mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](CO)OCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A monoglyceride that is 1-oleoyl-sn-glycerol in which the hydroxyl hydrogen at position 2 is replaced by an arachidonyl group. Its functional parent is oleic acid. It is also related to or classified as monoacylglycerol . It is also related to or classified as ether lipid.
The molecule <smiles>CCCCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is the R-enantiomer of 2-hydroxyhexadecanoate. It is also related to or classified as 2-hydroxyhexadecanoate . It is also related to or classified as (2R)-2-hydroxy fatty acid anion .
The molecule <smiles>COC(\C=C\C(O)=O)=C/C(C)=C/C1CCCc2oc3ccc(O)cc3c12</smiles> is A monocarboxylic acid that is (2E,4Z,6E)-4-methoxy-6-methylhepta-2,4,6-trienoic acid substituted at position 7 by an 8-hydroxy-1,2,3,4-tetrahydrodibenzofuran-1-yl group. It has the role of metabolite. It is also related to or classified as phenols .  It is also related to or classified as enol ether . It is also related to or classified as dibenzofurans, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Oc1cc(=O)[nH]c2ccccc12</smiles> is A heteroaryl hydroxy compound that is 2-quinolone substituted at position 4 by a hydroxy group. It is also related to or classified as quinolone, heteroaryl hydroxy compound.
The molecule <smiles>NC(=O)Cc1cccc(C(=O)c2ccccc2)c1N</smiles> is A monocarboxylic acid amide that is amfenac in which the carboxylic acid group has been converted into the corresponding carboxamide. It is a prodrug for amfenac, used in eye drops to treat pain and inflammation following cataract surgery. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of prodrug. It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCOC(CO)CO</smiles> is A monoalkylglycerol that is glycerol which is substituted by a (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraen-1-yl group at position 2.  It is also related to or classified as 2-alkylglycerol . It is also related to or classified as endocannabinoid, monoalkylglycerol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C([O-])=O</smiles> is A hydroxy fatty acid anion that is the conjugate base of (R)-2-hydroxylignoceric acid, obtained by deprotonation of the carboxy group. It is also related to or classified as very long-chain fatty acid anion . It is also related to or classified as (2R)-2-hydroxy fatty acid anion .
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[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](O)[C@H](O)[C@H]4O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1</smiles> is A steroid saponin that is avenacoside B lacking the 26-O-glucosyl residue. It has the role of metabolite. Its functional parent is nuatigenin. Its functional parent is avenacoside B. It is also related to or classified as steroid saponin, tetrasaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\Cc1cc(O)cc(C)c1O</smiles> is the (R,R)-stereoisomer of 2-methyl-6-phytylhydroquinone. It has the role of metabolite. It is also related to or classified as 2-methyl-6-phytylhydroquinone .
The molecule <smiles>OC[C@@H]1O[C@H](O[C@@H]2CN[C@@H](C2)C(O)=O)[C@H](O)[C@H]1O</smiles> is an O(4)-glycosyl-L-hydroxyproline that is cis-L-hydroxylproline glycosylated by a beta-L-Araf moiety. Its functional parent is cis-4-hydroxy-L-proline. It is also related to or classified as O(4)-glycosyl-L-hydroxyproline, monosaccharide derivative, non-proteinogenic L-alpha-amino acid, L-proline derivative.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@H](O)CO</smiles> is A 3-acyl-sn-glycerol in which the acyl group is (9Z)-octadec-9-enoyl. Its functional parent is oleic acid. It is also related to or classified as 3-acyl-sn-glycerol . It is also related to or classified as 1-oleoylglycerol .
The molecule <smiles>CCc1cc2c(occ(-c3nc4ccccc4s3)c2=O)c(CN2CCCCC2)c1O</smiles> is A chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has the role of antineoplastic agent. It has the role of EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor.   It is also related to or classified as phenols . It is also related to or classified as chromones, piperidines, benzothiazoles.
The molecule <smiles>C[C@H]1[C@H]2[C@H](C[C@H]3[C@@H]4CC=C5C[C@H](CC[C@]5(C)[C@H]4CC[C@]23C)O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)O[C@]11CC[C@@](C)(CO)O1</smiles> is A steroid saponin that is avenacoside A lacking the 26-O-glucosyl residue. It has the role of metabolite. Its functional parent is nuatigenin. Its functional parent is avenacoside A. It is also related to or classified as steroid saponin, trisaccharide derivative, hexacyclic triterpenoid, spiroketal.
