mingxuzhang/ChEBI-Augmented huggingface dataset:
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(N[C@H](C([O-])=O)CCCNC(N)=[NH2+])=O</smiles> is A peptide zwitterion that is the dizwitterionic form of neurotensin (1-8) having both carboxy groups deprotonated and the side-chains of L-lysyl and L-arginine protonated. It is the major species at pH 7.3. It is also related to or classified as peptide zwitterion.
The molecule <smiles>C[C@@H](C1=NC(=CS1)C2=CC=C(C=C2)C#N)[C@](CN3C=[N+](C=N3)C(C)OC(=O)N(C)C4=C(C=CC=N4)COC(=O)CNC)(C5=C(C=CC(=C5)F)F)O</smiles> is an organic cation that is the cationic portion of isavuconazonium sulfate (a prodrug for isavuconazole, an antifungal agent used for the treatment of invasive aspergillosis and invasive mucormycosis). It has a role as a prodrug, an ergosterol biosynthesis inhibitor, an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor and an antifungal agent.
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=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3S,9S,10R)-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]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(C(C(=O)O)N)P(=O)(O)O</smiles> is a non-proteinogenc alpha-amino acid that is alanine in which one of the hydrogens of the terminal methyl group has been replaced by a dihydroxy(oxido)-lambda(5)-phosphanyl group. It has a role as a metabotropic glutamate receptor antagonist and a human metabolite. It is a non-proteinogenic alpha-amino acid, a member of phosphonic acids and an alanine derivative.
The molecule <smiles>COC(=O)NC(=S)Nc1ccccc1NC(=S)NC(=O)OC</smiles> is A member of the class of thioureas that is the dimethyl ester of (1,2-phenylenedicarbamothioyl)biscarbamic acid. A fungicide effective against a broad spectrum of diseases in fruit, vegetables, turf and other crops including eyespot, scab, powdery mildew and grey mould. It has the role of antifungal agrochemical. Its functional parent is 1,2-phenylenediamine. It is also related to or classified as thioureas, benzimidazole precursor fungicide, carbamate fungicide, carbamate ester.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6R,9S)-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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC2=C1C(=CN2)CN=C=S</smiles> is a member of the class of indoles that is 1H-indole carrying isothiocyanatomethyl and methoxy substituents at positions 3 and 4 respectively. It has a role as an Arabidopsis thaliana metabolite. It is an isothiocyanate, a member of indoles and an aromatic ether.
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=CC=C3</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]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4R,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopentanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>ClN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having a chloro substituent on the nitrogen atom. Its functional parent is succinimide. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone.
The molecule <smiles>COC1=CC=CC=C1N\\2CCS/C2=C(/C#N)\\SC3=C(C=CC(=C3)C(F)(F)F)F</smiles> is a member of the class of thiazolidines that is N-(o-methoxyphenyl)thiazolidine which is substituted at position 2 by a methylene group, the hydrogens of which are replaced by cyano and [2-fluoro-5-(trifluoromethyl)phenyl]sulfanediyl groups; the double bond conjugated to the cyano group has Z configuration. A fungicide intended for use on horticultural crops including strawberries and grapevines. It has a role as an antifungal agrochemical. It is a nitrile, a member of thiazolidines, an aromatic ether, an aryl sulfide, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
The molecule <smiles>C(C(=O)[O-])([NH3+])NC(=O)N</smiles> is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of 2-ureidoglycine. It is a member of ureas and an amino acid zwitterion. It is a tautomer of a 2-ureidoglycine.
The molecule <smiles>[O-]C(=O)C[C@@H]1OC(=O)C=C1O</smiles> is (S)-5-carboxymethyl-tetronate(1-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as tetronic acid derivative.
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)C</smiles> is N-[[(3S,9R,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,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)/C=C/C=C\[C@@H](O)CCCCCCCCCCCC/C=C\CCCC</smiles> is Pantheric acid B. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(/C=C\CCCCCCCCCCC)CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is (4Z)-hexadec-4-enoyl-CoA(4-). It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain 3-substituted propanoyl-CoA(4-) .
The molecule <smiles>C(C([O-])=O)C[C@@H](C([O-])=O)[NH2+]C(=O)C</smiles> is an N-acyl-L-alpha-amino acid anion resulting from deprotonation of both carboxy groups and protonation of the amide nitrogen of N-acetyl-L-glutamic acid. Its functional parent is L-glutamate(1-). It is a conjugate acid of N-acetyl-L-glutamate(2-). It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>O=C1O[C@H](CC=CC(=O)[C@@H](O)[C@H](C[C@@H]2[C@@H](C=3C1=C(O)C=C(O)C3)O2)O)C</smiles> is 4-O-demethylhypothemycin. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-acetylated alpha-(2->8)-linked homosialopolysaccharide consisting of five alpha-D-N-acetylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Ac-(2->]n where n = 5). It is an [8)-alpha-Neu5Ac-(2->]n and an amino pentasaccharide.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1C[C@H](C=C2[C@H]1[C@H]([C@H](C=C2)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of mevinolinic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a mevinolinic acid.
