mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a alpha-L-arabinopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via  glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against  topoisomerase I and II. It has the role of metabolite. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as alpha-L-arabinopyranoside .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>COC1=CC(=CC(=C1O)O)/C=C/C(=O)NCCCN(CCCCNC(=O)/C=C/C2=CC(=C(C(=C2)OC)O)OC)C(=O)/C=C/C3=CC(=C(C(=C3)OC)O)O</smiles> is a spermidine hydroxycinnamic acid conjugate in which N-1 and N-5 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid and N-10 has formed an amide bond with sinapic acid. It derives from a ferulic acid and a trans-sinapic acid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C3=CN=CC=C3</smiles> is a sulfonamide in which the nitrogen is the piperidinyl nitrogen of a 2-(pyridin-3-yl)piperidin-1-yl group and the sulfonyl sulfur carries a 4-acetamidophenyl substituent. It is a sulfonamide, a member of acetamides, a member of piperidines and a member of pyridines.
The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(C)/C=C/C(OC)C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid C. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino tetrasaccharide consisting of three alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by two (1->2)- and one (1->3)-linkages, respectively. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[NH3+][C@H](CO)C([O-])=O</smiles> is A serine zwitterion obtained by transfer of a proton from the carboxy to the amino group of D-serine. It is also related to or classified as serine zwitterion .
The molecule <smiles>C[C@@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(-c2ccc(O)cc2)c(O[C@H]2OC[C@](O)(COC(C)=O)[C@@H]2O)c3=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is kaempferol attached to a 5-O-acetyl-alpha-D-apiofuranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerse I and II. It has the role of antineoplastic agent. It has the role of EC 5.99.1.2 (DNA topoisomerase) inhibitor. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of plant metabolite. Its functional parent is kaempferol. It is also related to or classified as alpha-L-rhamnoside .  It is also related to or classified as acetate ester . It is also related to or classified as glycosyloxyflavone . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)[C@H](C=C)OC(=O)C</smiles> is an acetate ester that is chavicol acetate substituted by an acetoxy group at position 1'. It has a role as a plant metabolite, a NF-kappaB inhibitor and an antineoplastic agent. It is an acetate ester and a phenylpropanoid. It derives from a chavicol.
The molecule <smiles>CCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 2-hydroxy fatty acid anion and a hydroxyoctanoate. It is a conjugate base of a 2-hydroxyoctanoic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[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](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]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](CO)O[C@H]1NC(=O)C[C@H](N)C(O)=O</smiles> is N(4)-{alpha-D-mannosyl-(1->6)-[alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->3)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosaminyl}-L-asparagine.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>[C@@H]1(CC[C@@H](O)CCCCC)[C@H]([C@H](C[C@H]1O)O)C/C=C\CCCC([O-])=O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 13,14-dihydroprostaglandin F2alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(C)/C=C/C=C(\C)C(OC)\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](C)O[C@H]2O[C@H]2[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino trisaccharide consisting of two alpha-L-fucosyl residues and an N-acetyl beta-D-glcosamine joined in a linear sequence by a (1->2)- and a (1->3)-linkage, respectively. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C[C@@H]1CC[C@H](C2=C1CCC(=C2)C)[C@H](C)CCC=C(C)C</smiles> is a carbobicylic compound that is 1,2,3,4,5,6-hexahydronaphthalene which is carrying a (6S)-2-methylhept-2-en-6-yl group at position 1 and methyl groups at positions 4R and 7. It is a carbobicyclic compound, a diterpene and an olefinic compound.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](Oc3c(oc4cc(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)cc(O)c4c3=O)-c3ccc(O)c(O)c3)O[C@H](CO)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A quercetin O-glycoside that is quercetin attached to a alpha-L-rhamnopyranosyl(1->2)-beta-D-galactopyranosyl residue at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via glycosidic linkages. It has been isolated from Vicia faba and Lotus edulis. It has the role of plant metabolite.  It is also related to or classified as alpha-L-rhamnoside . It is also related to or classified as beta-D-galactoside . It is also related to or classified as trihydroxyflavone, quercetin O-glycoside.
