mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@H](CC1=CC=CC=C1)N)O</smiles> is an amino alcohol resulting from the formal reduction of the carboxy group of L-phenylalanine to the corresponding alcohol. It is also related to or classified as primary alcohol . It is also related to or classified as amino alcohol, amphetamines, primary amino compound.
The molecule <smiles>[C@@]12([C@H](CCC=C1C=C[C@@H]([C@@H]2CC[C@H](C[C@H](CC(=O)[O-])O)O)C)OC([C@H](CC)C)=O)[H]</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of mevinic acid. The major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is a phosphatidylcholine 32:0 in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl). A synthetic phospholipid used in liposomes and lipid bilayers to study biological membranes. It is also a major constituent of pulmonary surfactants. It has a role as a surfactant and a mouse metabolite. It is a phosphatidylcholine 32:0 and a 1-acyl-2-hexadecanoyl-sn-glycero-3-phosphocholine. It derives from a hexadecanoic acid.
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)CC4(CCCCC4)O)O</smiles> is a 3-hydroxyacyl-CoA having (1-hydroxycyclohexyl)acetyl as the S-acyl group. It derives from a (1-hydroxycyclohexyl)acetic acid and a coenzyme A. It is a conjugate acid of a (1-hydroxycyclohexyl)acetyl-CoA(4-).
The molecule <smiles>C[C@H](CCC(C(C)CO)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 24-hydroxy steroid and a 26-hydroxy steroid. It has a role as a bile acid metabolite. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)O</smiles> is an N-acyl-L-phenylalanine that is L-phenylalanine in which one of the hydrogens of the amino group has been replaced by a benzoyl group. It is a conjugate acid of N-benzoyl-L-phenylalaninate. It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as 2-(benzoylamino)-3-phenylpropanoic acid .
The molecule <smiles>C12=CC(CC(C1(CC(CC2)C(=C)C)C)C)O</smiles> is A carbobicyclic compound that is 2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol which carries a methyl, methyl and prop-1-en-2-yl groups at positions 4, 4a, and 6, respectively. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as octahydronaphthalenes, eremophilane sesquiterpenoid, olefinic compound.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6S,9S)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C=Nc1ccc(Cc2ccc(cc2)N=C=O)cc1</smiles> is A diisocyanate consisting of diphenylmethane with two isocyanate groups at the 4- and 4'-positions. It has the role of allergen. It has the role of hapten. It is also related to or classified as diisocyanate.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)[C@@H](OC(=O)C)[C@@H](CC3=CC=CC=C3)C)C(=O)O)/C=C/C(=C/C(CC)C)/C</smiles> is Squalestatin T1. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1[C@H]2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC[C@]2(CC=C1C)C(=O)O)C)C)(C)C)O)C</smiles> is a pentacyclic triterpenoid that is urs-20-ene substituted by a carboxy group at position 28 and a beta-hydroxy group at position 3. It has been isolated from Juglans sinensis. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It derives from a hydride of an ursane.
The molecule <smiles>N(C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)[C@H](C(=O)[O-])CC=5C=CC=CC5</smiles> is A peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-13. It is the major species at pH 7.3. It is a conjugate acid of apelin-13. It is also related to or classified as peptide cation.
The molecule <smiles>C12=C[C@@H](C[C@H]([C@@]1(C[C@@H](CC2)C(=C)C)C)C)O</smiles> is A 4,4a-dimethyl-6-(prop-1-en-2-yl)-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol with (2R,4R,4aS,6R) stereochemistry. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as 6-isopropenyl-4,4a-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-ol .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OS(=O)(=O)[O-])O)O)N</smiles> is an organic dianion arising from deprotonation of the phosphate and sufate groups of 5'-adenylyl sulfate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is an organosulfate oxoanion and an organophosphate oxoanion. It is a conjugate base of a 5'-adenylyl sulfate.