The molecule <smiles>Nc1ccn([C@@H]2O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]2O)c(=O)n1</smiles> is A pyrimidine ribonucleoside 5'-diphosphate having cytosine as the nucleobase. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of CDP(3-). It is also related to or classified as cytidine 5'-phosphate, pyrimidine ribonucleoside 5'-diphosphate.
The molecule <smiles>NCCNCCNCCNCCN</smiles> is tetraethylenepentamine. It has the role of copper chelator. It is also related to or classified as polyazaalkane.
The molecule <smiles>C(C(C(=O)[O-])N)C(=O)N</smiles> is an alpha-amino-acid anion that is the conjugate base of asparagine, arising from deprotonation of the carboxy group. It is a conjugate base of an asparagine.
The molecule <smiles>[125Te]</smiles> is the stable isotope of tellurium with relative atomic mass 124.904425, 71.4 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as tellurium atom .
The molecule <smiles>C1CN(CCN1C/C=C/C2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=CC=C4</smiles> is a N-alkylpiperazine. It has a role as an antiemetic, a histamine antagonist, a calcium channel blocker, a muscarinic antagonist, an anti-allergic agent and a H1-receptor antagonist.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O[C@H]1[C@@H](CC(=C[C@H]1OP([O-])([O-])=O)C([O-])=O)OC(=C)C([O-])=O</smiles> is the conjugate base of 5-O-(1-carboxyvinyl)-3-phosphoshikimic acid. It is an intermediate in the shikimate pathway. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OS(=O)(=S)[O-].OS(=O)(=S)[O-].[Na+].[Na+].[Na+].[Au]</smiles> is an inorganic salt of sodium, the anion of which is the aurothiosulfate(3-) linear coordination complex. It has a role as an allergen. It contains an aurothiosulfate(3-).
The molecule <smiles>COP(=O)(OC)O\C(c1cc(Cl)c(Cl)cc1Cl)=C/Cl</smiles> is tetrachlorvinphos. It has the role of acaricide. It has the role of agrochemical. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. Its functional parent is 1-phenylethenol.    It is also related to or classified as trichlorobenzene . It is also related to or classified as dialkyl phosphate, organochlorine insecticide, organophosphate insecticide, alkenyl phosphate.
The molecule <smiles>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@]3(O[C@@]([C@@H]([C@H](C3)O)NC(C)=O)([H])[C@@H]([C@@H](CO)O)O)C([O-])=O)O)O)NC(=O)C)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[N-acetyl-alpha-neuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate(1-).  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>C/C=C(/C)\\C(=O)O[C@@H]1[C@H]([C@H]([C@H](C2=CC3=C(C(=C2C4=C(C(=C(C=C14)OC)OC)OC)OC)OCO3)OC(=O)C)C)C</smiles> is a lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester and acetate side chains. It is isolated from Kadsura ananosma and has been shown to exhibit neuroprotective activity. It has a role as a metabolite and a neuroprotective agent. It is an aromatic ether, a fatty acid ester, an acetate ester, an organic heterotetracyclic compound, a lignan and an oxacycle. It derives from an angelic acid.
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</smiles> is (3S,9R,10R)-16-(dimethylamino)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>IN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having an iodo substituent on the nitrogen atom. Its functional parent is succinimide. It is also related to or classified as dicarboximide . It is also related to or classified as pyrrolidinone.
The molecule <smiles>C1=C(C=C(C(=C1Br)O)Br)CC(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is substituted by a 3,5-dibromo-4-hydroxyphenyl group. It is a 2-oxo monocarboxylic acid, a member of phenols and an organobromine compound. It derives from a pyruvic acid and a 2,6-dibromophenol.
The molecule <smiles>O=C1/C(/C2=CCCNC2=C1)=C/C</smiles> is Streptazone B2. It is also related to or classified as enamine . 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)C3=CC=CC=C3</smiles> is N-[[(3R,9S,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-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=C2C(=C1)OC3=C(O2)C(=O)C(=C4C3(C5C(=CC(=O)C5(C4=O)C)C)C)O)O</smiles> is an organic heteropentacyclic compound and polyketide that is 11a,11b-dihydrobenzo[b]cyclopenta[2,3]indeno[4,5-e][1,4]dioxine-6,8,9(8aH)-trione which is substituted by hydroxy groups at positions 4 and 7, and by methyl groups at the 2, 8a, 11 and 11b positions. A cathepsin K inhibitor, it was first isolated from Paecilomyces carneus and subsequently obtained from Aspergillus nidulans cocultivated with a soil-dwelling actinomycete. It has a role as an EC 3.4.22.38 (cathepsin K) inhibitor and a fungal metabolite. It is a polyketide, a member of phenols and an organic heteropentacyclic compound.
