mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cc1cc2cc3c(C)cc(=O)oc3c(C)c2o1</smiles> is 7H-Furo[3,2-g]chromen-7-one in which positions 2, 5, and 9 are substituted by methyl groups. Like other psoralens, trioxsalen causes photosensitization of the skin. It is administered orally in conjunction with UV-A for phototherapy treatment of vitiligo. After photoactivation it creates interstrand cross-links in DNA, inhibiting DNA synthesis and cell division, and can lead to cell injury; recovery from the cell injury may be followed by increased melanisation of the epidermis. It has the role of photosensitizing agent. It has the role of dermatologic drug. It is also related to or classified as psoralens.
The molecule <smiles>N1=C2N3C(C=4C=CC=CC4CC2=CC=C1)CNCC3</smiles> is A benzazepine metabolite resulting from demethylation of the antidpressant, mirtazapine. It has the role of anxiolytic drug. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of histamine antagonist. It has the role of serotonergic antagonist. It has the role of human xenobiotic metabolite. It is also related to or classified as benzazepine . It is also related to or classified as tetracyclic antidepressant.
The molecule <smiles>ClC1=C2OC(=O)C(NC(=O)C3=CC(OC)=C(O)C=C3)=C(C2=CC=C1OC4OC(C(OC)C(C4OC(=O)C=5NC(C)=CC5)O)(C)C)O</smiles> is Isovanillobiocin.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C(CC/C=C\C[C@H](O)/C=C/C=C/C=C\[C@H](C/C=C\C/C=C\CC)O)(O)=O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has the role of specialised pro-resolving mediator. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (7S,14S)-dihydroxy-(4Z,8E,10E,12Z,16Z,19Z)-docosahexaenoate. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C1=CC(=CC(=C1)N2C(=O)C(=CC3=CC=C(C=C3)C(=O)O)SC2=S)C(F)(F)F</smiles> is a thiazolidinone that is 2-thioxo-4-thiazolidinone which is substituted at position 3 by a (m--trifluoromethyl)phenyl group and at position 5 by a p-carboxybenzylidene group. It is an inhibitor of cystic fibrosis transmembrane conductance regulator, a membrane protein and chloride channel in vertebrates that is encoded by the CFTR gene. It has a role as an EC 3.6.3.49 (channel-conductance-controlling ATPase) inhibitor. It is a member of benzoic acids, a member of (trifluoromethyl)benzenes and a thiazolidinone.
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)NC3=CC=C(C=C3)OC</smiles> is 1-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1CCc2c(C)coc2C1</smiles> is A monoterpenoid that is 4,5,6,7-tetrahydro-1-benzofuran substituted by methyl groups at positions 3 and 6. It has the role of nematicide. It has the role of plant metabolite. It is also related to or classified as monoterpenoid, 1-benzofurans.
The molecule <smiles>O1C2=C(C(=O)C=C1C3=CC(OC)=C(OC)C(OC)=C3)C=CC(OC)=C2OC</smiles> is 3',4',5',7,8-Pentamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>S(=O)(=O)(O[N+]1=C(N=C(N2CCCCC2)C=C1N)N)O</smiles> is (2,6-diamino-4-piperidin-1-ylpyrimidin-1-ium-1-yl) hydrogen sulfate. It is also related to or classified as dialkylarylamine, tertiary amino compound.
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@@H](C/C=C\CC)O1)=O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is a conjugate acid of 17R,(16)-epoxy-(4Z,7Z,10Z,13Z,19Z)-docosahexa-4,7,10,13,15,19-enoate.   It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, epoxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>CC1=CC(=C(C(=C1)C2=CC(=C(C(=O)O2)C)OC)C3=CC=CC=C3)C</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one substituted by a methoxy group at position 4, a methyl group at position 3 and a 4,6-dimethylbiphenyl-2-yl group at position 6. It has been isolated from an endophytic fungus, Aspergillus niger. It has a role as an Aspergillus metabolite and an antineoplastic agent. It is a member of 2-pyranones and a ring assembly.
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)CNC</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=O)CCCC([NH3+])C([O-])=O</smiles> is zwitterionic form of allysine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O=C1N([C@H](C(=O)O)CC)CCC1</smiles> is Levetiracetam acid. 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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)F</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2S)-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]-4-fluoro-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Clc1c(Cl)c(Cl)c2C(=O)OC(=O)c2c1Cl</smiles> is A cyclic dicarboxylic anhydride that is phthalic anhydride chlorinated at the 4-, 5-, 6- and 7-positions. It has the role of cross-linking reagent. It has the role of allergen. Its functional parent is phthalic anhydride. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as cyclic dicarboxylic anhydride.
