mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O)O[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O)C(=O)O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OP(=O)(O)OP(=O)(O)O)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative, comprising lipid A glycosylated with two 3-deoxy-D-manno-octulosonic acid (KDO) residues and having a diphosphate in place of the phosphate group at position 1 It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester. It derives from a lipid A (E. coli). It is a conjugate acid of a (Kdo)2-lipid A 1-diphosphate(7-) (E. coli).
The molecule <smiles>COc1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc2C(=O)c3cc(C)c(O)c(OC)c3C(=O)c2c1O</smiles> is aurantio-obtusin beta-D-glucoside. Its functional parent is aurantio-obtusin. It is also related to or classified as beta-D-glucoside . It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@H](CCCCCCCCCCC)CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)[C@H](CO)O)O)OP(=O)(O)OCCN)O)O)O)C(=O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)OP(=O)(O)OP(=O)(O)OCCN)NC(=O)C[C@@H](CCCCCCCCCCC)O)OC(=O)C[C@@H](CCCCCCCCCCC)O)O)NC(=O)C[C@@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC</smiles> is a lipid A derivative that consists of a linear trisaccharide phosphate comprising an L-glycero-alpha-D-manno-heptose residue phosphoethanolamine-substituted on O-3, another L-glycero-alpha-D-manno-heptose residue and a 3-deoxy-D-manno-oct-2-ulosonic acid (2-keto-3-deoxy-D-mannooctanoic acid, Kdo) in a (1->3), (1->5) sequence, with the Kdo residue at the reducing end connected via an alpha(2->6) linkage to a de-O-acylated lipid A. Corresponds to the de-O-acylated lipid A conjugate of the icsA mutant of the core oligosaccharide of Neisseria meningitidis. It is a member of lipid As, a dodecanoate ester and a tetradecanoate ester.
The molecule <smiles>CCCc1nc(C)c2n1[nH]c(nc2=O)-c1cc(ccc1OCC)S(=O)(=O)N1CCN(CC)CC1</smiles> is the sulfonamide resulting from formal condensation of the sulfo group of 4-ethoxy-3-(5-methyl-7-propylimidazo[5,1-f][1,2,4]triazin-4(1H)-one-2-yl)benzenesulfonic acid and the secondary amino group of 4-ethylpiperazine. It has the role of vasodilator agent. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It is also related to or classified as N-alkylpiperazine, imidazotriazine, N-sulfonylpiperazine.
The molecule <smiles>C(CCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 39:1 obtained by formal condensation of the carboxy group of docosanoic acid with the amino group of heptadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite. Its functional parent is docosanoic acid. Its functional parent is C17 sphingosine. It is also related to or classified as sphingomyelin 39:1 .
The molecule <smiles>Clc1ccc(-c2ccccc2)c(Cl)c1Cl</smiles> is A trichlorobiphenyl that is biphenyl in which the hydrogens at positions 2, 3, and 4 on one of the benzene rings are replaced by chlorines. It is also related to or classified as trichlorobenzene . It is also related to or classified as trichlorobiphenyl.
The molecule <smiles>Nc1ccc(cc1)S(=O)(=O)c1ccc(N)cc1</smiles> is A  sulfone that is diphenylsulfone in which the hydrogen atom at the 4 position of each of the phenyl groups is substituted by an amino group. It is active against a wide  range of bacteria, but is mainly employed for its actions against Mycobacterium leprae, being used as part of multidrug regimens in the treatment of all forms of leprosy. It has the role of antiinfective agent. It has the role of anti-inflammatory drug. It has the role of leprostatic drug. It has the role of antimalarial. Its functional parent is diphenyl sulfone. It is also related to or classified as sulfone . It is also related to or classified as substituted aniline.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is an organosulfonate oxoanion that is the conjugate base of taurodeoxycholic acid. It has a role as a human metabolite. It is a conjugate base of a taurodeoxycholic acid.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(OC4OC(C(O)C(O)C4O)CO)C3)C5=CC(O)=C(O)C=C5)CO)C6OC(C(O)C(O)C6OC(=O)/C=C/C7=CC(O)=C(O)C=C7)CO</smiles> is Quercetin 3-(2-caffeoylsophoroside) 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(CC(=O)N)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid. It derives from a glutaramic acid. It is a conjugate acid of a 2-oxoglutaramate.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</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 9Z-octadecenoyl (oleoyl) respectively; major species at pH 7.3. It is a conjugate base of a 1-hexadecanoyl-2-[(9Z)-octadec-9-enoyl]-sn-glycero-3-phospho-(1'-sn-glycerol).
