mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@]1(NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)CN(C)C(=O)[C@]2([H])CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC</smiles> is A homodectic cyclic peptide made up from N-methylglycyl, L-phenylalanyl, N-methyl-L-tyrosyl, L-isoleucyl, L-leucyl, N-methyl-D-phenylalanyl and L-prolyl residues linked in sequence. It is an antimalarial drug isolated from the insect pathogenic fungus Cordyceps. It has the role of metabolite. It has the role of antimalarial.  It is also related to or classified as phenols . It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>COc1cc(C[C@H]2c3c(CC[N@+]2(C)CCCOC(=O)CCC(=O)OCCC[N@+]2(C)CCc4cc(OC)c(OC)c(OC)c4[C@H]2Cc2cc(OC)c(OC)c(OC)c2)cc(OC)c(OC)c3OC)cc(OC)c1OC</smiles> is the (1R,1'S,2S,2'R) isomer of 2,2'-[(1,4-dioxobutane-1,4-diyl)bis(oxypropane-3,1-diyl)]bis[6,7,8-trimethoxy-2-methyl-1-(3,4,5-trimethoxybenzyl)-1,2,3,4-tetrahydroisoquinolinium]. It is the meso-isomer which has a trans configuration at the 1 and 2 positions of the tetrahydroisoquinolinium rings. It is also related to or classified as quaternary ammonium ion .  It is also related to or classified as diester . It is also related to or classified as succinate ester.
The molecule <smiles>C(O)P(=O)(O)O</smiles> is a phosphonic acid having a hydroxymethyl group attached to the phosphorus. It has a role as an EC 3.11.1.3 (phosphonopyruvate hydrolase) inhibitor. It is a member of phosphonic acids and a one-carbon compound. It derives from a phosphonic acid. It is a conjugate acid of a hydroxymethylphosphonate(1-).
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1cc(O)c2ccccc2c1O</smiles> is A 2-demethylmenaquinol whose structure comprises a benzohydroquinone nucleus and a side chain of eight isoprenoid units. It is also related to or classified as 2-demethylmenaquinol.
The molecule <smiles>COC(F)(F)C(Cl)Cl</smiles> is an ether in which the two groups attached to the central oxygen atom are methyl and 2,2-dichloro-1,1-difluoroethyl. It has the role of non-narcotic analgesic. It has the role of inhalation anaesthetic. It has the role of hepatotoxic agent. It has the role of nephrotoxic agent. It is also related to or classified as ether . It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound .
The molecule <smiles>CC(C)C1=C[C@]23CC[C@H]4[C@@]5(CCC[C@@]4(C2=CC1=O)[C@H](O3)OC5)C</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a bridged compound and a cyclic terpene ketone.
The molecule <smiles>C#CCC(CC1=CN=C2C(=N1)C(=NC(=N2)N)N)C3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is a pteridine that is the N-4-[1-(2,4-diaminopteridin-6-yl)pent-4-yn-2-yl]benzoyl derivative of L-glutamic acid. Used for treatment of Peripheral T-Cell Lymphoma, an aggressive form of non-Hodgkins lymphoma. It has a role as an antineoplastic agent, an antimetabolite and an EC 1.5.1.3 (dihydrofolate reductase) inhibitor. It is a N-acyl-L-glutamic acid, a member of pteridines and a terminal acetylenic compound.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](C)O[C@@]([H])(O[C@@H]2C[C@H](O)C[C@@]3([H])CC[C@]4([H])[C@]([H])(CC[C@@]5(C)[C@@]4([H])C[C@]4([H])O[C@]6(CC[C@H](C)CO6)[C@@H](C)[C@]54O)[C@@]23C)[C@@H]1O[C@]1([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that consists of (1beta,3beta,5beta,25S)-spirostan-1,3,17-triol attached to a beta-D-glucopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-6-deoxy-beta-D-glucopyranosyl moiety at position 1 via a glycosidic linkage. It is isolated from the rhizomes of Convallaria majalis and exhibits significant cytotoxicity against human submandibular gland carcinoma (HSG) cells. It has the role of metabolite.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 17alpha-hydroxy steroid, steroid saponin, trisaccharide derivative.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4</smiles> is (2R,3R)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)[NH3+]</smiles> is the L-enantiomer of leucinium. It has a role as an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a plant metabolite. It is a conjugate acid of a L-leucine. It is an enantiomer of a D-leucinium.
