mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C(=O)(CC(=O)[C@H](O)[C@H](O)CO)O</smiles> is the 3-dehydro-2-deoxy derivative of D-gluconic acid. Its functional parent is D-gluconic acid. It is a conjugate acid of 3-dehydro-2-deoxy-D-gluconate. It is also related to or classified as ketoaldonic acid, hexonic acid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)O[C@H](CO)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched trisaccharide that is alpha-L-Fucp-(1->3)-alpha-D-Galp in which the hydroxy group at position 4 of the D-galactopyranose moiety has been glycosylated by an alpha-D-glucopyranosyl group. Its functional parent is alpha-D-Glcp-(1->4)-alpha-D-Galp. Its functional parent is alpha-L-Fucp-(1->3)-alpha-D-Galp. It is also related to or classified as trisaccharide.
The molecule <smiles>CC#CC#CC#C[C@@H]1O[C@H]1CO</smiles> is an epoxide substituted at position 2 by a hydroxymethyl group and at position 3 by a hepta-1,3,5-triyn-1-yl group (the 2S,3S)-diastereomer. It is isolated from  Trametes pubescens and exhibits antifungal properties. It has the role of metabolite. It has the role of antifungal agent. It is also related to or classified as primary alcohol . It is also related to or classified as epoxide .
The molecule <smiles>CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC</smiles> is a 3-sn-phosphatidyl-L-serine in which the two phosphatidyl acyl groups are specified as octanoyl. It is a 3-sn-phosphatidyl-L-serine and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphoserine(1-).
The molecule <smiles>CC1(C(=C(C(=O)O1)OCC2CC2)C3=CC=C(C=C3)S(=O)(=O)C)C</smiles> is an enol ether that is the cyclopropylmethyl ether of 3-hydroxy-5,5-dimethyl-4-[4-(methylsulfonyl)phenyl]furan-2-one. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine for the control of pain and inflammation associated with osteoarthritis in horses and dogs. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor, an antineoplastic agent and a non-narcotic analgesic. It is a butenolide, a sulfone, an enol ether and a member of cyclopropanes.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)C4=CC=NC=C4)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) that is the tetraanion of isonicotinyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)[C@H](O)C1=C</smiles> is A cytochalasan alkaloid found in Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as indoles, cytochalasan alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-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-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@@]3(C)CCC[C@H](C)[C@@]33O[C@H]3[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone that is the 5alpha-epoxy derivative of alantolactone. Isolated from the root extracts of Inula helenium, it exhibits antimycobacterial activity. It has the role of metabolite. It has the role of antimycobacterial drug. Its functional parent is alantolactone. It is also related to or classified as epoxide . It is also related to or classified as sesquiterpene lactone, naphthofuran.
The molecule <smiles>C(CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O)C(=O)O)C(=O)O)[C@@H](C(=O)O)N</smiles> is a phytochelatin that is a nonapeptide consisting of 4 units of gamma-Glu-Cys, with a glycyl unit at the C-terminus. It is a phytochelatin and an oligopeptide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid derived from linoleic acid. It has a role as an Arabidopsis thaliana metabolite, an antineoplastic agent, a PPARalpha agonist and a PPARgamma agonist. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a HODE. It derives from a linoleic acid.
The molecule <smiles>C(C#C)=O</smiles> is prop-2-ynal. It has the role of mouse metabolite. It is also related to or classified as ynal . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C[C@H]1[C@H]2[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@]22[C@@H](\C=C\C[C@H](C)\C=C(C)\C(=O)C(=O)CCC2=O)C2O[C@]12C</smiles> is A  cytochalasan alkaloid found in Chaetomium globosum and Chaetomium subaffine. It has the role of Chaetomium metabolite.  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 indoles, cytochalasan alkaloid.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)CC=C(C)C)C)C)O2</smiles> is Tolypocladin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(C(C(O)=O)C(=O)C(O)=O)C(O)=O</smiles> is 3-oxalomalic acid. It is a conjugate acid of 3-oxalomalate(3-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>[H][C@]1(O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@]1([H])O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])CC[C@@]2(C)[C@@]3([H])C[C@]3([H])O[C@@H](C=C(C)C)[C@H](O)[C@@H](C)[C@]23[H])C1</smiles> is A sterol 3-beta-D-glucoside that is 16,23-epoxycholest-24-ene-3,22-diol substituted by a 6-deoxy-alpha-L-mannopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage (the 3beta,5beta,16beta,22R,23S stereoisomer). Isolated from bulbs of Ornithogalum saundersiae, it exhibits inhibitory activity on proliferation of human peripheral blood lymphocytes. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as 22-hydroxy steroid, cyclic ether, cholestanoid, trisaccharide derivative.