The molecule <smiles>C1CCC(CC1)NC2=NC(=NC3=C2NC=N3)NC4=CC=C(C=C4)N5CCOCC5</smiles> is a member of the class of purines that is 9H-purine in which the hydrogens at positions 2 and 6 are replaced by a [4-(morpholin-4-yl)phenyl]nitrilo group and a cyclohexylamino group, respectively. It has a role as an antineoplastic agent, a cell dedifferentiation agent, an adenosine A3 receptor antagonist and an Aurora kinase inhibitor. It is a member of purines, a member of morpholines, a secondary amino compound and a tertiary amino compound. It derives from a 9H-purine-2,6-diamine.
The molecule <smiles>C1C[NH+](CC[NH+]1CCCC2=CC=CC=C2)CCOC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F</smiles> is a organic cation obtained by protonation of the two tertiary amino functions of vanoxerine It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a vanoxerine.
The molecule <smiles>C[C@@H](C1=CN=C(C=C1)C(F)(F)F)[S@@](=NC#N)(=O)C</smiles> is a [methyl(oxido){1-[6-(trifluoromethyl)pyridin-3-yl]ethyl}-lambda(6)-sulfanylidene]cyanamide that has S configuration at both the sulfur atom and at the carbon attached to position 3 of the pyridine ring. It is an enantiomer of a (RC,RS)-sulfoxaflor.
The molecule <smiles>[Na+].[H][C@@]12CC[C@@]3(C)[C@@]([H])(CC(=O)\C3=C(\C)C(=O)\C=C\C(C)=C\C=C\C(C)(C)O)[C@@]1(C)CC[C@@H](OC(C)=O)[C@]2(C)C([O-])=O</smiles> is an organic sodium salt that is the monosodium of globostellatic acid A. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)COC(C)=O</smiles> is an amino disaccharide consisting of a 9-O-acetyl-N-glycoloylneuraminosyl residue linked alpha(2->6) to an N-acetylglucosamine moiety. It is also related to or classified as amino trisaccharide.
The molecule <smiles>C(C(NCCS([O-])(=O)=O)=O)CCCCCC/C=C\CCCCCCCC</smiles> is A fatty acid-taurine conjugate obtained by deprotonation of the sulfonate group of N-oleoyltaurine; major species at pH 7.3. It is also related to or classified as fatty acid-taurine conjugate(1-) .
The molecule <smiles>CC(C)[C@H]1CCC2=C[C@@H](C\C(C)=C\C\C=C(C)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid isolated from the leaves of Croton gratissimus. It has the role of metabolite.  It is also related to or classified as macrocycle . It is also related to or classified as diterpene lactone, cembrane diterpenoid.
The molecule <smiles>CCN(CC)S(=O)(=O)C1=CC=CC(=C1)NC(=O)C=CC2=CC(=CC=C2)[N+](=O)[O-]</smiles> is N-[3-(diethylsulfamoyl)phenyl]-3-(3-nitrophenyl)-2-propenamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@@H]1O)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O</smiles> is an amino tetrasaccharide that is beta-D-Galp-(1->3)-beta-D-GlcpNAc-(1->6)-alpha-D-GalpNAc in which the hydroxy group at position 3 of the alpha-D-GalpNAc moiety has been glycosylated by a beta-D-Galp group. It is an amino tetrasaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->3)-[beta-D-GlcpNAc-(1->6)]-alpha-D-GalpNAc.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H]([C@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1CCC3=O)C)O</smiles> is a pseudoguaianolide with anti-inflammatory activity isolated from the aerial parts of Inula hupehensis It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, a cyclic ketone, an organic heterotricyclic compound, a pseudoguaianolide and a secondary alcohol.
The molecule <smiles>CO[C@]1(Cc2c[nH]c3ccccc23)NC(=O)[C@@](NC1=O)(SC)[C@@H](C)O</smiles> is A member of the class of 2,5-diketopiperazines with an indole substituent. It is a microbial metabolite isolated from the mycelia of a liquid fermentation culture of the fungus, Bionectria byssicola and has been shown to exhibit antibacterial activity against Staphylococcus aureus. It has the role of metabolite. It is also related to or classified as organic sulfide .  It is also related to or classified as ether . It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as indoles.
