mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C(=C(C=CC(=CC=CC(=CC=CC=C(C=CC=C(C=CC2=C(C(=O)C(OC3OC(C)C(O)C(O)C3O)CC2(C)C)C)C)C)C)C)C(C)(C)CC1OC4OC(C)C(O)C(O)C4O)C</smiles> is A carotenone that is astaxanthin in which the 3S and 3'S-hydroxy groups are replaced by alpha-D-rhamnosyl groups. It has the role of bacterial metabolite. Its functional parent is astaxanthin.  It is also related to or classified as alpha-D-rhamnoside . It is also related to or classified as carotenone.
The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-tosufloxacin tosylate. It has the role of antimicrobial agent. It has the role of antiinfective agent. It has the role of hepatotoxic agent. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor. It is also related to or classified as racemate.
The molecule <smiles>[C@H]1(O[C@@H]([C@@H](O)[C@@H]([C@H]1O)O)CO)S/C(=N\S(O)(=O)=O)/CCC=CS(=O)C</smiles> is A glucosinolic acid that consists of 1-thio-beta-D-glucopyranose attached to a 1-(methylsulfinyl)-5-[(sulfooxy)imino]pent-1-en-5-yl group at the anomeric sulfur. Its functional parent is gluconapin. It is a conjugate acid of glucoraphenin(1-). It is also related to or classified as sulfoxide . It is also related to or classified as glucosinolic acid .
The molecule <smiles>CO[C@H]1O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]2O[C@H]([C@@H](O[C@H]3O[C@H](COS([O-])(=O)=O)[C@@H](O[C@@H]4O[C@@H]([C@@H](O[C@H]5O[C@H](COS([O-])(=O)=O)[C@@H](O)[C@H](O)[C@H]5NS([O-])(=O)=O)[C@H](O)[C@H]4O)C([O-])=O)[C@H](OS([O-])(=O)=O)[C@H]3NS([O-])(=O)=O)[C@H](O)[C@H]2OS([O-])(=O)=O)C([O-])=O)[C@H](O)[C@H]1NS([O-])(=O)=O</smiles> is the carbohydrate acid derivative anion formed by loss of 10 protons from the carboxy and sulfoamino groups of fondaparinux. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organosulfate oxoanion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC)(C)C)C([O-])=O</smiles> is A thiazolidinemonocarboxylate formed by proton loss from the carboxy group of amoxicilloyl-butylamine. It is also related to or classified as thiazolidinemonocarboxylate.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CCCC([C@H]4[C@H]1[C@@H]5O[C@H]4C=6C5=C(O)C(O)=C(O)C6C)=O)C)C)CC(C)C</smiles> is Asperchalasine I. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>O(C1OC=C(C2C1C(O)(C=C2)COC(=O)/C=C/C3=CC=C(O)C=C3)C(O)=O)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO</smiles> is Vaccinoside. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(O)=O</smiles> is A sinapic acid in which the double bond has trans-configuration. It has the role of MALDI matrix material. It has the role of plant metabolite. It is a conjugate acid of trans-sinapate. It is also related to or classified as sinapic acid .
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of amoxicilloic acid. It is also related to or classified as organic sodium salt.
The molecule <smiles>O=C1C(C(=O)NC(=O)CC(C)C)=CN(CCO)C(=C1)[C@@H](O)C2=CC=CC=C2</smiles> is Penipyridone F. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O=C(O)/C(=C/C=C/[C@@H]1[C@@H]2[C@@H](C=C[C@@H]1C)C[C@@H](CO)[C@@H]([C@H]2C)O)/C</smiles> is Trichodermic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CS(O)(=O)=O.CN1CCN(CC1)Cc1ccc(cc1)C(=O)Nc1ccc(C)c(Nc2nccc(n2)-c2cccnc2)c1</smiles> is A methanesulfonate (mesylate) salt that is the monomesylate salt of imatinib. Used for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has the role of anticoronaviral agent. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of apoptosis inducer. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(O)=O)(C)C</smiles> is 21-dimethylarsinoyl-(7Z, 10Z,13Z,16Z,19Z)-heneicosapentaenoic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>[H][C@@]1(C[C@H](C)[C@@]([H])(O1)[C@]1(CC)CC[C@@]([H])(O1)[C@]1(C)CC[C@]2(C[C@H](O)[C@@H](C)[C@]([H])(O2)[C@@H](C)[C@@H](OC)[C@H](C)C(O)=O)O1)[C@@]1([H])O[C@@](O)(CO)[C@H](C)C[C@@H]1C</smiles> is A spiroketal, monensin A is the major component of monensin, a mixture of antibiotic substances produced by Streptomyces cinnamonensis. An antiprotozoal, it is used as the sodium salt as a feed additive for the prevention of coccidiosis in poultry and as a growth promoter in cattle. It has the role of ionophore. It has the role of antifungal agent. It has the role of coccidiostat. It is also related to or classified as monocarboxylic acid, polyether antibiotic, cyclic hemiketal, spiroketal.
