mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>ClC(Cl)(Cl)Cl</smiles> is A chlorocarbon that is methane in which all the hydrogens have been replaced by chloro groups. It has the role of hepatotoxic agent. It has the role of refrigerant.  It is also related to or classified as chlorocarbon . It is also related to or classified as chloromethanes.
The molecule <smiles>COC1=C2C3=C(C(=O)CC3)C(=O)OC2=C4[C@@H]5[C@H]6[C@H](O6)O[C@@H]5OC4=C1</smiles> is a member of the class of aflatoxins that is obtained by the formal epoxidation across the 8,9-double bond of aflatoxin B1. It has a role as a xenobiotic metabolite. It is an aflatoxin, an aromatic ether, an aromatic ketone, an epoxide and a cyclic ketal. It derives from an aflatoxin B1.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)[C@@H](CCCCCCCCCCCCCC)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A 2-hydroxyhexadecanoyl-CoA  that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-2-hydroxyhexadecanoic acid. Its functional parent is (R)-2-hydroxyhexadecanoic acid. It is a conjugate acid of (R)-2-hydroxyhexadecanoyl-CoA(4-). It is also related to or classified as 2-hydroxyhexadecanoyl-CoA .
The molecule <smiles>CO/N=C(/C1=CSC(=N1)N)\\C(=O)N[C@H]2[C@@H]3N(C2=O)C(=C(CS3)CN4C=CC(=N)N4CCO)C(=O)O</smiles> is a cephalosporin compound having [2-(2-hydroxyethyl)-3-imino-2,3-dihydro-1H-pyrazol-1-yl]methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. A 4th generation broad-spectrum cephalosporin. It is a member of 1,3-thiazoles, a member of pyrazoles and a cephalosporin.
The molecule <smiles>COCCNC(=O)C[C@H]1CC[C@H]2[C@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3R,6aS,8R,10aS)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diglyceride with myristoyl and oleoyl as the two acyl groups. It has a role as a Mycoplasma genitalium metabolite. It is a 1,2-diglyceride, a tetradecanoate ester and a diacylglycerol 32:1. It derives from an oleic acid.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(N)=N)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion arising from deprotonation of the carboxy group of N(alpha)-acetyl-L-arginine; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CN=CC=C3)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=CC=C1)NC(=O)O[C@H]2CCOC2)O)S(=O)(=O)C3=CC=C(C=C3)N</smiles> is a tetrahydrofuryl ester, a sulfonamide and a carbamate ester. It has a role as a HIV protease inhibitor and an antiviral drug.
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]2C(=O)[O-])O[C@@H]3[C@H](O[C@@H]([C@@H]([C@H]3O)NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)NC(=O)C)O)O)O)NC(=O)C</smiles> is an organophosphate oxoanion resulting from deprotonation of the carboxy and phosphate OH groups of alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-alpha-D-GlcNAc-undecaprenyl diphosphate; major species at pH 7.3. It is an organophosphate oxoanion, a monocarboxylic acid anion and a carbohydrate acid derivative anion. It is a conjugate base of an alpha-D-FucNAc4-(1->4)-beta-D-ManNAcA-(1->4)-D-GlcNAc-undecaprenyl diphosphate.
The molecule <smiles>CN(C[C@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
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)O[C@H]3[C@H]([C@@H]([C@H](O[C@@H]3O[C@@H]4[C@H](OC([C@@H]([C@H]4O)NC(=O)C)OP(=O)(O)OP(=O)(O)OC/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)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CO)C)O)O)C)O)O)O)O</smiles> is a polyprenyl phospho oligosaccharide consisting of undecaprenyl diphosphate and alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosamine components connected by a glycosyl diphosphate linkage. It is a conjugate acid of an alpha-D-rhamnosyl-(1->3)-alpha-D-rhamnosyl-(1->2)-alpha-D-rhamnosyl-(1->4)-N-acetyl-D-glucosaminyl undecaprenyl diphosphate(2-).