The molecule <smiles>OC(=O)COC(CC(O)=O)C(O)=O</smiles> is the carboxymethoxy derivative of succinic acid. Its functional parent is succinic acid. It is a conjugate acid of 2-(carboxylatomethoxy)succinate(3-). It is also related to or classified as tricarboxylic acid.
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)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9R,10R)-12-[(2S)-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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C2CN(CN2C3=C(N1)N=C(NC3=O)N)C4=CC=C(C=C4)C(=O)NC(CCC(=O)[O-])C(=O)[O-]</smiles> is an ionic macromolecule consisting of (6R)-5,10-methylenetetrahydrofolate(2-) with an arbitrary number of glutamate residues attached as a polypeptide to the single existent one. It derives from a (6R)-5,10-methylenetetrahydrofolate(2-).
The molecule <smiles>O=C1O[C@@H]2O[C@@]32[C@@H]1C[C@](OC)([C@H]4CC(C[C@H]4[C@@H]3O)(C)C)C</smiles> is (1S,2S,3R,7S,8S,10S,13S)-2-hydroxy-8-methoxy-5,5,8-trimethyl-12,14-dioxatetracyclo[8.4.0.01,13.03,7]tetradecan-11-one. It is also related to or classified as epoxide . It is also related to or classified as carbonyl compound.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C2=O)C3=CC=CC=C3</smiles> is a cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has a role as a photosensitizing agent, a hapten and a drug allergen.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@H]1CCCCC(O)=O</smiles> is A prostanoid that is prostaglandin F1alpha lacking two methylenes in the carboxyalkyl chain and having inverted stereochemistry at the 8-position. Its functional parent is prostaglandin F1alpha. It is also related to or classified as prostanoid .
The molecule <smiles>C(CC[NH3+])CC(=O)C(=O)[O-]</smiles> is zwitterionic form of 6-amino-2-oxohexanoic acid arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a 6-amino-2-oxohexanoic acid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C4C(OC2C5=CC=C(O)C=C5)=CC(=[OH+])C=C4OC(=C3)C(O)=O)CO</smiles> is 5-Carboxypyranopelargonidin 3-O-beta-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H](C)[C@@H]1NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC2=CNC3=C2C=C(Cl)C=C3)NC(=O)C(NC(=O)[C@H](CCCN)NC1=O)C(O)C(N)=O)C(C)C</smiles> is A homodetic cyclic peptide found in several Streptomyces species, consisting of 3-hydroxyasparagine, L-ornithine, L-isoleucine, D-leucine, D-valine and 5-chloro-L-tryptophan joined in sequence in a cyclic arrangement by peptide linkages. It exhibits antibacterial properties. It has the role of antibacterial agent. It has the role of bacterial metabolite. It is also related to or classified as homodetic cyclic peptide, chloroindole.
The molecule <smiles>O=C(O)C[C@@H](O)/C=C/C=C/C=C/[C@H]([C@@H](O)[C@@H](C[C@H]([C@H](O)CC(=O)C1=CC=C(N)C=C1)C)C)C</smiles> is Mohangic acid A. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 34:1 obtained by formal condensation of the carboxy group of octadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite. Its functional parent is octadecanoic acid. Its functional parent is hexadecasphing-4-enine. It is also related to or classified as sphingomyelin 34:1 .
The molecule <smiles>O[C@H]1[C@]2([C@]([C@]3([C@](C1)(C(=O)CC3)C)[H])(CCC=4[C@@]2(CCC(=O)C4)C)[H])[H]</smiles> is 11b-Hydroxyandrost-4-ene-3,17-dione. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>Oc1cc(O)c2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A tetrahydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5, 7, 3' and 4' respectively. It is also related to or classified as tetrahydroxyflavanone, 3'-hydroxyflavanones.
The molecule <smiles>CC(=O)N(CCC[C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)N[C@@H](CO)C(=O)N[C@H]([C@@H]([C@@H]1[C@@H]([C@H]([C@@H](S1)N2C=CC(=N)N(C2=O)C)O)O)O)C(=O)O)N)O</smiles> is a member of the class of desferrialbomycins that is desferrialbomycin delta1 in which the oxo group at position 4 of the pyrimidone moiety is replaced by an imino group. The iron(III) complex of desferrialbomycin epsilon is the antibiotic albomycin epsilon. It is a conjugate acid of a desferrialbomycin epsilon(3-).