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=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[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[C@@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O)O)O[C@@H]7[C@H]([C@H]([C@@H]([C@H](O7)CO)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O)O)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched tridecasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
The molecule <smiles>CSCCCC[C@@H](C(=O)O)NO</smiles> is an N-hydroxy-L-polyhomomethionine in which there are four methylene groups between the alpha-carbon and sulfur atoms. It is a N-hydroxy-L-polyhomomethionine and a N-hydroxydihomomethionine. It is a conjugate acid of a N-hydroxy-L-dihomomethioninate.
The molecule <smiles>ClC(Cl)=O</smiles> is an acyl chloride obtained by substitution of both hydrogens of formaldehyde by chlorine. Its functional parent is formaldehyde. It is also related to or classified as acyl chloride.
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)CC3=CC=CC=C3</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-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>CC(C)[C@@H](C)\C=C\[C@@H](C)[C@H]1CC[C@H]2C3=C[C@@H](O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@@]3(O)CC[C@]12C</smiles> is A 3beta-sterol that is ergosta-7,22-dien-3-ol substituted by additional hydroxy groups at positions 5, 6 and 9 (3beta,5alpha,6beta,22E stereoisomer). It has been isolated from the endophytic fungus, Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as 3beta-sterol . It is also related to or classified as 6beta-hydroxy steroid, 5alpha-hydroxy steroid, 9-hydroxy steroid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(Oc2c(C[C@H]1O)c(O)cc1O[C@@]3(Oc4cc(O)cc(O)c4[C@@]([H])([C@H]3O)c21)c1cc(O)c(O)c(O)c1)c1ccc(O)c(O)c1</smiles> is A proanthocyanidin that is a doubly linked dimer composed of (-)-epicatechin and (-)-epigallocatechin as its flavanol units. Isolated from the wood of Xanthoceras sorbifolium, it exhibits inhibitory activity towards HIV-1 protease. It has the role of metabolite. It has the role of HIV protease inhibitor. Its functional parent is (-)-epigallocatechin. Its functional parent is (-)-epicatechin. It is also related to or classified as proanthocyanidin.
The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O</smiles> is a quercetin O-glycoside that consists of quercetin attached to a (2'',3''-digalloyl)-beta-D-galactopyranosyl residue at position 3 via a glycosidic linkage. Isolated from Euphorbia lunulata, it exhibits insulin-like activity. It has a role as a plant metabolite. It is a beta-D-galactoside, a gallate ester and a quercetin O-glycoside.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCCC(=O)O)O</smiles> is an omega-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of glutaric acid. It has a role as a mouse metabolite. It derives from a coenzyme A. It is a conjugate acid of a glutaryl-CoA(5-).
The molecule <smiles>O([C@H]1[C@H]([C@]2([C@@]([C@@]3([C@](CC2)([C@@]4(C(=C[C@@H]3O)C([C@H](O[C@@H]5OC[C@@H](OC(=O)C)[C@H](OC(=O)C)C5O)CC4)(C)C)[H])C)[H])(C1)C)C)C(CCC=C(C)C)C)[C@@H]6O[C@H]([C@@H](O)[C@H](O)[C@@H]6O)COC(=O)C</smiles> is Hebevinoside XIV.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino decasaccharide comprised of a linear trisaccharide chain of a beta-D-glucose residue and two N-acetyl-beta-D-glucosamine residues, all connected by beta-linkages, to the mannose residue of which are (1->3)- and (1->6)-linked two trisaccharide branches each comprised of a beta-D-galactose residue, an N-acetyl-beta-D-glucosamine residue and an alpha-D-mannose residue, these connected sequentially by (1->3) and (1->2) linkages, together with an alpha-L-fucose residue (1->6)-linked to the reducing-end Nacetyl-beta-D-glucosamine residue. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino decasaccharide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C(=O)C3=C(O)C2)C4=CC=C(OC)C=C4)COC(=O)CC(OC)=O</smiles> is Biochanin A 7-(6-methylmalonylglucoside). It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>Oc1c(Br)cc(Br)cc1C(=O)Nc1ccc(Br)cc1</smiles> is A salicylanilide derivative with bromo- substituents at C-3 and C-5 of the salicylate moiety and at C-4 of the anilide moiety. Its functional parent is salicylanilide. It is also related to or classified as salicylanilides.