The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is a heptadecenoic acid in which the olefinic double bond is at the 2-3 position. It is a heptadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C(C(CCCCCC)C)C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is A hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylnonanoic acid. It is a conjugate acid of 3-methylnonanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as methyl-branched fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>C[C@@H]1[C@H](C[C@@H]([C@@H](O1)OC)O)O</smiles> is a methyl glycoside having beta-D-tyvelose as the glycoside component. It is a methyl glycoside and a monosaccharide derivative.
The molecule <smiles>COC(=O)C1CNCCC1O</smiles> is a piperidinecarboxylate ester that is the methyl ester of 4-hydroxypiperidine-3-carboxylic acid. It has a role as a metabolite. It is a piperidinecarboxylate ester and a secondary alcohol.
The molecule <smiles>C[NH+](C)CC([O-])=O</smiles> is an amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of N,N-dimethylglycine; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1CC2=CC=CC=C2C1</smiles> is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 (o)C) colourless liquid. It is a member of indanes and an ortho-fused bicyclic hydrocarbon.
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N[C@@H]2CO)CN(C(C)C)C(=O)C3=CC=CC=C3F</smiles> is LSM-40161. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C(COP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F</smiles> is a monoalkyl phosphate that is 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctan-1-ol in which the hydroxyl hydrogen is substituted by a phosphate group. It has a role as an environmental contaminant and a xenobiotic. It is a monoalkyl phosphate and an organofluorine compound.
The molecule <smiles>[K+].[K+].[K+].N#C[Fe-3](C#N)(C#N)(C#N)(C#N)C#N</smiles> is potassium hexacyanoferrate(3-). It is also related to or classified as potassium salt, hexacyanoferrate(3-) salt.
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@]11C[C@@H](C(C)=CC1)C2(C)C</smiles> is A sesquiterpene that is cedrane which has a double bond between positions 8 and 9. It has the role of volatile oil component. It has the role of human urinary metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as polycyclic olefin, bridged compound, carbotricyclic compound.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/SC)O</smiles> is an acyl-CoA thioester that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-(methylthio)acrylic acid. It is a conjugate acid of a 3-(methylthio)acryloyl-CoA(4-).
The molecule <smiles>C(=C/C=C(\C(=O)[O-])/C)/C([O-])=O</smiles> is 2-methyl-cis,cis-muconate. Its functional parent is cis,cis-muconate. It is also related to or classified as polyunsaturated dicarboxylic acid dianion .
The molecule <smiles>CC1=CC(=NC=C1)C2=NC=CC(=C2)C=O</smiles> is a member of the class of bipyridines that is 2,2'-bipyridine in which the hydrogens situated para to the ring nitrogens have been replaced by methyl and formyl groups. It is a member of bipyridines and an arenecarbaldehyde.
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)CC2=CC(=C(C(=C2)I)O)[N+](=O)[O-]</smiles> is the ester formed between N-hydroxysuccinimide and (4-hydroxy-5-iodo-3-nitrophenyl)acetic acid. It is a N-hydroxysuccinimide ester and a member of 2-nitrophenols. It contains a (4-hydroxy-3-iodo-5-nitrophenyl)acetyl group. It derives from a (4-hydroxy-3-iodo-5-nitrophenyl)acetic acid.
The molecule <smiles>CC1=C(O)C(=O)C2=C(C=C(O)C3=C2C(=O)C2=CC=CC(O)=C2C3=O)C1=O</smiles> is A member of the class of tetraphenes that is 1,4,7,12-tetrahydrotetraphene substituted by oxo groups at positions 1, 4, 7, and 12, by hydroxy groups at positions 2, 6 and 8, and by a methyl group at position 3. It is a natural product found in Streptomyces antibioticus ATCC 11891 which exhibits cytotoxicity against A549 human lung cancer cells, HepG2 liver cancer cells, and MCF-7 breast cancer cells. It has the role of antineoplastic agent. It has the role of bacterial metabolite.  It is also related to or classified as phenols . It is also related to or classified as p-quinones, angucycline antibiotic, tetraphenes.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)O)C(=O)N[C@H](CC(C)C)C(=O)O)NC(=O)CCC(=O)NCCCOCCOCCOCCCN</smiles> is a seven-membered oligopeptide comprising L-leucine, L-serine, L-glutamic acid, L-threonine, L-glutamic acid, L-threonine and D-leucine residues coupled in sequence, modified by insertion at the N-terminal position of the flexible and hydrophilic PEG chain 1,13-diamino-4,7,10-trioxatrideacne succinamic acid linker (Ttds).