The molecule <smiles>O=C1C(=O)c2ncccc2-c2cccnc12</smiles> is an orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline. It is also related to or classified as orthoquinones.
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\1/[C@H](C/C=C\CC)O1)=O</smiles> is A polyunsaturated fatty acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 16 and 17. It is also related to or classified as long-chain fatty acid . It is also related to or classified as polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>CC(C)C(=O)C1(CC(CO1)[C@@H]2CC[C@]3([C@]2(CC[C@H]4C3=CC[C@@H]5[C@@]4(CCC(=O)C5(C)C)C)C)C)O</smiles> is a tirucallane triterpenoid isolated from Dysoxylum lenticellatum. It has a role as a plant metabolite. It is a cyclic terpene ketone, a cyclic hemiketal and a tirucallane triterpenoid.
The molecule <smiles>Cl.[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is the hydrochloride salt of iptacopan. It has the role of complement factor B inhibitor. It has the role of immunomodulator. It is also related to or classified as hydrochloride.
The molecule <smiles>c1ccc-2c(c1)-c1ccccc-21</smiles> is biphenylene. It is also related to or classified as ortho-fused polycyclic arene, ortho-fused tricyclic hydrocarbon.
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=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1cccc(C)c1N</smiles> is A primary arylamine that is aniline in which the hydrogens at the 2- and 6-positions are replaced by methyl groups. It is used in the production of some anasthetics and other chemicals. It is a drug metabolite of lidocaine (local anasthetic). It has the role of drug metabolite. It has the role of carcinogenic agent.  It is also related to or classified as primary arylamine . It is also related to or classified as dimethylaniline.
The molecule <smiles>OCCCN</smiles> is A member of the class of  propanolamines that is propane with a hydroxy substituent at C-1 and an amino substituent at C-2, making it both a primary amine and a primary alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as primary amine . It is also related to or classified as propanolamine .
The molecule <smiles>C1(=O)C(C)=C(C(=O)C2=CC=CC=C12)C/C=C(\C)/CCCC(C)CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/CC/C=C(/CC/C=C(/CO)\C)\C)\C</smiles> is A member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a hydroxy group. It has the role of bacterial metabolite. Its functional parent is menaquinone-9. It is also related to or classified as primary allylic alcohol . It is also related to or classified as menaquinones.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#20 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#20 and a (3R,11R)-3,11-dihydroxylauric acid. It is a conjugate acid of a bhas#20(1-).
The molecule <smiles>O=C1N[C@@H](C(C)C)C(=C1C(=O)CC(OC)CC(O)C)O</smiles> is Cladosporiumin H. It is also related to or classified as enol . It is also related to or classified as enone .
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,10S)-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>O1C2=C(C(OC)=CC(OC)=C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Isosinensetin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@](O)(C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> is 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}-2-hydroxypropyl)-2-methoxybenzamide. It is also related to or classified as N-sulfonylurea . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)C(C)C</smiles> is a 3-oxo Delta(4)-steroid that is campest-4-en-3-one bearing an additional 22S-hydroxy substituent. It is a 22-hydroxy steroid, a 3-oxo-Delta(4) steroid and a brassinosteroid. It derives from a hydride of a campestane.
The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccccc23)CC1</smiles> is A phenothiazine derivative in which 10H-phenothiazinecarries a 3-(4-methylpiperazin-1-yl)propyl substituent at the N-10 position. It has the role of phenothiazine antipsychotic drug. It has the role of dopaminergic antagonist. It is also related to or classified as phenothiazines, N-methylpiperazine, N-alkylpiperazine.
The molecule <smiles>C1[C@]2([C@@]3(CC[C@H]4C(=C[C@]3(CC[C@@]2(C(C[C@@H]1O)(C)C)[H])C4)C)[H])C</smiles> is an ent-kaurane diterpenoid in which the ent-kaurane skeleton has a double bond at C-15 and carries an alpha-configured hydroxy group at C-2. It has the role of plant metabolite. It is also related to or classified as ent-kaurane diterpenoid.
The molecule <smiles>CC(CO)O</smiles> is the simplest member of the class of propane-1,2-diols, consisting of propane in which a hydrogen at position 1 and a hydrogen at position 2 are substituted by hydroxy groups. A colourless, viscous, hygroscopic, low-melting (-59℃) and high-boiling (188℃) liquid with low toxicity, it is used as a solvent, emulsifying agent, and antifreeze. It has a role as a protic solvent, an allergen, a human xenobiotic metabolite and a mouse metabolite. It is a member of propane-1,2-diols and a glycol.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(O)=CC2O)C3=CC(OC)=C(OC(=O)C(C)C)C=C3</smiles> is Homoeriodictyol 4'-isobutyrate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])CC[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCCC(C)CO</smiles> is 5beta-cholestane-3alpha,7alpha,26-triol. It has the role of bile acid metabolite. It has the role of mouse metabolite. It has the role of human metabolite. It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid . It is also related to or classified as 26-hydroxy steroid.