The molecule <smiles>CC1C(C=O)=CNC=C1C=O</smiles> is A dialdehyde in which the two carbaldehyde functions are at positions 3 and 5 of 4-methyl-1,4-dihydropyridine. Although the compound is an entity in its own right, the nitrogen of the dihydropyridine ring may also arise from the epsilon-amino group of a lysine residue within a protein [MDHDC-protein adduct; malonaldedehyde (synonym malondialdehyde) acetaldehyde (MAA)-protein adduct]. It has the role of epitope.  It is also related to or classified as dihydropyridine . It is also related to or classified as dialdehyde.
The molecule <smiles>Cc1ccc2c(oc3c(CC(O)=O)cccc3c2=O)c1C</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is replaced by a 5,6-dimethyl-9-oxoxanthen-4-yl group. It has the role of antineoplastic agent. It is also related to or classified as monocarboxylic acid, xanthones.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@H](O)[C@@H](COP(O)(=O)O[C@@H]1[C@@H]2O)O[C@H]3n1cnc2c(N)ncnc12</smiles> is A cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 2',5'-linkages. It is also related to or classified as cyclic purine dinucleotide, guanyl ribonucleotide, adenyl ribonucleotide.
The molecule <smiles>O=C1Oc2ccccc2Oc2ccccc12</smiles> is the simplest member of the class of  depsidones comprising of a heterotricyclic system that is 11H-dibenzo[b,e][1,4]dioxepine substituted by an oxo group at position 11. It is also related to or classified as organic heterotricyclic compound, depsidones.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](CO)OC(C)=O</smiles> is A 1-alkyl-2-acetylglycerol in which the 1-alkyl group is specified as palmityl (hexadecyl). Its functional parent is acetic acid. It is also related to or classified as 1-alkyl-2-acetyl-sn-glycerol . It is also related to or classified as 1-alkyl-2-acetylglycerol .
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of four deoxyadenosine, five deoxycytidine, six thymidine and three deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence T-C-A-A-C-C-G-A-T-T-T-C-G-G-T-T-A-C. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A racemate comprising equimolar amounts of 1-palmitoyl-3-oleoyl-sn-glycerol and 1-oleoyl-3-palmitoyl-sn-glycerol. It is also related to or classified as racemate.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3ccc(N)nc3=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of two deoxyadenosine, one thymidine and three deoxycytidine residues connected by 3'->5' phosphodiester linkages in the sequence TCAACC. It has the role of antigen. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3OP(O)(=O)OC[C@H]3O[C@H](C[C@@H]3O)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3cc(C)c(=O)[nH]c3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c3nc(N)[nH]c4=O)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3cc(C)c(=O)[nH]c3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)n3cnc4c3nc(N)[nH]c4=O)n3ccc(N)nc3=O)n3ccc(N)nc3=O)n3cnc4c(N)ncnc34)n3cnc4c(N)ncnc34)[C@@H](COP(O)(=O)O[C@H]3C[C@@H](O[C@@H]3CO)n3cnc4c3nc(N)[nH]c4=O)O2)c(=O)[nH]c1=O</smiles> is A single-stranded DNA oligonucleotide comprised of six deoxyadenosine, three deoxycytidine, four thymidine and five deoxyguanidine residues connected by 3'->5' phosphodiester linkages in the sequence GTAACCGAAATCGGTTGA. It is also related to or classified as single-stranded DNA oligonucleotide.