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)O)(C)C)C([O-])=O</smiles> is A   thiazolidinemonocarboxylate anion resulting from proton loss from the carboxy group located on the beta-lactam ring of amoxicilloic acid. It is also related to or classified as thiazolidinemonocarboxylate.
The molecule <smiles>O1[C@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@]2([C@@H](O)CC1)C)C</smiles> is Libertalide F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C([O-])C([NH3+])CCCNC(=[NH2+])N(C)C</smiles> is an alpha-amino-acid cation that is the conjugate acid of N(omega),N(omega)-dimethyl-L-arginine, arising from deprotonation of the carboxy group and protonation of the primary amino and imino groups; major species at pH 7.3. It is a conjugate acid of N(omega),N(omega)-dimethyl-L-arginine. It is also related to or classified as dimethylargininium(1+).
The molecule <smiles>O1C([C@@H](O)C(O)[C@@H](OC(=O)C)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)CO</smiles> is Isorhamnetin 3-(2''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C=2SC=CN2)C=3C(=CC=CC3)NC1</smiles> is an indole phytoalexin that is indole substituted at position 3 by a 1,3-thiazol-2-yl group. It has the role of metabolite. It is also related to or classified as indole phytoalexin, 1,3-thiazoles.
The molecule <smiles>Cl[Ni--](Cl)(Cl)Cl</smiles> is tetrachloronickelate(2-). It is also related to or classified as nickel coordination entity, perchlorometallate anion.
The molecule <smiles>O=C(NC1=NC=C(Cl)C=C1)CSC2=NC3=CC=CC=C3N2</smiles> is dCeMM3 (Compound 3) is a glue degrader. dCeMM3 induces ubiquitination and degradation of cyclin K by prompting an interaction of CDK12-cyclin K with a CRL4B ligase complex. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(OS([O-])(=O)=O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid sulfate oxoanion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-sulfate, obtained by deprotonation of the sulfo group. Its functional parent is 2-hydroxy-17beta-estradiol. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>COc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A tryptamine alkaloid that is N,N-dimethyltryptamine substituted by a methoxy group at position 5. It has the role of hallucinogen. It has the role of plant metabolite. Its functional parent is bufotenin. It is also related to or classified as aromatic ether, tryptamine alkaloid, tertiary amino compound.
The molecule <smiles>O[C@@H]1[C@H](O)[C@@H](OP([O-])([O-])=O)[C@H](OP([O-])([O-])=O)[C@@H](O)[C@@H]1OP([O-])([O-])=O</smiles> is hexaanion of 1D-myo-inositol 1,4,5-trisphosphate arising from glabal deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as inositol phosphate oxoanion.
The molecule <smiles>O(C=1C=2C(CN)=CNC2C=CC1)C</smiles> is an aminoalkylindole that is 3-(aminomethyl)indole in which the hydrogen at position 4 has been replaced by a methoxy group. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as aromatic ether, aminoalkylindole.
The molecule <smiles>CCCC[C@H]([C@H]([C@H](C[C@H](C[C@@H](CCCC[C@H](C[C@@H](C(C)=O)O)O)O)C)O)O)C</smiles> is A pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has the role of bacterial xenobiotic metabolite. It is also related to or classified as ketone . It is also related to or classified as secondary alcohol . It is also related to or classified as pentol .
The molecule <smiles>FC(F)(F)C(F)(F)N1C(F)(F)C(F)(F)C(F)(F)C(F)(F)C1(F)F</smiles> is perfluoro-N-ethylpiperidine. Its functional parent is N-ethylpiperidine. It is also related to or classified as organofluorine compound .