The molecule <smiles>N[C@@H](CCCCNC(=O)[C@@H](N)CCS)C(O)=O</smiles> is an N(6)-acyl-L-lysine derivative in which the acyl group is L-homocysteinyl. It is also related to or classified as N(6)-acyl-L-lysine .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@@H](O[C@H](CO)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]2CO)O[C@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]2OC[C@H]2O[C@@H](O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3CO)O[C@H]3[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]3CO)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O[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]5NC(C)=O)[C@H]4O[C@@H]4O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@H]3NC(C)=O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is an amino oligosaccharide that is a branched tridecasaccharide in which two alpha-D-GalNAc-(1->3)-[alpha-L-Fuc-(1->2)]-beta-D-Gal-(1->4)-beta-D-GlcNAc-(1->2)-alpha-D-Man pentasaccharide units are linked (1->3) and (1->6) to the mannoose residue of a  beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc trisaccharide chain. It has the role of epitope. It is also related to or classified as galactosamine oligosaccharide, glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1=CC=C(C=C1)N2C=C(C(=N2)C3=CC=C(C=C3)Cl)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 3-(4-chlorophenyl)-1-phenylpyrazol-4-yl group. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic, an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor and an antineoplastic agent. It is a monocarboxylic acid, a member of pyrazoles and a member of monochlorobenzenes. It derives from an acetic acid. It is a conjugate acid of a lonazolac(1-).
The molecule <smiles>CCCC(C(C(=O)O)O)C(=O)O</smiles> is a dicarboxylic acid that is malic acid in which one of the hydrogens at position 3 is substituted by a propyl group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a 3-propylmalate(2-).
The molecule <smiles>O1C(OC2C(O)C(NC)C(OC)CC2N)C(N)CCC1CNC</smiles> is Sannamycin C. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CN1[C@@H](Cc2ccc(Oc3cc4cc(-c5ccc6c(NC(=O)C6(O)C[C@@H](NC(=O)C(=O)c6cc(Cl)c(O)c(Cl)c6)C(=O)N[C@@H](C(=O)N[C@H]4C(=O)N[C@@H](C1=O)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 3-hydroxy-2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor.    It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, indoles, polyphenol, cyclic ether.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[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)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a sialopentaosylceramide consisting of a alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-[alpha-Neu5Ac-(2->3)]-beta-D-Gal-(1->4)-beta-D-Glucosyl unit attached to a Cer(d18:1/24:1(15Z)). It has a role as a mouse metabolite.
The molecule <smiles>CC(=C)C1CCC(=CC1)C=O</smiles> is an aldehyde that is cyclohex-1-ene-1-carbaldehyde substituted by a prop-1-en-2-yl group at position 4. It has a role as a mouse metabolite, a human metabolite and a volatile oil component. It is an olefinic compound and an aldehyde.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A branched tetrasaccharide derivative consisting of beta-L-rhamnose having a 3-O-phosphono-beta-D-glucosyl-(1->4)-[alpha-L-rhamnosyl-(1->2)]-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as oligosaccharide phosphate, tetrasaccharide derivative.
The molecule <smiles>C[C@H]([C@@H]1C2=C(C(=O)C[C@]1(C)O)C(=C3C(=C2)C=CC(=C3O)C4=C(C5=C(C6=C(C=C5C=C4)[C@H]([C@@](CC6=O)(C)O)[C@@H](C)OC(=O)C)O)[O-])O)OC(=O)C</smiles> is a phenolate anion resulting from the deprotonation of the hydroxy group on the middle ring of one of the two dihydroanthracene groups of julichrome Q6-6. The major species at pH 7.3. It is a conjugate base of a julichrome Q6-6.