The molecule <smiles>C[C@]12CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)c1ccccc1</smiles> is Stanolone benzoate. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine O-44:3 in which the alkyl and acyl groups specified at positions 1 and 2 are docosyl and (10Z,13Z,16Z)-docosatrienoyl respectively. It is a phosphatidylcholine O-44:3 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from a (10Z,13Z,16Z)-docosatrienoic acid.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1N(C2)CCC4=C3NC5=CC=CC=C45</smiles> is a monoterpenoid indole alkaloid with formula C19H24N2. It is isolated from the flowering plant genus, Tabernaemontana and exhibits anti-addictive properties. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, a plant metabolite and a oneirogen. It is an indole alkaloid fundamental parent, an organic heteropentacyclic compound, a monoterpenoid indole alkaloid and a tertiary amino compound. It is a conjugate base of an ibogamine(1+).
The molecule <smiles>[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)C1SC(S1)=C(C(N)=O)C(O)=O)OC)C(O)=O</smiles> is A semi-synthetic second-generation cephamycin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl, methoxy and  {[4-(2-amino-1-carboxy-2-oxoethylidene)-1,3-dithietan-2-yl]carbonyl}amino groups at the 3, 7alpha, and 7beta positions, respectively, of the cephem skeleton. It is resistant to a wide range of beta-lactamases and is active against a broad spectrum of aerobic and anaerobic Gram-positive and Gram-negative microorganisms. It has the role of antibacterial drug. It is a conjugate acid of cefotetan(2-). It is also related to or classified as cephamycin .
The molecule <smiles>C1=CC=C2C(=C1)C(=O)OC23C4=C(C(=C(C=C4)O)O)OC5=C3C=CC(=C5O)O</smiles> is a xanthene dye that is fluoran carrying four hydroxy substituents at positions 3', 4', 5' and 6'. It has a role as a fluorochrome, a histological dye and a G-protein-coupled receptor antagonist. It is a gamma-lactone, a polyphenol, a xanthene dye, an oxaspiro compound, an organic heteropentacyclic compound and a member of 2-benzofurans. It derives from a fluoran.
The molecule <smiles>C(C/C=C\CCCCCCCCCCC)C(CC(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is (6Z)-3-oxo-octadec-6-enoyl-CoA(4-). It is also related to or classified as long-chain 3-oxo-fatty acyl-CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4S,7R,8R)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H]O[H].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1Cl)C([O-])=O</smiles> is cloxacillin sodium monohydrate. It is also related to or classified as hydrate, organic sodium salt.
The molecule <smiles>O=C(NCCCNC(=O)C)C1=CC(OC)=C(O)C=C1</smiles> is N-(3-acetamidopropyl)-4-hydroxy-3-methoxybenzamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC1=CC2=CC(=CC(=C2C(=N1)C)O)O</smiles> is isoquinoline in which the hydrogens at positions 6 and 8 are substituted by hydroxy groups, and those at positions 1 and 3 are substituted by methyl groups.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@H](O)CCC(C)(O)CO</smiles> is 20,26-dihydroxyecdysone. Its functional parent is ecdysone. It is also related to or classified as 26-hydroxy steroid, 20-hydroxy steroid.
The molecule <smiles>CC1=CC(=C(C=C1)C(C)C)O</smiles> is a phenol that is a natural monoterpene derivative of cymene. It has a role as a volatile oil component. It is a member of phenols and a monoterpenoid. It derives from a hydride of a p-cymene.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H]1O</smiles> is dianion of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate arising from deptonation of both OH groups of the phosphate. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>Cl.COc1ccc(CCN(C)CCC[C@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of (S)-verapamil and hydrogen chloride. It is also related to or classified as hydrochloride.
The molecule <smiles>C1(C2=C(C(C(=C1OC)O)=O)OC(C=C2)=O)=O</smiles> is A member of the class of p-quinones resulting from the formal oxidation of the hydroquinone moiety of 5,7,8-trihydroxy-6-methoxy-2H-chromen-2-one. Its functional parent is sideretin (reduced form). It is also related to or classified as p-quinones, organic heterobicyclic compound.
The molecule <smiles>CC1=C(C=O)C(C)(C)CCC1</smiles> is A monoterpenoid formally derived from citral by cyclisation. It is a volatile compound produced by a cyanobacteria. It has the role of bacterial metabolite. It is also related to or classified as monoterpenoid.