The molecule <smiles>CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)CO</smiles> is A fluorinated steroid that is flunisolide in which the hydrogen at position 9 is replaced by fluorine. A corticosteroid with glucocorticoid activity, it is used (both as the anhydrous form and as the dihydrate) in creams, gels and ointments for the treatment of various skin disorders. It has the role of anti-inflammatory drug. It has the role of antipruritic drug. It is also related to or classified as primary alpha-hydroxy ketone .   It is also related to or classified as 11beta-hydroxy steroid .     It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 21-hydroxy steroid, 20-oxo steroid, organic heteropentacyclic compound, fluorinated steroid, cyclic ketal.
The molecule <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)[C@H](C1)O)C</smiles> is Libertalide E. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N3CCC[C@H]3C(=O)N1)CC4=CC=CC=C4)CC(=O)N)C(C)C)CC5=CN=CN5)CC(=O)N)CC6=CC=CC=C6)O</smiles> is a homodetic cyclic peptide composed of L-asparaginyl, L-phenylalanyl, L-prolyl, L-threonyl, L-histidyl and L-valyl residues linked in a sequence. It is isolated from the seeds of Annona montana and has been shown to exhibit anti-inflammatory activity. It has a role as a metabolite and an anti-inflammatory agent.
The molecule <smiles>CC(N)CC(N)C(O)=O</smiles> is A diamino acid consisting of pentanoic acid having the amino substituents placed in the 2- and 4-positions. It is a conjugate acid of 2,4-diaminopentanoate. It is also related to or classified as diamino acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@]2(CC(C1)=O)[H])[H])(CC[C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)[H])C)[H])C</smiles> is A steroid glucosiduronic acid that is 5alpha-dihydrotestosterone having a single beta-D-glucuronic acid residue attached at position 17. It has the role of human urinary metabolite. Its functional parent is 17beta-hydroxy-5alpha-androstan-3-one. It is a conjugate acid of 5alpha-dihydrotestosterone 17-O-(beta-D-glucuronide)(1-). It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as steroid glucosiduronic acid.
The molecule <smiles>C12=C(C=C(C(=C1)C)C)N(C=3C(=N2)C(NC(N3)=O)=O)C[C@@H]([C@H](O)[C@H](O)COP(O)([O-])=O)O.[Na+]</smiles> is riboflavin sodium phosphate. Its functional parent is riboflavin. It is also related to or classified as vitamin B2, ribitol phosphate.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3(CC[C@@]2(C[C@@H](C1)OS([O-])(=O)=O)[H])[H])(CC[C@@]4([C@H](C)CCC([O-])=O)[H])[H])C)[H])C</smiles> is A steroid sulfate oxoanion obtained by deprotonation of the carboxylic acid and sulfate functions of lithocholic acid sulfate; major species at pH 7.3. It is also related to or classified as steroid sulfate oxoanion.
The molecule <smiles>O=C1O[C@@]2(C=C[C@H]3C[C@@](O)(C)CC[C@@H]3[C@@]2(C)CC1)C</smiles> is Libertalide D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1C=CC(=O)N1CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is N-(2-ferrocenylethyl)maleimide. Its functional parent is maleimide. It is also related to or classified as pyrroles, ferrocenes, maleimides.
The molecule <smiles>CCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of nonanoic acid. Its functional parent is coenzyme A. Its functional parent is nonanoic acid. It is a conjugate acid of nonanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>O(C(CC(OCCCC)=O)(CC(OCCCC)=O)C(OCCCC)=O)C(=O)C</smiles> is Acetyl tributyl citrate. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>O[C@]1([C@H](CCCC1)CN)C2=CC(O)=CC=C2</smiles> is N,N,O-Tridesmethyltramadol.  It is also related to or classified as alkylbenzene . It is also related to or classified as ring assembly.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(CC)O</smiles> is A docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z)-20-hydroxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (4Z,7Z,10Z,13Z,16Z)-docosapentaenoate. It is also related to or classified as hydroxydocosapentaenoate.