The molecule <smiles>CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3[C@@H](O)C[C@@]21C</smiles> is A tetracyclic triterpenoid sapogenin (isolated from ginseng and notoginseng) that is that is dammarane which is substituted by hydroxy groups at the 3beta, 6alpha, 12beta and 20 pro-S positions and in which a double bond has been introduced at the 24-25 position. It has the role of metabolite. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as sapogenin .    It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as tetracyclic triterpenoid, 12beta-hydroxy steroid, 6alpha-hydroxy steroid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxystearoyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]2cccc(c2)C([O-])=O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, diphosphate and carboxy groups of nicotinic acid-adenine dinucleotide phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)([NH3+])[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-4-epi-vancosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as docosanoyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c(Cl)c2</smiles> is an organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B. It is a conjugate acid of chloroorienticin B. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as (R)-2-hydroxybehenoyl. Its functional parent is docosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](OS([O-])(=O)=O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A galactosylceramide sulfate(1-) in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. It is also related to or classified as beta-D-galactosylceramide sulfate(1-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](O)C(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine in which the ceramide N-acyl group is specified as (R)-2-hydroxylignoceroyl. Its functional parent is (R)-2-hydroxylignoceric acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>[H][C@]12COC(=O)[C@]1([H])[C@H](C1=CC(OC)=C(O)C(OC)=C1)C1=C(C=C3OCOC3=C1)[C@H]2O[C@@H]1O[C@]2([H])CO[C@]([H])(O[C@@]2([H])[C@H](O)[C@H]1O)C1=CC=CS1</smiles> is A furonaphthodioxole that is a synthetic derivative of podophyllotoxin with anti-tumour activity; causes single- and double-stranded breaks in DNA and DNA-protein cross-links and prevents repair by topoisomerase II binding. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. Its functional parent is podophyllotoxin. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as phenols .  It is also related to or classified as gamma-lactone . It is also related to or classified as furonaphthodioxole . It is also related to or classified as thiophenes, aromatic ether, cyclic acetal, monosaccharide derivative.
The molecule <smiles>Nc1[n+]2cnc3n(cnc13)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@@H]2[C@H](O)[C@@H]3O)[C@@H](O)[C@H]1OP([O-])([O-])=O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of 2'-phospho-cyclic ADP-ribose. Its functional parent is cyclic ADP-beta-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)\C=C\CCCCCCCCCCCCC</smiles> is A D-galactosyl-N-acylsphingosine where the ceramide N-acyl group is docosananoyl and the D-galactosyl component has beta anomeric configuration. It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as N-acyl-beta-D-galactosylsphingosine .
The molecule <smiles>CS(C)=O.CC(=O)Nc1cccc(c1)-n1c2c(C)c(=O)n(C)c(Nc3ccc(I)cc3F)c2c(=O)n(C2CC2)c1=O</smiles> is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has the role of antineoplastic agent. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as addition compound.
The molecule <smiles>CCCCCCCCCCCCCC[C@H](O)C(O)=O</smiles> is the S-enantiomer of 2-hydroxypalmitic acid. It is a conjugate acid of (S)-2-hydroxyhexadecanoate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as 2-hydroxyhexadecanoic acid .
The molecule <smiles>COc1ccc(C[C@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> is the (R)-enantiomer of laudanine(1+). It is a conjugate acid of (R)-laudanine. It is also related to or classified as laudanine(1+) .
The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](Oc2ccccc2)O[C@@H]1COP([O-])([O-])=O</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of phenyl 5-phospho-alpha-D-ribofuranoside. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@@H]1[C@@H](CO)O[C@H](O[C@@H]2[C@H](O)C[C@@](O)(O[C@@H]2[C@H](O)CO)C(O)=O)[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 pentasaccharide consisting of an N-acetyl-alpha-D-galactosaminyl-(1->2)-beta-D-mannosyl-(1->4)-alpha-D-mannosyl-(1->5)-3-deoxy-alpha-D-manno-oct-2-ulosonic acid tetrasaccharide chain, to the alpha-D-mannosyl residue of which is also linked beta(1->2) a D-glucosyl residue. Epitope of Francisella tularensis. It has the role of epitope. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>OC(=O)\C=C/C(O)=O.OC(=O)\C=C/C(O)=O.CN(C)C\C=C\C(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1O[C@H]1CCOC1</smiles> is A maleate salt obtained by combining afatinib with two molar equivalents of maleic acid. Used for the first-line treatment of patients with metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It is also related to or classified as maleate salt.
The molecule <smiles>COC(=O)\C=C\C(=O)OC</smiles> is an enoate ester resulting from the formal condensation of both carboxy groups of fumaric acid with methanol. Used for treatment of adults with relapsing forms of multiple sclerosis. It has the role of antipsoriatic. It has the role of immunomodulator. Its functional parent is methanol. Its functional parent is fumaric acid. It is also related to or classified as methyl ester . It is also related to or classified as diester . It is also related to or classified as enoate ester .