The molecule <smiles>OC[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is an alpha-D-glucoside consisting of D-glucitol having an alpha-D-glucosyl residue attached at the 4-position. Used as a sugar substitute. It has the role of metabolite. It has the role of laxative. It has the role of sweetening agent. Its functional parent is D-glucitol. Its functional parent is alpha-D-glucose. It is also related to or classified as alpha-D-glucoside . It is also related to or classified as glycosyl alditol.
The molecule <smiles>C(CCNCCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)O)N)CN</smiles> is the spermidine amide of glutathione. It has a role as an Escherichia coli metabolite. It derives from a spermidine. It is a conjugate base of a glutathionylspermidinium(2+).
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9R,10R)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]1(Cc2ccc(Oc3cc4cc(-c5ccc6C(C[C@@H](NC(=O)C(=O)c7cc(Cl)c(O)c(Cl)c7)C(=O)N[C@@H](C(=O)N[C@@]4([H])C(=O)N[C@@H](C(=O)N1C)c1cc(Cl)c(O)c(Cl)c1)c1cc(Cl)c(O)c(Cl)c1)C(=O)Nc6c5)c3O)cc2)C(=O)N[C@@H](C(O)=O)c1ccc(O)cc1</smiles> is A heterodetic cyclic peptide that is chloropeptin II in which the indole moiety is oxidised to the corresponding 2-oxindole. It is a HIV-1 integrase inhibitor isolated from Streptomyces. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor.    It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, indoles, polyphenol, cyclic ether.
The molecule <smiles>COC1=CC(=CC(=C1)O)/C=C/C2=C(C(=C(C=C2)O)OC)OC</smiles> is a stilbenoid that is trans-stilbene substituted by hydroxy groups at positions 3 and 4' and methoxy groups at positions 2', 3' and 5. Isolated from Pholidota yunnanensis, it exhibits inhibitory effects on production of nitric oxide. It has a role as a metabolite and an EC 1.14.13.39 (nitric oxide synthase) inhibitor. It is a member of methoxybenzenes, a polyphenol and a stilbenoid.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]2O[C@H]2[C@H](C)O[C@H](O)[C@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A trisaccharide composed of an alpha-L-rhamnosyl residue linked (1->2) to a beta-D-galactosyl residue which is in turn linked (1->4) to beta-L-rhamnose. It is also related to or classified as trisaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[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)C)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)O)NC(=O)C)O)O</smiles> is a branched amino pentasaccharide consisting of a tetrasaccharide chain of alpha-D-glucose, alpha-L-rhamnose, N-acetyl-beta-D-glucosamine and alpha-L-rhamnose residues linked sequentially (1->4), (1->3) and (1->2), to the non-reducing rhamnose residue of which is also linked (1->3) a further alpha-L-rhamnose residue. Derived from the Shigella liposaccharide O-antigen, it shows antigenic properties. It has a role as an antigen.
The molecule <smiles>CC(=O)N[C@H]1[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A linear amino trisaccharide comprised of two beta(1->4)-linked galactose residues linked beta(1->3) to N-acetyl-alpha-D-galactosamine. It is also related to or classified as galactosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>CCN(CC)C(=S)[S-].CCN(CC)C(=S)[S-].[Zn+2]</smiles> is a dithiocarbamate salt that is the zinc salt of diethyldithiocarbamic acid. It is an accelerator and activator for natural rubber. It has a role as an antifungal agrochemical. It is a dithiocarbamate salt and a zinc molecular entity. It contains a diethyldithiocarbamate and a zinc(2+). It derives from a diethyldithiocarbamic acid.
