mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O</smiles> is A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has the role of antibacterial drug. It is a conjugate acid of cefoxitin(1-). It is also related to or classified as cephalosporin . It is also related to or classified as cephamycin . It is also related to or classified as semisynthetic derivative, beta-lactam antibiotic allergen.
The molecule <smiles>CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N</smiles> is a member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide A zwitterion.
The molecule <smiles>NCCCC(O)(P(O)(O)=O)P(O)(O)=O</smiles> is A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has the role of EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor. It has the role of bone density conservation agent. It is a conjugate acid of alendronate(1-).  It is also related to or classified as 1,1-bis(phosphonic acid) . It is also related to or classified as primary amino compound.
The molecule <smiles>CNc1ccccc1C(O)=O</smiles> is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has the role of plant metabolite. Its functional parent is anthranilic acid. It is a conjugate acid of N-methylanthranilate. It is also related to or classified as aromatic amino acid.
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)CC4=NC=CS4</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-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>CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O</smiles> is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is a conjugate base of a C20 sphinganine 1-phosphate.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)O)O)O)O)O)O)O)O)OP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O</smiles> is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-).
The molecule <smiles>[S]</smiles> is sulfur atom. It has the role of macronutrient. It is also related to or classified as nonmetal atom . It is also related to or classified as chalcogen .
The molecule <smiles>C1(=C(C(C=CO1)=O)O)C</smiles> is 3-hydroxy-2-methyl-4-pyrone. It has the role of metabolite. It is also related to or classified as 4-pyranones.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. Its functional parent is alpha-D-galactose. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as glycosylgalactose.
The molecule <smiles>CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO</smiles> is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(S)-HPODE. It is an enantiomer of a 9(R)-HPODE(1-).
The molecule <smiles>CN1CCC2=C(C1)C(=C(C=C2)Cl)Cl</smiles> is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound.
The molecule <smiles>O=C1OC(C2=CC=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Phenylpyropene F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21</smiles> is A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is coumestan. It is also related to or classified as delta-lactone .  It is also related to or classified as coumestans . It is also related to or classified as polyphenol.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. 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(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO</smiles> is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)/C=C/C=O</smiles> is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It derives from an (E)-cinnamaldehyde.
The molecule <smiles>O=C1OC(=C(C)C2=C1C[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F</smiles> is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N</smiles> is a dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage. It has a role as a metabolite, an immunomodulator, an angiogenesis modulating agent and an antineoplastic agent. It derives from a L-glutamic acid and a L-tryptophan.
The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is also related to or classified as trans-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
The molecule <smiles>S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C</smiles> is QQH. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O</smiles> is A methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has the role of apoptosis inducer. It has the role of plant metabolite. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as 2'-hydroxyisoflavones . It is also related to or classified as 7-hydroxyisoflavones . It is also related to or classified as methoxyisoflavone.
The molecule <smiles>CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O</smiles> is a trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a matteucinol.
The molecule <smiles>O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C</smiles> is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has the role of antiviral drug. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C.[K+].[K+]</smiles> is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-).
The molecule <smiles>ClC[C@@H](O)C1=NOC(=O)C[C@@]2(S[C@@](C=CC(C=CC=CC=3N=C1OC3)=O)(C)CC2)[C@@]4(OC4)C(=O)O</smiles> is Largimycin A3. It is also related to or classified as epoxide . It is also related to or classified as carboxylic acid .
The molecule <smiles>CCC[C@H](O)CC(=O)OCC</smiles> is the (S)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate .
The molecule <smiles>CC(=O)C=C</smiles> is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.
The molecule <smiles>CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC</smiles> is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has the role of antiinfective agent. It is also related to or classified as acetate salt, antibiotic antifungal drug.
The molecule <smiles>O=C(O)/C=C/C=C/C(=C\C=C\C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> is Anthracobic acid B. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCC(C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid. It is a dicarboxylic acid dianion and an ethylmalonate. It is a conjugate base of an ethylmalonic acid.