The molecule <smiles>C1=CC(=C(C=C1C(=O)CSC#N)O)O</smiles> is a member of the class of thiocyanates that is 3,4-dihydroxyacetophenone in which one of the methyl hydrogens has been replaced by the sulfur of a cyanosulfanediyl (-SC#N) group. It has been found to induce the expression of the endoplasmic reticulum chaperone protein GRP78 (78 kDa glucose-regulated protein, BiP, a highly conserved member of the 70 kDa heat shock protein family) leading to an attenuation of the unfolded protein response. It protects neuronal cells and retinal cells from endoplasmic reticulum (ER)-stress induced cell death. It is a member of thiocyanates, an aromatic ketone and a member of catechols.
The molecule <smiles>[H][C@@]1(C[C@]1([H])[C@@H](C)[C@@]1([H])CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)C(C)C</smiles> is A 3beta-sterol that consists of 24-methylcholest-6-en-3beta-ol with a peroxy group between positions 5 and 8 and a methylene group between positions 22 and 23. An antineoplastic agent isolated from  Sinularia sp. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as 3beta-sterol . It is also related to or classified as organic peroxide, cyclopropanes.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H](C3=CC[C@H]2C1)CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C</smiles> is an episterol ester obtained by formal condensation of the carboxy group of palmitoleic acid with the hydroxy group of episterol. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an episterol and a palmitoleic acid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#7. It derives from an oscr#7. It is a conjugate acid of an oscr#7-CoA(4-).
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is 1-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-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-16-yl]-3-propan-2-ylurea. 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](COP(O)(O)=O)O[C@@H]2OP(O)(=O)O[C@H]12</smiles> is A ribose bisphosphate that is the cyclic-1,2-phosphate derivative of 5-phospho-alpha-D-ribose. It is a conjugate acid of 5-phosphonato-alpha-D-ribose cyclic-1,2-phosphate(3-). It is also related to or classified as ribose bisphosphate.
The molecule <smiles>[H][C@@]1(O[C@H]2CC[C@]3(C)C4=CC[C@]5(C)[C@]([H])(CC[C@@]5([H])[C@]44OO[C@@]3(C2)C=C4)[C@H](C)\C=C\[C@H](C)C(C)C)O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A sterol 3-beta-D-glucoside that is ergosta-6,9,22-triene-3beta-ol with a peroxy group between positions 5 and 8 and is substituted by a beta-D-glucopyranosyl moiety at position 3 via a glycosidic linkage. Isolated from the fruit bodies of Chlorophyllum molybdites, it exhibits cytotoxicity against Kato III cells. It has the role of antineoplastic agent. It has the role of fungal metabolite.  It is also related to or classified as sterol 3-beta-D-glucoside . It is also related to or classified as organic peroxide, cholestanoid, monosaccharide derivative.
The molecule <smiles>C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.O.[Fe+3]</smiles> is a hydrate that is the monohydrate form of iron(III) citrate. It is an iron-based phosphate binder approved for hyperphosphataemia in patients with chronic kidney disease. It contains an iron(III) citrate.
The molecule <smiles>C1=CN=C(N=C1)[N-]S(=O)(=O)C2=CC=C(C=C2)N.[Ag+]</smiles> is a silver salt, a sulfonamidate and a member of pyrimidines. It has a role as an antimicrobial agent and an antibacterial drug. It contains a sulfadiazinate.
The molecule <smiles>c1ccc2ncccc2c1</smiles> is the simplest member of the quinoline class of compounds, comprising a benzene ring ortho fused to C-2 and C-3 of a pyridine ring. It is also related to or classified as quinolines, mancude organic heterobicyclic parent, azaarene, ortho-fused heteroarene.
The molecule <smiles>O[C@H]1[C@@H](O)[C@H](O[C@@H]1COP([O-])([O-])=O)OP([O-])([O-])=O</smiles> is A D-ribose 1,5-diphosphate(4-) in which the anomeric centre has alpha-configuration. It is also related to or classified as D-ribose 1,5-bisphosphate(4-) .
The molecule <smiles>O(C1=C(C(=C(C[C@H](N)C(O)=O)C=C1)C)C)C</smiles> is A non-proteinogenic L-alpha-amino acid that is L-tyrosine in which the hydrogens at positions 2 and 3 as well as the phenolic hydrogen are replaced by methyl groups.   It is also related to or classified as O,2,3-trimethyltyrosine . It is also related to or classified as L-tyrosine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C1Cc2ccccc2C2Cc3ccccc3CN12</smiles> is berbine. It is also related to or classified as berberine alkaloid, organic heterotetracyclic compound, isoquinoline alkaloid fundamental parent.