The molecule <smiles>ClC1=CC(=C(OC)C=C1)C(=O)NC[C@@H](C2=CC=C(S(=O)(=O)NC(=O)NC3CCCCC3)C=C2)C</smiles> is 5-chloro-N-(2-{4-[(cyclohexylcarbamoyl)aminosulfonyl]phenyl}propyl)-2-methoxybenzamide. It is also related to or classified as N-sulfonylurea . It is also related to or classified as monochlorobenzenes.
The molecule <smiles>N1(C(N(C(N(C1=O)CCCCCCN=C=O)=O)CCCCCCN=C=O)=O)CCCCCCN=C=O</smiles> is A triisocyanate being a derivative of isocyanuric acid with a 6-isocyanatohexyl group at each of the 1-, 3- and 5-positions. Its functional parent is isocyanuric acid. It is also related to or classified as triisocyanate.
The molecule <smiles>C1=CC2=C3C(=C1)C=CC4=C3C(=CC5=C4C=CC(C5O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)C=C2</smiles> is a glutathione derivative in which the hydrogen of the side-chain thiol function of glutathione is substituted by a 7-hydroxy-7,8-dihydrobenzo[pqr]tetraphen-8-yl group. It has a role as a mouse metabolite. It derives from a hydride of a benzo[a]pyrene.
The molecule <smiles>COc1cc(\C=C\C)ccc1O</smiles> is the trans-stereoisomer of isoeugenol. It has the role of plant metabolite. It is also related to or classified as isoeugenol .
The molecule <smiles>Cc1ccc2[nH]cnc2c1</smiles> is A member of the class of imidazoles that is 1H-benzimidazole in which the hydrogen at position 5 is substituted by a methyl group. It is also related to or classified as imidazoles.
The molecule <smiles>OC(=O)C1CC(=O)NC(=O)N1</smiles> is A pyrimidinemonocarboxylic acid that results from the base-catalysed cyclisation of N(alpha)-carbethoxyasparagine. Its functional parent is orotic acid. It is a conjugate acid of dihydroorotate. It is also related to or classified as pyrimidinemonocarboxylic acid, secondary amide, N-acylurea, monocarboxylic acid.
The molecule <smiles>Clc1cccc2c1[nH]c1c3[nH]c4c(Cl)cccc4c3c3C(=O)NC(=O)c3c21</smiles> is an indolocarbazole compound having two chloro substituents and an additijonal fused pyrrole-2,5-dione ring. It is also related to or classified as organochlorine compound . It is also related to or classified as organic heterohexacyclic compound, indolocarbazole.
The molecule <smiles>O=C(O)C[C@@]1(OCCC2=C1NC=3C(=CC=CC23)CO)CC</smiles> is [1-ethyl-8-(hydroxymethyl)-3H,4H,9H-pyrano[3,4-b]indol-1-yl]acetic acid. It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound.
The molecule <smiles>C[C@H]1[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)O</smiles> is a glycosylfucose consisting of beta-D-galactopyranose and alpha-L-fucopyranose residues joined in sequence by a (1->4) glycosidic bond. It derives from a beta-D-galactose and an alpha-L-fucose.
The molecule <smiles>COC1=CC(=CC(=C1)O)C2=C(C=C3[C](C=C(C=C3O2)O)O)O</smiles> is 3,5,7-trihydroxy-2-(3-hydroxy-5-methoxyphenyl)-5H-chromen-5-yl. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O1C=2C(=C(O)C(OC)=C(O)C2OC)C(=O)C=C1C3=CC(OC)=C(OC)C=C3</smiles> is Hymenoxin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]12C[C@@](O)(NC(=O)O1)[C@H](OC)\C=C\C=C(C)\Cc1cc(OC)c(Cl)c(c1)N(C)C(=O)C[C@H](OC(=O)C(C)C)[C@]1(C)O[C@@]1([H])[C@@H]2C</smiles> is A polyketide antibiotic that is isolated from Actinosynnema pretiosum and also exhibits antitumour activity. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent.  It is also related to or classified as lactam . It is also related to or classified as polyketide . It is also related to or classified as epoxide .  It is also related to or classified as macrocycle .  It is also related to or classified as carboxylic ester . It is also related to or classified as carbamate ester, aromatic ether, monochlorobenzenes.