The molecule <smiles>O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C</smiles> is Arigsugacin I. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C</smiles> is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule <smiles>CCC[C@@H](O)CC(=O)OCC</smiles> is the (R)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate .
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[[(8R,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C2=COC3=CC=CC=C3C2=O</smiles> is a simplest member of the class of isoflavones that is 4H-chromen-4-one in which the hydrogen at position 3 is replaced by a phenyl group.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (11Z,14Z)-icosadienoic acid. It is a long-chain fatty acyl-CoA and an unsaturated fatty acyl-CoA. It derives from an (11Z,14Z)-icosadienoic acid. It is a conjugate acid of an (11Z,14Z)-icosadienoyl-CoA(4-).
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)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1=CCCCC1=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of 6-oxocyclohex-1-ene-1-carbonyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCCCCC(O)=O</smiles> is A docosenoic acid having a cis- double bond at C-13. It is found particularly in brassicas - it is a major component of mustard and rapeseed oils and is produced by broccoli, Brussels sprouts, kale, and wallflowers. It is a conjugate acid of erucate. It is also related to or classified as docosenoic acid.
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)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10S)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C([O-])=O</smiles> is trianion of F420-0 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3. It is also related to or classified as ribitol phosphate, organophosphate oxoanion.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCCCCCCCCCCO</smiles> is a very long-chain primary fatty alcohol that is pentacosan-1-ol substituted by a methyl group at position 24. It derives from a pentacosan-1-ol. It derives from a hydride of a pentacosane.
The molecule <smiles>O=C(NC(C)(C)C)NC=1N=C2N=C(N=CC2=CC1C3=CC(OC)=CC(OC)=C3)N</smiles> is A member of the class of pyridopyrimidines that is pyrido[2,3-d]pyrimidine substituted by an amino group at position 2, 3,5-dimethoxyphenyl group at position 6, and by a (tert-butylcarbamoyl)nitrilo group at position 7. It is a selective ATP competitive inhibitor of the human fibroblast growth factor-1 receptor (FGFR1) tyrosine kinase with an IC50 of 52.4 nM. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as pyridopyrimidine .  It is also related to or classified as primary arylamine . It is also related to or classified as ureas, dimethoxybenzene, biaryl.
The molecule <smiles>CC(=O)\C=C\C=C(/C)C=O</smiles> is A heptadienal that is hepta-2,4-dienal substituted by an oxo group at position 6 and a methyl group at position 2. It is also related to or classified as enone . It is also related to or classified as methyl ketone, heptadienal.
The molecule <smiles>CC1=[NH+]CCC1</smiles> is an iminium ion obtained by protonation of the imino group of 2-methyl-1-pyrroline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of a 2-methyl-1-pyrroline.
The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=C(O)C=C3)C=C(O[C@@H]4OC[C@@H](O)[C@@H]([C@H]4O)O)C=C2O</smiles> is Naringenin-7-O-beta-D-xylopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H]C(CCCCCCCC)=C([H])CCCCCCCCCCCC(N)=O</smiles> is A primary fatty amide resulting from the formal condensation of the carboxy group of 13-docosenoic acid with ammonia. The double bond configuration is unspecified. It is also related to or classified as primary fatty amide .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)C3=NOC(=C3)C4=CC=CC=C4)[C@@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methyl-5-phenyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO)O</smiles> is a pyrimidine 2'-deoxyribonucleoside having beta-D-glucopyranosyloxymethyluracil (base J) as the nucleobase. It has a role as a eukaryotic metabolite. It is a pyrimidine 2'-deoxyribonucleoside and a beta-D-glucoside. It derives from a 5-hydroxymethyluracil.
The molecule <smiles>CC/C=C\\C/C=C\\C=C\\[C@@H](C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 11(R)-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It has a role as an algal metabolite, a human xenobiotic metabolite and an anti-inflammatory agent. It is an icosanoid anion, a long-chain fatty acid anion, a HEPE(1-) and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of an 11(R)-HEPE.