The molecule <smiles>C=1C=C(C=C2C1[C@]3(CC[C@@]4([C@H](CC[C@]4([C@@]3([C@@H](C2)CCCCCCCCCS(=O)CCCC(C(F)(F)F)(F)F)[H])[H])O)C)[H])O</smiles> is A 3-hydroxy steroid that is 17beta-estradiol in which the 7alpha hydrogen has been replaced by a nonyl group in which one of the hydrogens of the terminal methyl has been replaced by a (4,4,5,5,5-pentafluoropentyl)sulfinyl group. An estrogen receptor antagonist, it is used in the treatment of breast cancer. It has the role of antineoplastic agent. It has the role of estrogen receptor antagonist. It has the role of estrogen antagonist. It is also related to or classified as sulfoxide . It is also related to or classified as 17beta-hydroxy steroid .  It is also related to or classified as organofluorine compound . It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>O=C1C=C2[C@@]3(O)[C@@]([C@]4(C=5NC=6C=CC(=CC6C5C[C@@H]4CC3)CC=C(C)C)C)(CC[C@@H]2O[C@@H]1C(O)(C)C)C</smiles> is 9-prenylpaxilline. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CCN)N</smiles> is an aromatic ketone that is aniline substituted at position 2 by a 3-aminopropanoyl group. It has a role as a metabolite. It is a substituted aniline, a primary amino compound and an aromatic ketone.
The molecule <smiles>OS(=O)(=O)CCN1CCOCC1</smiles> is A Good's buffer substance, pKa = 6.15 at 20 degreeC. It is a conjugate acid of 2-(N-morpholino)ethanesulfonate. It is also related to or classified as organosulfonic acid . It is also related to or classified as MES.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc3c1nc(N)[nH]c3=O)O2</smiles> is molybdopterin guanine dinucleotide. It is a conjugate acid of molybdopterin guanine dinucleotide(3-). It is also related to or classified as molybdopterins, molybdopterin dinucleotide.
The molecule <smiles>O[C@@H]([C@@H](O)[C@H](O)C(O)=O)[C@@H](O)C(O)=O</smiles> is A hexaric acid resulting from formal oxidative ring cleavage of galactose. It has the role of human metabolite. It is a conjugate acid of galactarate(1-). It is a conjugate acid of galactaric acid anion. It is also related to or classified as hexaric acid.
The molecule <smiles>C=1(C(=CC=C(C1)C(C(O)=O)O)O)CC=C(C)C</smiles> is A 2-hydroxy monocarboxylic acid that is mandelic acid carrying dimethylallyl and hydroxy substituents at positions 3 and 4 respectively. Its functional parent is mandelic acid. It is a conjugate acid of 3-dimethylallyl-4-hydroxymandelate. It is also related to or classified as phenols . It is also related to or classified as 2-hydroxy monocarboxylic acid.
The molecule <smiles>O=C(N)[C@H]1OC(O)[C@H](NC(=O)C)[C@H]([C@@H]1O[C@H]2OC[C@H](NC(=O)C)[C@@H]([C@H]2NC(=O)C)NC(=O)C)NC(=O)C</smiles> is 2,3,4-triacetamido-2,3,4-trideoxy-L-arabinose. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\CC1C(C/C=C\C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,13Z,16Z,19Z)-10,11-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosatetraenoate, docosanoid anion.
The molecule <smiles>O[C@@H]1[C@@H](COP([O-])([O-])=O)OC([C@@H]1O)n1cnc(CC([O-])=O)c1</smiles> is trianion of [1-(5-phosphoribosyl)imidazol-4-yl]acetic acid arising from deprotonation of the carboxy and phosphate groups; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>OC(=O)C[As](O)(O)=O</smiles> is an organoarsonic acid that is methylarsonic acid in which one of the hydrogens of the methyl group is replaced by a carboxy group. It is a conjugate acid of arsonoacetic acid anion. It is also related to or classified as organoarsonic acid, monocarboxylic acid.
The molecule <smiles>O=C1O[C@]2([C@]([C@@H]3[C@](O)(C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> is Libertalide H. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)\C=C\C(O)=O.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1.[H]C(=O)Nc1cc(ccc1O)[C@H](O)CN[C@@H](C)Cc1ccc(OC)cc1</smiles> is A fumarate salt prepared from (S,S)-formoterol by reaction of one molecule of fumaric acid for every two molecules of (S,S)-formoterol. It is also related to or classified as fumarate salt.