The molecule <smiles>C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c(O)c3C(=O)N12</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of (4R,12aS)-7-hydroxy-4-methyl-6,8-dioxo-3,4,6,8,12,12a-hexahydro-2H-pyrido[1',2':4,5]pyrazino[2,1-b][1,3]oxazine-9-carboxylic acid with the amino group of 2,4-difluorobenzylamine. Used (as its sodium salt) for treatment of HIV-1. It has the role of HIV-1 integrase inhibitor. It is a conjugate acid of dolutegravir(1-). It is also related to or classified as secondary carboxamide .  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as difluorobenzene . It is also related to or classified as organic heterotricyclic compound.
The molecule <smiles>Cc1ccc(Oc2ccccc2-c2csc(N=C3NCCCN3)n2)c(C)c1</smiles> is A member of the class of  guanidines that is tetrahydropyrimidin-2(1H)-imine in which the hydrogen of the imino group is replaced by a thiazol-2-yl group which in turn is substituted by a 2-(2,4-dimethylphenoxy)phenyl group at position 4. It has been used for the topical treatment of fungal nail infections. It has the role of antifungal drug. It is also related to or classified as guanidines, aromatic ether, 1,3-thiazoles.
The molecule <smiles>C[C@@H]1CCO[C@H]2Cn3cc(C(=O)NCc4ccc(F)cc4F)c(=O)c([O-])c3C(=O)N12</smiles> is an organic anion that is the conjugate base of dolutegravir, obtained by deptotonation of the 7-hydroxy group. It is also related to or classified as organic anion.
The molecule <smiles>CNC(NCCSCc1csc(CN(C)C)n1)=C[N+]([O-])=O</smiles> is A member of the class of 1,3-thiazoles having a dimethylaminomethyl substituent at position 2 and an alkylthiomethyl moiety at position 4. It has the role of H2-receptor antagonist. It has the role of cholinergic drug. It has the role of anti-ulcer drug. It is also related to or classified as organic sulfide . It is also related to or classified as carboxamidine . It is also related to or classified as C-nitro compound, 1,3-thiazoles, tertiary amino compound.
The molecule <smiles>COC(=O)N(C)c1c(N)nc(nc1N)-c1nn(Cc2ccccc2F)c2ncccc12</smiles> is A carbamate ester that is the methyl ester of {4,6-diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}methylcarbamic acid. It is used for treatment of chronic thromboembolic pulmonary hypertension and pulmonary arterial hypertension. It has the role of antihypertensive agent. It has the role of soluble guanylate cyclase activator.  It is also related to or classified as organofluorine compound . It is also related to or classified as carbamate ester, aminopyrimidine, pyrazolopyridine.
The molecule <smiles>Br.Cc1ccc(Sc2ccccc2N2CCNCC2)c(C)c1</smiles> is A hydrobromide obtained by combining vortioxetine with one molar equivalent of hydrobromic acid. Used for treatment of major depressive disorder. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of serotonergic agonist. It has the role of serotonergic antagonist. It is also related to or classified as hydrobromide .
The molecule <smiles>Cc1ccc(Sc2ccccc2N2CC[NH2+]CC2)c(C)c1</smiles> is an organic cation that is the conjugate acid of vortioxetine, obtained by protonation of the secondary amino function. It is a conjugate acid of vortioxetine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O=C(Nc1ncc(Cc2cccc3ccccc23)s1)C1CCCCC1</smiles> is A monocarboxylic acid amide obtained by the formal condensation of cyclohexanecarboxylic acid with the amino group of 5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-amine. It has been shown to exhibit antifungal activity. It has the role of antifungal agent. Its functional parent is cyclohexanecarboxylic acid.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as naphthalenes, 1,3-thiazoles.
The molecule <smiles>COc1ccc(cc1OC)-c1cc(=O)c2c(OC)c(OC)c(OC)c(OC)c2o1</smiles> is A methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3' and 4' respectively. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is flavone. It is also related to or classified as methoxyflavone.
The molecule <smiles>COc1ccc(C[C@@H]2[NH+](C)CCc3cc(OC)c(OC)cc23)cc1O</smiles> is the (S)-enantiomer of laudanine(1+). It is a conjugate acid of (S)-laudanine. It is also related to or classified as laudanine(1+) .