9,13b,14-octahydro-1H-benzo[6,7]cyclohepta[1,2,3-de]pyrido[2,1-a]isoquinoline substituted at position 3 by both hydroxy and tert-butyl groups. It has a role as a dopaminergic antagonist. It is an organic heteropentacyclic compound, a tertiary alcohol, a tertiary amino compound and an amino alcohol.
The molecule <smiles>OC=1C(=C(CCCCCCCCCCCCC)C=CC1)C(O)=O</smiles> is 2-Hydroxy-6-tridecylbenzoic acid. Its functional parent is salicylic acid. It is also related to or classified as hydroxybenzoic acid.
The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(O)C=4C(=O)CCC4C=C3C=C2O</smiles> is Coneuplectin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)O</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
The molecule <smiles>O1C=2C(=C([O-])C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> is A phenolate anion obtained by deprotonation of the 5-hydroxy group of rubrofusarin B. It is the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
The molecule <smiles>CSCCCCCCC(C(=O)O)N(O)O</smiles> is an N,N-dihydroxy-alpha-amino acid having a 7-thiaoctyl substituent at the 2-position. It derives from a tetrahomomethionine. It is a conjugate acid of a N,N-dihydroxytetrahomomethioninate.
The molecule <smiles>C(C(C=O)O)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 3-sulfolactaldehyde.