The molecule <smiles>O=Nc1ccccc1</smiles> is A nitroso compound that is the nitroso derivative of benzene; a diamagnetic hybrid of singlet O2 and azobenzene. It has the role of xenobiotic metabolite. Its functional parent is benzene. It is also related to or classified as benzenes, nitroso compound.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\CC1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,16Z,19Z)-13,14-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosatetraenoate, docosanoid anion.
The molecule <smiles>COc1ccc2CC3N(CCc4cc5OCOc5cc34)Cc2c1OC</smiles> is A berberine alkaloid that is 5,8,13,13a-tetrahydro-6H-[1,3]dioxolo[4,5-g]isoquino[3,2-a]isoquinoline substituted by methoxy groups at positions 9 and 10. It is also related to or classified as berberine alkaloid, aromatic ether, oxacycle, organic heteropentacyclic compound.
The molecule <smiles>O=C1O[C@]2([C@]([C@@H]3[C@H](C[C@@](O)(C)CC3)[C@H]4[C@@H]2O4)(C)CC1)C</smiles> is Libertalide G. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\CC1C(C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,19Z)-16,17-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosatetraenoate, docosanoid anion.
The molecule <smiles>CN(N=O)C(N)=O</smiles> is A member of the class of N-nitrosoureas that is urea in which one of the nitrogens is substituted by methyl and nitroso groups. It has the role of alkylating agent. It has the role of mutagen. It has the role of carcinogenic agent. It has the role of teratogenic agent. It is also related to or classified as N-nitrosoureas.
The molecule <smiles>[H][C@]12Nc3nc(N)[nH]c(=O)c3N[C@@]1([H])C(S)=C(S)[C@@H](COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(N)nc1=O)O2</smiles> is molybdopterin cytosine dinucleotide. It is a conjugate acid of molybdopterin cytosine dinucleotide(3-). It is also related to or classified as thiol . It is also related to or classified as molybdopterins, molybdopterin dinucleotide.
The molecule <smiles>CCOP(=S)(OCC)Oc1ccc2c(C)c(Cl)c(=O)oc2c1</smiles> is coumaphos. It has the role of acaricide. It has the role of agrochemical. It has the role of avicide. It has the role of antinematodal drug. It has the role of EC 3.1.1.8 (cholinesterase) inhibitor. Its functional parent is chlorferron.  It is also related to or classified as organochlorine compound . It is also related to or classified as organothiophosphate insecticide, organic thiophosphate.
The molecule <smiles>C1CNCCN1</smiles> is an azacycloalkane that consists of a six-membered ring containing two nitrogen atoms at opposite positions. It has the role of anthelminthic drug. It is also related to or classified as piperazines, saturated organic heteromonocyclic parent, azacycloalkane.
The molecule <smiles>O=C(O)[C@@]1(O)[C@@]2(O[C@](CCC(=C)[C@@H](O)[C@@H](CC3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CC(O)C(CC(CC)C)C)O)C(=O)O</smiles> is Squalestatin U2. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@@H](CO)O[C@H]([C@@H]2O)n2cnc3c(ncnc23)N(C)C)cc1</smiles> is puromycin monoprotonated at the amino nitrogen. It is the predominant species at pH 7.3. It is a conjugate acid of puromycin. It is also related to or classified as organic cation.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\C/C=C\C/C=C\CC1C(CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,13Z,16Z)-19,20-epoxydocosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate.   It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as epoxydocosatetraenoate, docosanoid anion.
The molecule <smiles>CCC12C3C4C5C1[Fe]23451234C5C1C2C3C45</smiles> is ferrocene substituted on one of the cyclopentadienyl rings by an ethyl group. It is also related to or classified as ferrocenes.
The molecule <smiles>C1=CN=C(C=C1)C1=CC=CC=N1</smiles> is A bipyridine in which the two pyridine moieties are linked by a bond between positions C-2 and C-2'. It has the role of ferroptosis inhibitor. It has the role of chelator. It is also related to or classified as bipyridine .
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC(O)=C(O)C(O)=C4)C=C(O)C2O)C</smiles> is 6-Hydroxytricetin 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.