The molecule <smiles>OC[C@H]1O[C@H](C[C@@H]1O)N1C=NC2=C1N=CNC[C@H]2O</smiles> is A member of the class of coformycins that is coformycin in which the hydroxy group at position 2' is replaced with a hydrogen. It is a drug used for the treatment of hairy cell leukaemia. It has the role of antimetabolite. It has the role of antineoplastic agent. It has the role of EC 3.5.4.4 (adenosine deaminase) inhibitor. It has the role of Aspergillus metabolite. It has the role of bacterial metabolite. It is also related to or classified as coformycins.
The molecule <smiles>C1=2NC(C=C3N=C(C=C4NC(=CC5=NC(=C1)C(=C5CC(=O)[O-])CCC([O-])=O)C(=C4CC(=O)[O-])CCC(=O)[O-])C(=C3CC(=O)[O-])CCC(=O)[O-])=C(C2CC(=O)[O-])CCC(=O)[O-]</smiles> is A cyclic tetrapyrrole anion obtained by deprotonation of the carboxy groups of uroporphyrin I; major species at pH 7.3. It is also related to or classified as cyclic tetrapyrrole anion.
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)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)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 pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has a role as an epitope.
The molecule <smiles>CC(C)(CCC1=C(C=CC(=C1)C2=COC3=CC(=CC(=C3C2=O)O)O)O)O</smiles> is a member of the class of 7-hydroxyisoflavones that is isoflavone substituted by hydroxy groups at positions 5, 7 and 4' and a 3-hydroxy-3-methylbutyl moiety at position 3'. Isolated from the root barks of Brosimum utile, it exhibits cytotoxicity against cell lines like MCF7 (human breast carcinoma), PC3 (human prostate carcinoma), HT29 (human colon cancer) and human dermis fibroblasts. It has a role as a metabolite and an antineoplastic agent. It is a tertiary alcohol and a member of 7-hydroxyisoflavones.
The molecule <smiles>C(CCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCC)=O)COP(OCC[N+](C)(C)C)(=O)[O-]</smiles> is A sphingomyelin 33:1 obtained by formal condensation of the carboxy group of heptadecanoic acid with the amino group of hexadecasphingosine-1-phosphocholine. It has the role of Papio hamadryas metabolite. Its functional parent is heptadecanoic acid. Its functional parent is hexadecasphing-4-enine. It is also related to or classified as sphingomyelin 33:1 .
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#17, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#17.
The molecule <smiles>[H][C@@](C)(O)[C@](O)(C=O)[C@@]([H])(O)C=O</smiles> is streptose. Its functional parent is aldehydo-L-lyxose. It is also related to or classified as deoxypentose .
The molecule <smiles>COC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=O</smiles> is A colchicine that has (S)-configuration. It is a secondary metabolite, has anti-inflammatory properties and is used to treat gout, crystal-induced joint inflammation, familial Mediterranean fever, and many other conditions. It has the role of mutagen. It has the role of gout suppressant. It has the role of anti-inflammatory agent. It is also related to or classified as colchicine . It is also related to or classified as alkaloid .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is an (R)-3-hydroxyacyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (3R,8Z,11Z,14Z,17Z,20Z,23Z)-hydroxyhexacosahexaenoyl-CoA.
The molecule <smiles>C[C@H](C(=O)O)O[C@@H]1[C@H]([C@@H]2OC[C@H]([C@H]1O)O2)NC(=O)C</smiles> is an anhydrohexose derivative that is the 1,6-anhydro-derivative of N-acetyl-beta-muramic acid. It derives from a N-acetyl-beta-D-muramic acid. It is a conjugate acid of a 1,6-anhydro-N-acetyl-beta-muramate.
The molecule <smiles>Clc1ccc(Cl)c(-c2ccccc2)c1Cl</smiles> is A trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is also related to or classified as trichlorobenzene . It is also related to or classified as trichlorobiphenyl.