The molecule <smiles>OC(=O)C(CCCCC)C=C</smiles> is 2-amyl 3-butenoic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[H][C@]1(COc2cc(C)ccc2[C@H]1O)c1ccccc1OC</smiles> is A member of the class of isoflavans that is isoflavan with a hydroxy group at position 4, a methyl group at position 7 and a methoxy group at position 2'   (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has the role of metabolite. It has the role of anti-inflammatory agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, hydroxyisoflavans, methoxyisoflavan.
The molecule <smiles>C[C@@H]1[C@H](C[C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-glucose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a CDP-3,6-dideoxy-alpha-D-glucose.
The molecule <smiles>C[C@H]1CC[C@@H](O[C@H]1[C@@H](C)C(=O)O)C[C@@H]2C[C@H]([C@H]([C@@]3(O2)[C@@H](C[C@@](O3)(C)[C@H]4CC[C@@](O4)(C)[C@H]5[C@H](C[C@@H](O5)[C@@H]6[C@H](C[C@H]([C@@](O6)(CO)O)C)C)C)C)C)OC</smiles> is a polyether antibiotic which affects ion transport and ATPase activity in mitochondria. It is produced by Streptomyces hygroscopicus. It has a role as an antimicrobial agent, an antibacterial agent, a potassium ionophore and a bacterial metabolite.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O[C@@H]7O[C@H](CO[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O[C@@H]8O[C@H](CO)[C@H](O)[C@H](O)[C@H]8O)[C@H](O)[C@H]7NC(C)=O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched glucosamine oligosaccharide comprising three beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via (1->3) head-to-tail linkages. It is also related to or classified as glucosamine oligosaccharide.
The molecule <smiles>CC(=CCC1=C2C(=C(C3=C1OC(C=C3)(C)C)OC)C(=C(C(=O)O2)C4=CC=C(C=C4)OC)O)C</smiles> is a hydroxycoumarin that is 2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one substituted by a hydroxy group at position 4, a methoxy group at position 5, 4-methoxyphenyl group at position 3 and two methyl groups at position 8 respectively. It has a role as a plant metabolite and an antiprotozoal drug. It is a hydroxycoumarin and a monomethoxybenzene.
The molecule <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@H](O)[C@@H](C)O[C@@H](O[C@@H]8[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]8O[C@@H]8[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]9[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]%10[C@H](O)[C@@H](C)O[C@@H](O[C@@H]%11[C@@H](CO)O[C@@H](O[C@H]%12[C@H](O)[C@H](O[C@@H]%13O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%13O)[C@H](O[C@@H]%12CO)O[C@@H]%12[C@H](O)C[C@@](O)(O[C@]%12([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]%12O[C@H](CO)[C@H](O)[C@H](O)[C@H]%12N)[C@H]%11O[C@H]%11O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%11O)[C@@H]%10NC(C)=O)O[C@@H]9C(N)=O)O[C@@H]8C(N)=O)[C@@H]7NC(C)=O)O[C@@H]6C(N)=O)O[C@@H]5C(N)=O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O</smiles> is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc dodecasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is also related to or classified as galactosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@@H]3CCC(=O)N3</smiles> is a 7 amino acid peptide fragment of neurotensin. It has a role as a human metabolite. It is a conjugate acid of a neurotensin (1-7)(1-).
The molecule <smiles>[H][C@]1(COc2cc(O)ccc2[C@H]1O)c1ccc(O)cc1OC</smiles> is A member of the class of isoflavans that is isoflavan with hydroxy substituents at positions 4, 7 and 4' and a methoxy group at position 2 (the 3R,4S stereoisomer). It is isolated from Caragana conferta and exhibits significant anti-inflammatory activity in the respiratory burst assay. It has the role of metabolite. It has the role of anti-inflammatory agent.  It is also related to or classified as secondary alcohol . It is also related to or classified as monomethoxybenzene, hydroxyisoflavans.