The molecule <smiles>C[C@@H](CCC=C(C)C)CCO</smiles> is a citronellol that is oct-6-ene substituted by a hydroxy group at position 1 and methyl groups at positions 3 and 7 (the 3S-enantiomer). It is an enantiomer of a (R)-(+)-citronellol.
The molecule <smiles>[C@H](NC(=O)/C(/C1=CSC(=N1)N)=N\OC(C(=O)O)(C)C)([C@H](C)NS(O)(=O)=O)C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of aztreonam by the epsilon-amino group of the L-lysine molecule. Its functional parent is aztreonam. It is also related to or classified as L-lysine derivative.
The molecule <smiles>CN1C=CC=C1C(=O)NC(=O)COC(=O)C2=CC=CC=C2O</smiles> is 2-hydroxybenzoic acid [2-[[(1-methyl-2-pyrrolyl)-oxomethyl]amino]-2-oxoethyl] ester. Its functional parent is salicylic acid. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C([O-])=O)[C@H](O)[C@H](O)CO</smiles> is A monocarboxylic acid anion that is the conjugate base of alpha-N-acetylneuraminyl-(2->6)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosamine arising from deprotonation of the carboxylic acid function of the alpha-N-acetylneuraminyl residue. It is also related to or classified as N-acetyl-alpha-neuraminyl-(2->6)-beta-D-galactoside(1-) . It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as anionic ganglioside.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphing-4-enine in which the double bond is trans. It has a role as a human metabolite and a mouse metabolite. It is a conjugate base of a sphingosine(1+). It is an enantiomer of a L-erythro-sphingosine.
The molecule <smiles>CC(C)C(N)C(O)=O</smiles> is A branched-chain amino acid that consists of glycine in which one of the hydrogens attached to the alpha-carbon is substituted by an isopropyl group. It has the role of plant metabolite. It has the role of Daphnia magna metabolite. It is a conjugate acid of valinate.  It is also related to or classified as alpha-amino acid . It is also related to or classified as branched-chain amino acid.
The molecule <smiles>CCCC(C)C1(CC)C(=O)NC(=S)NC1=O</smiles> is A barbiturate, the structure of which is that of 2-thiobarbituric acid substituted at C-5 by ethyl and sec-pentyl groups. It has the role of anticonvulsant. It has the role of xenobiotic. It has the role of sedative. It has the role of intravenous anaesthetic. It has the role of environmental contaminant. It has the role of drug allergen. Its functional parent is 2-thiobarbituric acid. It is a conjugate acid of thiopental(1-). It is also related to or classified as barbiturates .
The molecule <smiles>CC(C)NC1=NC(=NC(=N1)OC)NC(C)C</smiles> is a methoxy-1,3,5-triazine that is 6-methoxy-1,3,5-triazine-2,4-diamine in which the one of the hydrogens of each amino group is substituted by an isopropyl group. It has a role as a herbicide, an environmental contaminant and a xenobiotic. It is a diamino-1,3,5-triazine and a methoxy-1,3,5-triazine. It derives from a 6-methoxy-1,3,5-triazine-2,4-diamine.
The molecule <smiles>Nc1ccc(cc1)-c1ccccc1</smiles> is an aminobiphenyl that is biphenyl substituted by an amino group at position 4. It has the role of carcinogenic agent. It is also related to or classified as aminobiphenyl.
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@@H]3CO</smiles> is (6S,7S,8S)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
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)C)C6OC(C(O)C(O)C6O)COC(=O)/C=C/C7=CC=C(O)C=C7</smiles> is Quercetin 3-(6'''-p-coumarylglucosyl)(1->2)-rhamnoside 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)OC(=O)C)C5=CC(=C(C=C5)O)O)O)O)O)O</smiles> is a quercetin O-glucoside that is the 2''-acetyl derivative of petiolaroside. Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a metabolite, a trypanocidal drug and a plant metabolite. It is a beta-D-glucoside, a quercetin O-glucoside, a trihydroxyflavone and an acetate ester. It derives from an alpha-L-rhamnopyranose and a petiolaroside.