The molecule <smiles>N=1C(=CC=C(C1COCCOC)C(=O)C=2C([C@H]3CC[C@@H](C2O)C3)=O)C(F)(F)F</smiles> is A member of the class of pyridines that is pyridine which is substituted at positions 2, 3, and 6 by (2-methoxyethoxy)methyl, (2-hydroxy-4-oxobicyclo[3.2.1]oct-2-en-3-yl)carbonyl, and trifluoromethyl groups, respectively. It is a broad-spectrum herbicide developed by Syngenta and used for the pre- and post-emergence control of weeds in corn. It has the role of carotenoid biosynthesis inhibitor. It has the role of herbicide. It has the role of agrochemical. It is also related to or classified as ether .  It is also related to or classified as enol .  It is also related to or classified as organofluorine compound . It is also related to or classified as enone . It is also related to or classified as pyridines, carbobicyclic compound, beta-diketone, aromatic ketone.
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)NCCCC[C@H](C(=O)O)N)C(=O)O)NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C</smiles> is a UDP-glycopeptide in which the glycopeptide component consists of N(6)-(N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine, joined to UDP via a glycosyl diphosphate bond. It is a conjugate acid of a N(6)-(UDP-N-acetyl-alpha-D-muramoyl-L-alanyl-D-gamma-glutamyl)-D-lysine(3-).
The molecule <smiles>C1COCCN1P(=O)(N2CCOCC2)OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is an organofluorine compound, a phosphinamidate and a member of morpholines. It has a role as a nonionic surfactant.
The molecule <smiles>C[C@H](CC/C=C(/C)\\CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a cholestanoid that is desmosterol carrying an additional hydroxy susbstituent at position 26. It has a role as a mouse metabolite and a human metabolite. It is a cholestanoid, a 3beta-hydroxy-Delta(5)-steroid, a 26-hydroxy steroid, a primary allylic alcohol and a C27-steroid. It derives from a desmosterol.
The molecule <smiles>CC1=C(C(=CC=C1)C(=O)O)C</smiles> is a dimethylbenzoic acid in which the two methyl groups are located at positions 2 and 3. It derives from a benzoic acid. It is a conjugate acid of a 2,3-dimethylbenzoate.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OC[C@@H]3[C@H](CC[C@H](O3)CCN(C1=O)C)OC)C</smiles> is LSM-41146. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)C1NC(=O)C(NC(=O)C2=C(OC(=N2)C2=CSC(=N2)C2=CSC(=N2)C2=C(C)OC(=N2)C2=COC(CNC1=O)=N2)C1=CC=CC=C1)C(C)CC</smiles> is an azamacrocycle obtained from a core peptide of sequence Phe-Ile-Ile-Gly-Ser-Thr-Cys-Cys encoded in the genome of several Streptomyces species. It exhibits potent cytotoxic activity against HCT116 and HOS cancer cells. It has the role of antineoplastic agent. It has the role of bacterial metabolite. It is also related to or classified as benzenes, heterodetic cyclic peptide, 1,3-thiazoles, 1,3-oxazoles, azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole which is substituted at positions 1, 3 and 5 by 4-sulfamoylphenyl, trifluoromethyl and 4-fluorophenyl groups, respectively. A selective cyclooxygenase 2 inhibitor, it is used in veterinary medicine to treat pain and inflammation in dogs with degenerative joint disease. It has a role as a non-steroidal anti-inflammatory drug, a cyclooxygenase 2 inhibitor and a non-narcotic analgesic. It is a sulfonamide, an organofluorine compound and a member of pyrazoles.
The molecule <smiles>COc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion that is the conjugate base of 2'-hydroxyformononetin, obtained by deprotonation of the 7-hydroxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CSCCC(C(=O)NC1=CC2=CC=CC=C2C=C1)N</smiles> is a methionine derivative that is the amide obtained by formal condensation of the carboxy group of methionine with the amino group of 2-naphthylamine. It is a N-(2-naphthyl)carboxamide, an amino acid amide and a methionine derivative.
The molecule <smiles>[H][C@]12C[C@@]3([H])[C@]4([H])CC=C5C[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@H](C)[C@@]1(CC[C@@H](C)CO1)O2</smiles> is A  sapogenin that is spirostan which is substituted by a hydroxy group at the 3beta position, contains a double bond at the 5-6 position, and has R- configuration at position 25. A natural product found in Dioscorea (wild yam) species, it is used as the starting point for the commercial synthesis of a number of steroids, including cortisone, pregnenolone and progesterone. It has the role of antiviral agent. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as sapogenin . It is also related to or classified as 3beta-sterol . It is also related to or classified as hexacyclic triterpenoid, spiroketal.