The molecule <smiles>COC1=CC(=C(C=C1)C(=O)O)NC(=O)C2=CC=CC=C2</smiles> is a member of the class of benzamides that results from the formal condensation of benzoic acid with the amino group of 4-methoxyanthranilic acid. It is a monocarboxylic acid, a member of benzoic acids and a member of benzamides. It derives from an anthranilic acid. It is a conjugate acid of a N-benzoyl-4-methoxyanthranilate.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)O[C@H](CO)[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](OP(O)(O)=O)[C@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an oligosaccharide phosphate consisting of beta-D-galactose having 3-O-phosphono-beta-D-glucosyl and alpha-L-rhamnosyl residues attached at positions 4 and 2 respectively. It is also related to or classified as oligosaccharide phosphate, trisaccharide derivative.
The molecule <smiles>[H]C(=O)N[C@@H]1[C@@H](C)O[C@@H](O[C@@H]2[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]3[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]4[C@H](O)[C@@H](C)O[C@@H](O[C@@H]5[C@@H](O)[C@H](NC([H])=O)[C@@H](C)O[C@H]5O[C@@H]5[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@@H]6[C@H](O)[C@@H](NC(C)=O)[C@@H](O[C@H]7[C@H](O)[C@@H](C)O[C@@H](O[C@@H]8[C@@H](CO)O[C@@H](O[C@H]9[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%10O)[C@H](O[C@@H]9CO)O[C@@H]9[C@H](O)C[C@@](O)(O[C@]9([H])[C@H](O)CO)C(O)=O)[C@@H](O[C@H]9O[C@H](CO)[C@H](O)[C@H](O)[C@H]9N)[C@H]8O[C@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@@H]7NC(C)=O)O[C@@H]6C(N)=O)O[C@@H]5C(N)=O)[C@@H]4NC(C)=O)O[C@@H]3C(N)=O)O[C@@H]2C(N)=O)[C@H](O)[C@H]1O</smiles> is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc octasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is also related to or classified as galactosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1=C(C(=O)NC(=O)N1)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O</smiles> is a C-nucleoside phosphate consisting of pseudouridine having a monophosphate group at the 5'-position. It derives from a pseudouridine. It is a conjugate acid of a pseudouridine 5'-phosphate(2-).
The molecule <smiles>C1CCN(CC1)CCCC(C2=CC=CC=C2)(C3=CC=CC=C3)O</smiles> is a tertiary alcohol that is butan-1-ol substituted by two phenyl groups at position 1 and a piperidin-1-yl group at position 4. It has a role as an antiemetic. It is a member of piperidines, a tertiary alcohol and a member of benzenes.
The molecule <smiles>COc1cc(C\C=C/Cc2cc(O)c(Br)c(O)c2)c(O)cc1Br</smiles> is an organobromine compound that is 2-bromobenzene-1,3-diol substituted at position 5 by a (2Z)-4-(4-bromo-2-hydroxy-5-methoxyphenyl)but-2-en-1-yl group. It is isolated from the Red Sea alga Colpomenia sinuosa and exhibits cytotoxicity towards P388, A549, HT-29 and CV-1 tumor cells. It has the role of metabolite. It has the role of antineoplastic agent.   It is also related to or classified as organobromine compound . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=CC=N3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)Br</smiles> is [(8R,9R,10R)-9-(4-bromophenyl)-6-(2-pyridinylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N)N</smiles> is a member of the class of mastopyrans that is a 14-amino acid polypeptide comprising isoleucyl, asparaginyl, leucyl, lysyl, alanyl, leucyl, alanyl, alanyl, leucyl, alanyl, lysyl, lysyl, isoleucyl, and leucinamide residues coupled in sequence. It is the major active component of the venom of the vespid wasp, Vespula lewisii and causes degranulation of mast cells. It has a role as an antimicrobial agent. It is a member of mastoparans and a peptidyl amide.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O[C@@H]4O[C@H](CO[C@@H]5O[C@H](CO)[C@@H](O[C@@H]6O[C@H](CO)[C@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A branched amino octasaccharide comprising two beta-D-galactosyl-(1->4)-[beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1->6)]-N-acetyl-beta-D-glucosamine tetrasaccharide units connected via a (1->3) linkage. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.