The molecule <smiles>O=C1C2=C(O)C3=C(C(O)C(O)(CC)CC3O)C(=C2C(=O)C=4C1=C(O)C=CC4)O</smiles> is alpha-Rhodomycinon. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>Cc1ccc2cc3c(ccc4ccccc34)c3CCc1c23</smiles> is A pentacyclic ortho- and peri-fused polycyclic arene consisting of a dihydrocyclopenta[ij]tetraphene ring system with a methyl substituent at the 3-position. It has the role of carcinogenic agent. It has the role of aryl hydrocarbon receptor agonist. It is also related to or classified as ortho- and peri-fused polycyclic arene.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=C(ON=C3C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)NC(=NC2=CC=CC=C2)N</smiles> is guanidine carrying a phenyl substituent on each of the two amino groups. It is used as an accelerator in the rubber industry. It has a role as an allergen.
The molecule <smiles>C1CN2CC3=CC4=C(C=C3[C@H]5[C@H]2C1=C[C@@H]([C@H]5O)O)OCO4</smiles> is an indolizidine alkaloid that is 3,12-didehydrogalanthan substituted by hydroxy groups at positions and 2 and a methylenedioxy group across positions 9 and 10. Isolated from Crinum asiaticum, it has been shown to exhibit antimalarial activity. It has a role as a protein synthesis inhibitor, an antimalarial, a plant metabolite and an anticoronaviral agent. It derives from a hydride of a galanthan.
The molecule <smiles>NC(CS(O)(=O)=O)C(O)=O</smiles> is an amino sulfonic acid that is the sulfonic acid analogue of cysteine. It has the role of animal metabolite. It is also related to or classified as alanine derivative, cysteine derivative, amino sulfonic acid, carboxyalkanesulfonic acid, non-proteinogenic alpha-amino acid.
The molecule <smiles>CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O</smiles> is A tetrasaccharide derivative that is a methyl tetraarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[N+]1([O-])CCC(=CC1)c1ccccc1</smiles> is 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine N-oxide. Its functional parent is 1-methyl-4-phenyl-1,2,3,6-tetrahydropyridine. It is also related to or classified as tertiary amine oxide . It is also related to or classified as tetrahydropyridine.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from (11R)-11-hydroxylauric acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from an ascr#20 and an (11R)-11-hydroxylauric acid.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@@H]([C@](O[C@H]([C@H]4O)O[C@H]5[C@@H]([C@](O[C@@H]([C@H]5O)O[C@H]6[C@](O[C@@](C[C@H]6O[C@@]7(C[C@H]([C@H]([C@](O7)([C@H](O)CO)[H])O)O)C(=O)O)(O)C(=O)O)([C@H](O)CO)[H])([C@H](CO)O)[H])OP(O)(=O)O)([C@@H](CO[C@H]8O[C@@]([C@H]([C@@H]([C@@H]8O)O)O)([C@@H](O)CO)[H])O)[H])OP(=O)(O)O)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O[C@@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O</smiles> is A branched ten-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, one 4-phospho-D-glycero-alpha-D-manno-heptose residue, one L-glycero-alpha-D-manno-heptose residue, one 4-phospho-L-glycero-alpha-D-manno-heptose residue and two Kdo residues, one of which is at the reducing end. The unit constitutes one of the core oligosaccharide structures of enterobacterial lipopolysaccharide obtained from E. coli strain O157. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)O)O)O)O</smiles> is a prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has a role as a human metabolite and a mouse metabolite. It is a prostaglandins Falpha and a monocarboxylic acid. It is a conjugate acid of a prostaglandin F2alpha(1-).
The molecule <smiles>O=C1N([C@@H](C(=O)N[C@H]1[C@H]([C@H](O)C)C)CC2=CC=CC=C2)C</smiles> is Sinulariapeptide E. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>NC(C[SeH])C(O)=O</smiles> is an alpha-amino acid that consists of alanine where one of the methyl hydrogens is substituted with a seleno group. It has the role of human metabolite. It is a conjugate acid of selenocysteinate(1-). It is also related to or classified as alpha-amino acid .