The molecule <smiles>C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](OC3(C[C@H]2O)O[C@@H]4[C@H](O[C@H](C[C@]4(O3)C)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@@H]5OC)C)O[C@@H]6[C@H](O[C@H]([C@H]([C@H]6O)OC)O[C@H]7[C@@H]([C@H]8[C@H](CO7)O[C@@]9(O8)[C@H]1[C@H]([C@@]([C@H](O9)C)(C(=O)C)O)OCO1)OC(=O)C(C)C)COC)O)C)C)O)OC(=O)C1=C(C(=C(C(=C1OC)Cl)O)Cl)C</smiles> is an oligosaccharide derivative that is produced by Streptomyces viridochromogenes and exhibits antibiotic properties. It has a role as a bacterial metabolite and an antimicrobial agent. It is an ortho ester, an oxaspiro compound, a cyclic acetal, a benzoate ester, an oligosaccharide derivative, a dichlorobenzene, a member of phenols and a tertiary alpha-hydroxy ketone.
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC(CC2=CC=CC=C2)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of benzylpenicillin (penicillin G) by the epsilon-amino group of the L-lysine molecule. Its functional parent is benzylpenicillin. It is also related to or classified as L-lysine derivative.
The molecule <smiles>OC1C(C(O)=C(C1=O)C(=O)CCC(C)C)CC=C(C)C</smiles> is Prehumulinic acid. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C[C@H]([C@H]([C@H]1[C@@H]([C@H](C[C@](O1)(C(=O)O)O)O)N)N)O</smiles> is a ketoaldonic acid derivative that is beta-neuraminic acid in which the hydroxy groups at positions 7 and 9 are substituted by an amino group and hydrogen respectively. It is a ketoaldonic acid derivative and an amino sugar. It derives from a beta-neuraminic acid. It is a conjugate base of a legionaminate(1+).
The molecule <smiles>S1C2(C1CCC(=CCC(C=CC2)(C)C)C)C</smiles> is 1,5,5,8-Tetramethyl-12-thiabicyclo[9.1.0]dodeca-3,7-diene. It is also related to or classified as saturated organic heteromonocyclic parent, organosulfur heterocyclic compound.
The molecule <smiles>C1CCC(=CC1)C2=CC=C3[C@@H]4[C@@H]([C@H]([C@@H](N4)CN3C2=O)CO)C(=O)NCC5=CC=C(C=C5)F</smiles> is LSM-13387. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a sphingomyelin 41:1 obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 15-methylhexadecasphingosine-1-phosphocholine. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a sphingomyelin 41:1 and a N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine. It derives from a 15-methylhexadecasphing-4-enine and a tetracosanoic acid.
The molecule <smiles>COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C([C@@H]3O)C=CC5=C4C[C@@H](O5)C(=C)CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)OC</smiles> is an organic heteropentacyclic compound that is the 8'-O-beta-D-glucoside of dalcochinin. It has a role as a plant metabolite. It is a beta-D-glucoside, an organic heteropentacyclic compound, an aromatic ether, a secondary alcohol, an oxacycle and an olefinic compound.
The molecule <smiles>CC1=CC(=C(C2=C1C(=O)OC3=C(O2)C=C4C(=C3C)C(=O)CC(O4)(C)C)C=O)O</smiles> is a member of the class of depsidones that is 3,4-dihydro-2H,7H-chromeno[7,6-b][1,4]benzodioxepine substituted by a hydroxy group at position 10, methyl groups at positions 2, 2, 5 and 8, a formyl group at position 11 and oxo groups at positions 4 and 7. Isolated from Chaetomium brasiliense it exhibits antimalarial and cytotoxic activities. It has a role as an antimalarial, a Chaetomium metabolite and an antineoplastic agent. It is an aldehyde, a member of depsidones, an organic heterotetracyclic compound and a member of phenols.