The molecule <smiles>C(CCCCCCCCCCC)CC(=O)N(C)C</smiles> is A fatty amide obtained by formal condensation of the carboxy group of hexadec-9-enoic acid with dimethylamine. Skin and eye irritant. It has the role of epitope. Its functional parent is dimethylamine. Its functional parent is tetradecanoic acid. It is also related to or classified as fatty amide.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(=O)CO)(OC[C@H]1OC(O)[C@H](NC(C)=O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of an N-glycoloylneuraminyl residue linked alpha(2->6) to an N-acetylglucosamine moiety. It is also related to or classified as amino disaccharide.
The molecule <smiles>[NH3+][C@H](CO)C(O)=O</smiles> is the D-enantiomer of serinium. It is a conjugate acid of D-serine. It is also related to or classified as serinium .
The molecule <smiles>C1CC2=C(C1)SC3=C2C(=O)NC=N3</smiles> is 2,6,7,8-tetrahydrocyclopenta[2,3]thieno[2,4-d]pyrimidin-1-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[H][C@@]12CC[C@@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is alpha-glutinol. It has the role of metabolite. It is also related to or classified as organic hydroxy compound.
The molecule <smiles>CC1=CC(=CC(=C1)NCC(=O)O)C</smiles> is a glycine derivative whose structure comprises a glycine core carrying a N-(3,5-dimethylphenyl) substituent. It is a glycine derivative and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CC1=CC(=CC(=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 3 and 5. It derives from a benzoic acid. It is a conjugate acid of a 3,5-dimethylbenzoate.
The molecule <smiles>CN(C)c1ccc(cc1)C1=C([O-])C(C1=O)=C1C=CC(C=C1)=[N+](C)C</smiles> is A squaraine dye having two 4-dimethylaminophenyl substituents attached to the cyclobutane ring. It has the role of fluorochrome. It has the role of squaraine dye. It is also related to or classified as dimethylaniline, squaraine.
The molecule <smiles>CN1C(=O)[C@@]23Cc4ccc(cc4N2C(=O)[C@]1(CO)SS3)[N+]([O-])=O</smiles> is A pyrazinoindole with a disulfide bridge spanning a dioxo-substituted pyrazine ring. It is an antibiotic isolated from the microbial strains Sphingomonas and Aspergillus fumigatus, and exhibits cytotoxic activity against four human cancer cell lines: HCT-116, A549, AGS, and DU145. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of Aspergillus metabolite. It is also related to or classified as organic disulfide . It is also related to or classified as C-nitro compound, organic heterotetracyclic compound, pyrazinoindole.
The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](C[C@](C)(O)\C=C\C[C@@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 8. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as triol, diterpene lactone, cembrane diterpenoid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)([O-])OC[C@H](CO)O</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and octadecanoyl (stearoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-octadecanoyl-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)[NH3+])O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)O)C)OC(=O)C</smiles> is the organic cation formed by protonation of the amino group in 3'-N-debenzoyltaxol. It is the major microspecies at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a 3'-N-debenzoyltaxol.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)CO)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](O[C@H]([C@@H]([C@H]7O)NC(=O)C)O)CO)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)NC(=O)C)O)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino decasaccharide comprised of a hexasaccharide chain of beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked an alpha-L-fucosyl-(1->3)-[beta-D-galactosyl-(1->4)]-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino decasaccharide.
The molecule <smiles>CC(C)OC(=O)C1=C(N=CC=C1)N2CCN(CC2)C3=CC(=CC=C3)Cl</smiles> is 2-[4-(3-chlorophenyl)-1-piperazinyl]-3-pyridinecarboxylic acid propan-2-yl ester.   It is also related to or classified as isopropyl ester . It is also related to or classified as piperazines, pyridines.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)O</smiles> is dianion of UDP-N-acetyl-alpha-D-glucosamine arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a nucleotide-sugar oxoanion and an UDP-monosaccharide(2-). It is a conjugate base of an UDP-N-acetyl-alpha-D-glucosamine.
The molecule <smiles>NC[C@H](Cl)[C@@H](O)c1c[nH]c(N)n1</smiles> is girolline. It has the role of metabolite. It is also related to or classified as aralkylamine .
The molecule <smiles>[H+].C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is an organic cation obtained by protonation of alectinib. It is a conjugate acid of alectinib. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of beta-D-galactose having an alpha-L-fucosyl residue attached at the 2-position. It has a role as an epitope.
The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as triol, diterpene lactone, cembrane diterpenoid.