The molecule <smiles>CCOC(=O)C1(CCN(CC1)CCC(C#N)(c1ccccc1)c1ccccc1)c1ccccc1</smiles> is A piperidinecarboxylate ester that is the ethyl ester of difenoxin. It has the role of antidiarrhoeal drug. Its functional parent is difenoxin. It is also related to or classified as nitrile . It is also related to or classified as ethyl ester . It is also related to or classified as tertiary amine . It is also related to or classified as piperidinecarboxylate ester.
The molecule <smiles>O[C@]12[C@@]([C@@]3([C@@](CC1)(CC4=C3NC=5C4=CC6=C(C5)C=7[C@]([C@@H]6O)(C(OC(C7)(C)C)(C)C)[H])[H])C)(CC[C@@]8(O[C@@H]([C@H](O)C=C28)C(C)=C)[H])C</smiles> is 2,3,5,6,6a,7,9,9a,10,12,15,15b,15c,16,17,17a-Hexadecahydro-10,10,12,12,15b,15c-hexamethyl-2-(1-methylethenyl)-4bH-1-benzopyrano(5',6':6,7)indeno(1,2-b)pyrano(4',3':3,4)cyclopent(1,2-f)indole-3,4b,9-triol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(C(=O)O)N=C(N)NP(=O)(O)O</smiles> is a guanidinoacetate having a phospho group attached to the primary amino part of the guanidine moiety. It is a phosphoramide and a member of guanidinoacetic acids. It is a conjugate acid of a phosphonatoguanidiniumylacetate(2-).
The molecule <smiles>O[C@@H]1[C@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C1)[H])[H])(CC[C@@]2([C@@H](CCC(=O)NC(CC=5C=6C(NC5)=CC=CC6)C(O)=O)C)[H])[H])C</smiles> is Tryptophan conjugated cholic acid. It is also related to or classified as bile acid glycine conjugate.
The molecule <smiles>[H][C@]1(N[C@@H](C(O)=O)C(C)(C)S1)[C@H](NC(=O)Cc1ccccc1)C(=O)NCCCC</smiles> is an amide formed between benzylpenicillin and butylamine. Its functional parent is benzylpenicillin. It is a conjugate acid of benzylpenicilloyl-butylamine(1-). It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as thiazolidinemonocarboxylic acid.
The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)C(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-valine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(=S)[nH]1)C([O-])=O</smiles> is A L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a thioxo group. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as 1,3-dihydroimidazole-2-thiones . It is also related to or classified as amino-acid betaine, L-histidine derivative.
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)C)O)O)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)C)O)O)O)NC(=O)C)O)O</smiles> is an amino tetrasaccharide comprising an acetylated glucosamine residue and three alpha-L-rhamnose residues, one of which is at the reducing end.
The molecule <smiles>CC(CC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)C4CC[C@]5([C@H]4CC[C@@]6([C@@H]5CC[C@H]7[C@]6(CC[C@@H]8[C@@]7(CCCC8(C)C)C)C)C)C</smiles> is a bacterial hopanoid obtained by addition of an adenosyl group across the double bond of hopene. It has a role as a bacterial metabolite. It is a hopanoid and a member of adenosines.
The molecule <smiles>CCCCCC(CCCCCCCCCCCC(=O)[O-])O</smiles> is an hydroxy saturated fatty acid anion that is the conjugate base of 13-hydroxydecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 13-hydroxyoctadecanoic acid.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenyl glycosyl phosphate having alpha-D-galactopyranose as the glycosyl fragment. It is a conjugate acid of an alpha-D-galactosyl undecaprenyl diphosphate(2-).
The molecule <smiles>[B-]1(N2C(=CC(=C2C=C3[N+]1=C(C=C3)CCC(=O)NCCCCCC(=O)ON4C(=O)CCC4=O)C)C)(F)F</smiles> is a BODIPY dye and a pyrrolidinone. It has a role as a fluorochrome. It derives from a 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene.
The molecule <smiles>C(CCCCCCCCCC/C=C/C([O-])=O)C(C)C</smiles> is (2E)-isoheptadecenoate(1-).  It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.