The molecule <smiles>Cl/C=C/C(C#C)(C1O[C@H](C(=O)O)[C@@H](O)[C@@H]([C@H]1O)O)CC</smiles> is (2R,3R,4S,5S)-6-[(1E)-1-chloro-3-ethylpent-1-en-4-yn-3-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>CC1(C)CC(CCl)C(=O)O1</smiles> is A butan-4-olide having a chloromethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organochlorine compound . It is also related to or classified as butan-4-olide.
The molecule <smiles>C1CC(=O)NC1=O</smiles> is a dicarboximide that is pyrrolidine which is substituted by oxo groups at positions 2 and 5. It is a pyrrolidinone and a dicarboximide.
The molecule <smiles>C=12OC(=C(C(C1C(=CC(=C2)OC)[O-])=O)O)C3=CC(=C(C(=C3)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkane that is tetradecane in which all of the hydrogen atoms at positions 1, 2, 3, 4, 5, and 6 have been replaced by fluorine atoms. It is an ophthalmic solution used to treat the signs and symptoms of dry eye disease. It has the role of nonionic surfactant. It has the role of ophthalmology drug. It is also related to or classified as fluoroalkane . It is also related to or classified as fluorohydrocarbon.
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N@+]1(C)CCc1cc3OCOc3cc21</smiles> is (S)-cis-N-methylcanadine. It is also related to or classified as (S)-N-methylcanadine . It is also related to or classified as an (S)-cis-N-methyl-7,8,13,14-tetrahydroprotoberberine .
The molecule <smiles>Cl/C=C/C(O)(C#C)C(O)C</smiles> is (E)-5-chloro-3-ethynylpent-4-ene-2,3-diol. It is also related to or classified as tertiary alcohol . It is also related to or classified as organochlorine compound .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as enyne.
The molecule <smiles>C1(=NC2=CC(SC3=CC=C(C=C3)O)=CC=C2N1)NC(=O)OC</smiles> is A member of the class of benzimidazoles that is fenbendazole in which the hydrogen at position 4 on the phenyl ring has been replaced by a hydroxy group. It has the role of drug metabolite. It has the role of marine xenobiotic metabolite. Its functional parent is fenbendazole.   It is also related to or classified as phenols . It is also related to or classified as benzimidazoles, carbamate ester, aryl sulfide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)NC(=O)C)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)NC(=O)C)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is a branched amino octasaccharide consisting of a pentasaccharide chain of N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose and two further N-acetyl-beta-D-glucosamine residues linked sequentially (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is also linked (1->6) an N-acetyl-beta-D-glucosaminyl-(1->2)-[N-acetyl-beta-D-glucosaminyl-(1->6)]-alpha-D-mannosyl trisaccharide unit. It is an amino octasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>OC(CCCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of 2-hydroxyadipic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C([O-])=O</smiles> is A member of the class of cinnamates that is the conjugate base of trans-sinapic acid. It has the role of plant metabolite. It is also related to or classified as cinnamates.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>FC(F)(OC(F)F)C(=O)O</smiles> is 2-(difluoromethoxy)-2,2-difluoroacetic acid. It is also related to or classified as organohalogen compound . It is also related to or classified as carboxylic acid .
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)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)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an oligosaccharide phosphate that is a pentasaccharide consisting of one glucuronic acid, two mannose and two glucose residues linked via a diphospho group to undecaprenol. It is a conjugate acid of a beta-D-Man-(1->4)-beta-D-GlcA-(1->2)-alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol(3-).
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(O)=CC(OC)=C2O</smiles> is 5,8-Dihydroxy-3,3',4',7-tetramethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](O)C(C)C</smiles> is A 7alpha,24-dihydroxycholesterol in which has R configuration at position 24. It is also related to or classified as 7alpha,24-dihydroxycholesterol .
The molecule <smiles>C=12C(=CC=CC1)N=C3[C@]4(N5[C@H]6C[C@]32[C@@H](C6[C@]([C@@H]([C@H]5O)CC)(C4)[H])OC(=O)C)[H]</smiles> is (20S)-19,20-dihydrovomilenine. Its functional parent is vomilenine.  It is also related to or classified as hemiaminal . It is also related to or classified as indole alkaloid.
The molecule <smiles>OCC(O)COP(O)(O)=O</smiles> is A glycerol monophosphate having the phosphate group located at position 1. It has the role of human metabolite. It has the role of algal metabolite. It is a conjugate acid of glycerol 1-phosphate(2-). It is also related to or classified as glycerol monophosphate.