The molecule <smiles>C([C@H]([C@H](C([C@@H]([C@H](CO)O)O)O)O)O)O</smiles> is a heptitol that is heptane-1,2,3,4,5,6,7-heptol that has R-configuration at positions 2, 3, 4 and 5, and S-configuration at position 6.
The molecule <smiles>COC(=O)CCCCCC(C(=C)C(=O)O)C(=O)O</smiles> is a tensyuic acid that is itaconic acid which has been substituted at position 3 by a 5-(methoxycarbonyl)pentyl group. The (-)-isomer, isolated from Aspergillus niger FKI-2342. It has a role as an Aspergillus metabolite. It is a tensyuic acid, a methyl ester and a dicarboxylic acid.
The molecule <smiles>OP(=O)([O-])O[O]</smiles> is an inorganic radical anion, a phosphorus oxoanion and a monovalent inorganic anion. It is a conjugate acid of a (dioxido)trioxidophosphate(.2-).
The molecule <smiles>O1[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of a beta-D-mannopyranose residue and two 2-acetamido-2-deoxy-alpha-D-glucopyranose residues joined in sequence by (1->4) glycosidic bonds. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>COc1c(O)c2N(CCc2c2cc([nH]c12)C(=O)N1CCc2c1c(O)c(OC)c1[nH]c(cc21)C(=O)N1CC2CC22C1=CC(=O)c1[nH]cc(C)c21)C(C)=O</smiles> is an antibiotic isolated from the culture broth of Streptomyces sp. QM16 with potent cytotoxic activity against the human tumor cells. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, bridged compound, organonitrogen heterocyclic compound, cyclic ketone.
The molecule <smiles>Cl.C1OCCN(C1)C2CCN(CC2)C3=CC4=C(C=C3CC)C(C5=C(C4(C)C)NC=6C5=CC=C(C6)C#N)=O</smiles> is A hydrochloride obtained by combining alectinib with one molar equivalent of hydrochloric acid. Used for the treatment of patients with anaplastic lymphoma kinase-positive, metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CN(C)C1=C2C3=C(C(=O)N(C=N3)C4=CC=C(C=C4)OC)SC2=NC=C1</smiles> is 9-(dimethylamino)-3-(4-methoxyphenyl)-4-pyrido[1,2]thieno[3,4-d]pyrimidinone. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)[C@@]1(O)CCC2=C[C@@H](CC(=C)[C@H](O)CC[C@](C)(O)\C=C\1)OC2=O</smiles> is A  cembrane diterpenoid that is cembra-2E,8-(19),11Z-trien-20,10-olide substituted by hydroxy groups at positions 1, 4 and 7. It has been isolated from the leaves of Croton gratissimus. It has the role of metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as triol, diterpene lactone, cembrane diterpenoid.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])[O-])[NH3+])O)O)O</smiles> is an organophosphate oxoanion resulting from the deprotonation of the phosphate group of alpha-D-galactosamine 1-phosphate zwitterion. The major species at pH 7.3. It is a conjugate base of an alpha-D-galactosamine 1-phosphate zwitterion.
The molecule <smiles>C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C</smiles> is an androstane-3,17-dione with a 5beta-configuration. It has a role as a mouse metabolite. It is a 3-oxo-5beta-steroid and an androstane-3,17-dione.
The molecule <smiles>O1C=2C(C(=O)C(OC)=C1C3=CC=CC=C3)=C(O)C=C(O)C2C</smiles> is 5,7-Dihydroxy-3-methoxy-8-methylflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O1[C@@H](O[C@@H]2[C@H](O)[C@@H](O[C@H](O)[C@H]2O)C)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H]1CO</smiles> is an amino trisaccharide consisting of beta-D-galactopyranose, 2-acetamido-2-deoxy-beta-D-glucopyranose and beta-L-fucopyranose joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-GlcpNAc-(1->3)-beta-L-Fucp. Its functional parent is N-acetyllactosamine. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>[H][C@]1(CC[C@@H](CCCCCCCC2=C[C@H](C)OC2=O)O1)[C@@H](O)CC[C@@H](O)[C@H](O)CC\C=C/CCCCCCCCCCCC</smiles> is A member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as polyketide .   It is also related to or classified as secondary alcohol . It is also related to or classified as butenolide . It is also related to or classified as oxolanes, triol.