The molecule <smiles>N1[C@H](C(S[C@]1([H])[C@H](NC([C@@H](C2=CC=C(C=C2)O)N)=O)C(=O)NCCCC[C@@H](C(=O)O)N)(C)C)C(O)=O</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of amoxicillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is amoxicillin. It is also related to or classified as L-lysine derivative.
The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of neticonazole and hydrogen chloride. An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is a hydrochloride, an imidazole antifungal drug and a conazole antifungal drug. It contains a neticonazole(1+).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4CCCC4</smiles> is N-[(4S,7S,8S)-5-(cyclopentylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=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)[C@H]4CC[C@@H]5[C@@]4([C@H](C[C@H]6[C@H]5CC[C@H]7[C@@]6(CCC(=O)C7)C)O)C</smiles> is a steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of 3-oxodeoxycholoyl-CoA; major species at pH 7.3. It is a steroidal acyl-CoA(4-) and a 3-oxo bile acid CoA thioester(4-). It is a conjugate base of a 3-oxodeoxycholoyl-CoA.
The molecule <smiles>C[C@H]1C/C=C/[C@@H]([C@H]([C@H](C/C=C/C2=C(C(=CC(=C2)OC)O)C(=O)O1)O)O)O</smiles> is a macrolide that is a 14-memebered macrocycle fused to a 3-methoxyphenol ring. Isolated from Fungi and Cochliobolus lunatus, it exhibits antibacterial and inhibitory activity against NF-kappaB. It has a role as a metabolite, an antibacterial agent and a NF-kappaB inhibitor. It is a macrolide, a member of phenols, a secondary alcohol and an aromatic ether.
The molecule <smiles>CC(C)=C1CCC([C@]2(CCC([C@]3([H])CCC(C)=C3[C@]21[H])C)[H])C</smiles> is A diterpene that is produced by a diterpene synthase from Catenulispora acidiphila. It has the role of bacterial metabolite. It is also related to or classified as diterpene . It is also related to or classified as organic tricyclic compound.
The molecule <smiles>[H]C(O)=N</smiles> is A carboximidic acid that is  formic acid in which the carbonyl oxygen is replaced by an imino group. Its functional parent is formic acid. It is also related to or classified as carboximidic acid, one-carbon compound.
The molecule <smiles>CCCNC(=O)N1[C@@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCC(C)C(C)O</smiles> is a secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has a role as a plant metabolite, a biomarker and a human xenobiotic metabolite.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)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)O)O)NC(=O)C)O</smiles> is an amino trisaccharide consisting of an alpha-D-mannopyranosyl residue and two 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->4) glycosidic bonds. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>N(C(=O)C=1C(=NOC1C)C2=C(C=CC=C2F)Cl)[C@@H]([C@@]3(N[C@H](C(S3)(C)C)C(O)=O)[H])C(=O)NCCCC[C@@H](C(=O)O)N</smiles> is an L-lysine derivative obtained from nucleophilic cleavage of the beta-lactam ring of flucloxacillin by the epsilon-amino group of the L-lysine molecule. Its functional parent is flucloxacillin. It is also related to or classified as L-lysine derivative.
The molecule <smiles>N[C@H](C(O)=O)CC1=CC(Cl)=C(C(Cl)=C1)OCC2=C3OC(C4=CC=CC=C4)=NC3=CC(N)=C2.Cl.Cl</smiles> is kYT 0353 is a potent and selective inhibitor of L-type amino acid transporter 1 (LAT1). It is also related to or classified as organic molecular entity.
The molecule <smiles>O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C=C3)=CC(O)=C(OC)C2)CO)C4OC(C(O)C4O)CO</smiles> is Isolariciresinol 9'-O-alpha-L-arabinofuranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[N+](=C1C=CC2=NC3=C(C=C(C=C3)N)SC2=C1)C</smiles> is an organic cation that is phenothiazin-5-ium substituted by amino and dimethylamino groups at positions 3 and 7 respectively. The chloride salt is the histological dye 'azure A'.