The molecule <smiles>[C-]#[NH+]</smiles> is a hydracid. It is a conjugate acid of a cyanide. It is a tautomer of a hydrogen cyanide.
The molecule <smiles>[H][C@@]12CC[C@H](O)[C@@]1(C)C=CC1=C3CCC(=O)C=C3CC[C@@]21[H]</smiles> is A 3-oxo-Delta(4) steroid that is estra-4,9,11-triene carrying an oxo group at position 3 and a hydroxy group at position 17beta. It is a synthetic anabolic steroid used for muscle growth in livestock. It has the role of endocrine disruptor. It has the role of plant metabolite.  It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as C18-steroid, anabolic androgenic steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCCNC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCC</smiles> is an N-hexadecanoylphosphatidylethanolamine(1-) in which the acyl groups at positions 1 and 2 are both specified as heptadecanoyl. It derives from a hexadecanoate and a margarate. It is a conjugate base of a N-hexadecanoyl-1,2-diheptadecanoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>C1C[C@@H](C([C@]2([C@]1([C@@]3(C(=CC2)[C@@]4([C@@](CC3)([C@@](CC4)([C@@H]5C[C@@H](OC5O)[C@H]6C(C)(C)O6)[H])C)C)[H])C)[H])(C)C)O</smiles> is melianol.  It is also related to or classified as epoxide . It is also related to or classified as tetracyclic triterpenoid, organic heterohexacyclic compound.
The molecule <smiles>C=1(C2=C(C(=C(C1OC)O)O)OC(C=C2)=O)O</smiles> is A hydroxycoumarin that is fraxetin which has been substituted by an additional hydroxy group at positions 5. It is the primary molecule exuded by Arabidopsis thaliana roots in response to iron deficiency. It has the role of Arabidopsis thaliana metabolite. Its functional parent is fraxetin. It is also related to or classified as aromatic ether, hydroxycoumarin.
The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C=O</smiles> is A seco retinoid formed by fission of the cyclohexene ring with addition of a hydrogen atom at each terminal group thus created. It is also related to or classified as retinals.
The molecule <smiles>C/C(=C\\C(=O)N(CCC[C@H]1C(=O)N[C@H](C(=O)N1)CCCN(C(=O)/C=C(\\C)/CCOC(=O)[C@H](CCCN(C(=O)/C=C(\\C)/CCO)O)N)O)O)/CCO</smiles> is a member of the class of 2,5-diketopiperazines that is 2,5-diketopiperazine which is substituted at positions 3 and 6 by 3-(hydroxyamino)propyl groups in which the nitrogens have been acylated by (2E)-5-hydroxy-3-methylpent-2-enoyl groups. The substituent at position 3 has been further modified by having its terminal hydroxy group esterified by condensation with the carboxy group of N(5)-hydroxy-L-ornithine in which the N(5) nitrogen has been acylated by a (2E)-5-hydroxy-3-methylpent-2-enoyl group. It has a role as a siderophore. It is a homoallylic alcohol, a hydroxamic acid, a member of 2,5-diketopiperazines, a carboxylic ester, a primary alcohol and a primary amino compound. It is a conjugate acid of a desferricoprogen B(3-).
The molecule <smiles>S1C=CSC1=C1SC=CS1</smiles> is A member of the class of fulvalenes that is ethene substituted by 1,3-dithiol-2-ylidene groups at positions 1 and 2.  It is also related to or classified as fulvalenes . It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@@H]2C[C@@H](O2)O1)C/C=C\\CCCC(=O)[O-])O</smiles> is conjugate base of thromboxane A2 arising from deprotonation of the carboxylic acid function. It has a role as a human metabolite. It is a monocarboxylic acid anion and a thromboxane anion. It is a conjugate base of a thromboxane A2.
The molecule <smiles>C=1(C(O[C@@H](C1[O-])C)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> is major microspecies at pH 7.3. Its functional parent is (R)-5-methyl-tetronate. It is also related to or classified as polyketide . It is also related to or classified as resorcinols, tetronic acid derivative.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C(O)=O)Oc1cc(O)c2c(c1)oc(cc2=O)-c1ccc(O)c(O)c1</smiles> is A luteolin glucosiduronic acid consisting of luteolin having a beta-D-glucosiduronic acid residue attached at the 7-position. It has the role of metabolite. It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate. It is a conjugate acid of luteolin 7-O-beta-D-glucosiduronate(2-).    It is also related to or classified as glycosyloxyflavone . It is also related to or classified as luteolin O-glucuronoside, trihydroxyflavone, monosaccharide derivative.