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-[[(3R,9S,10R)-12-[(2R)-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>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC[C@]1([H])[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)CCCC(C)C</smiles> is A cholestanoid that is cholest-6-ene substituted by a beta-hydroxy group at position 3 and a peroxy group between positions 5 and 8 (the 5alpha,8alpha stereoisomer). Isolated from the sea urchin Diadema setosum, it exhibits cytotoxicity against variuos cancer cell lines. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as 3beta-sterol . It is also related to or classified as organic peroxide, cholestanoid.
The molecule <smiles>C1=CC=C(C=C1)CC=NO</smiles> is an aldoxime resulting from the formal condensation of the aldehyde moiety of phenylacetaldehyde with hydroxylamine. It derives from a phenylacetaldehyde.
The molecule <smiles>C(CC(=O)[O-])[C@@H](C(=O)[O-])N</smiles> is an L-alpha-amino acid anion that is the dianion obtained by the deprotonation of the both the carboxy groups of L-glutamic acid. It is a glutamate(2-) and a L-alpha-amino acid anion. It is a conjugate base of a L-glutamate(1-). It is an enantiomer of a D-glutamate(2-).
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(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-(dimethylamino)butanamide. 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](COP([O-])([O-])=O)O[C@@H]2OP([O-])(=O)O[C@H]12</smiles> is an organophosphate oxoanion obtained by deprotonation of the phsophate OH groups of alpha-D-ribose 1,2-cyclic phosphate 5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O1[C@]2(C(OC)CC(C1(O)C(=O)C(=O)N3C(CCCC3)C(OC(C(C(O)CC(=O)C(C=C(CC(C[C@@H]2OC)C)C)CC=C)C)\C(=C\C4CC(O)[C@@H](O)CC4)\C)=O)C)[H]</smiles> is 31-O-Demethyltacrolimus. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1[C@H]([C@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is an L-altrofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as L-altrofuranose .
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@H]2OP(O)(=O)O[C@@H]12</smiles> is A 2',3'-cyclic purine nucleotide in which guanosine is used as the parent nucleoside. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2',3'-cyclic GMP(1-). It is also related to or classified as 2',3'-cyclic purine nucleotide.
The molecule <smiles>CC(C)=CC[C@H]1C[C@@]2(CC=C(C)C)C(=O)C(C(=O)c3ccccc3)=C(O)[C@](CC=C(C)C)(C2=O)C1(C)C</smiles> is an enone that is a tetraprenyl benzophenone derivative isolated from Rheedia gardneriana and Garcinia brasiliensis. It exhibits anti-allergic, antibacterial, trypanocidal and vasodilating activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of vasodilator agent. It has the role of trypanocidal drug. It has the role of anti-allergic agent. It has the role of anti-inflammatory agent. It is also related to or classified as enol .  It is also related to or classified as enone . It is also related to or classified as bridged compound, aromatic ketone.
The molecule <smiles>O1C=C1</smiles> is oxirene. It is also related to or classified as mancude organic heteromonocyclic parent, oxacycle, monocyclic heteroarene.
The molecule <smiles>C[C@@H]1[C@H]([C@H](C(O1)N2C=C(C(=NC2=O)N)F)OC(=O)C)OC(=O)C</smiles> is a member of the class of cytidines that is a metabolite of the drug capecitabine. It has a role as a marine xenobiotic metabolite. It is an organofluorine compound, a member of cytidines and an acetate ester.
The molecule <smiles>C1C(C2=CC=CC=C2N(C3=CC=CC=C31)C(=O)N)O</smiles> is a dibenzoazepine that is 5H-dibenzo[b,f]azepine, reduced across the C-10,11 positions and carrying a carbamoyl substituent at the azepine nitrogen and a hydroxy function at C-10. A voltage-gated sodium channel blocker with anticonvulsant and mood-stabilizing effects, it is related to oxcarbazepine and is an active metabolite of oxcarbazepine. It has a role as a sodium channel blocker, an anticonvulsant and a drug allergen. It is a carboxamide, a dibenzoazepine and a member of ureas. It derives from a carbamazepine.
The molecule <smiles>CP([O-])(=O)O[C@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and phosphonate OH groups of alpha-D-ribose 1-methylphosphonate 5-phosphate; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion, organophosphonate oxoanion.
The molecule <smiles>CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1</smiles> is A homodetic cyclic peptide containing L-Pro, D-Tyr, L-Ser, L-Asn and L-Gln as the amino acid residues. Isolated from an endophytic fungus, Epichloe typhina, it exhibits inhibitory activity toward the spore germination of Cladosporium phlei, a pathogenic fungus of the timothy plant. It has the role of antifungal agent. It has the role of fungal metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.