The molecule <smiles>C=1(C(O[C@H](C1[O-])CC([O-])=O)=O)CC2=C(C(=CC(=C2O)C)C(=O)C)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as resorcinols, tetronic acid derivative.
The molecule <smiles>[H][C@@]1(CC(O)=O)OC(C)(C)[C@]2([H])CC(=O)[C@]3(C)[C@]([H])(CC[C@@](C)([C@@H](O)c4ccoc4)[C@@]33O[C@@H]3C(O)=O)[C@@]12CO</smiles> is limonoic acid. It is a conjugate acid of limonoate(2-).  It is also related to or classified as epoxide . It is also related to or classified as furans, dicarboxylic acid, limonoid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CNC</smiles> is 4-(dimethylamino)-N-[(3R,9R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N[C@H](C(=O)O)CC2=C(C1C=3C4=C(C=CC=C4)NC3)NC=5C=CC=CC25</smiles> is Malabetaezindole A. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CC/C=C/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</smiles> is a trans-3-enoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-3-hexenoyl-CoA; major species at pH 7.3. It is a trans-3-enoyl-CoA(4-), a 4-saturated-trans-3-enoyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a trans-3-hexenoyl-CoA.
The molecule <smiles>C([C@@H](C(=O)O)N)SC(=O)CN</smiles> is an N-acyl-L-amino acid that is the S-glycyl derivative of L-cysteine. It is a glycine derivative, a L-cysteine derivative and a thioester.
The molecule <smiles>CC(=O)OC(C)(C)[C@H]1CC[C@](O1)(C)[C@H](CC[C@@](C)([C@]2(CC[C@@]3([C@@](O2)(CC[C@@](O3)([C@@]4(CC[C@H](C(O4)(C)C)Br)C)[H])C)[H])[H])O)O</smiles> is thyrsiferyl 23-acetate (TF23A) is a brominated compound from marine red alga: major species at pH 7.3. It is also related to or classified as organobromine compound .
The molecule <smiles>O[C@@H]1C[C@@](O)(C[C@@H](O)[C@H]1OC(=O)\C=C\c1ccc(O)c(O)c1)C(O)=O</smiles> is A cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 4-hydroxy group of (+)-quinic acid. It has the role of metabolite. It has the role of hepatoprotective agent. Its functional parent is trans-caffeic acid. Its functional parent is (+)-quinic acid. It is also related to or classified as cinnamate ester, cyclitol carboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C[C@@H](O)CCCCC)C=COC=C5C2)C</smiles> is Graphiumin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is an alpha-D-Glc-(1->3')-1,2-diacylglycerol in which the acyl groups at positions 1 and 2 are cis-vaccenoyl [(11Z)-octadec-11-enoyl] and palmitoyl (hexadecanoyl) respectively.
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]2OC)CO)O)O)O)O)O</smiles> is a methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen. It is a disaccharide derivative, a beta-D-galactoside and a methyl glycoside.
The molecule <smiles>C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(O)=O)I)I)I)C(O)=O)I</smiles> is an organoiodine compound that is 3-amino-2,4,6-triiodobenzoic acid in which one of the amino hydrogens is substituted by a 6-(3-carboxy-2,4,6-triiodoanilino)-6-oxohexanoyl group. It is a water-soluble radiographic contrast media for cholecystography and intravenous cholangiography. It has the role of radioopaque medium. It is a conjugate acid of adipiodone(2-). It is also related to or classified as secondary carboxamide .  It is also related to or classified as organoiodine compound . It is also related to or classified as benzoic acids.
The molecule <smiles>BrN1C(=O)CCC1=O</smiles> is A five-membered cyclic dicarboximide compound having a bromo substituent on the nitrogen atom. It has the role of reagent. Its functional parent is succinimide. It is also related to or classified as dicarboximide . It is also related to or classified as organobromine compound . It is also related to or classified as pyrrolidinone.
The molecule <smiles>CC(=O)NC(Cc1ccccc1)C(O)=O</smiles> is the N-acetyl derivative of phenylalanine. It has the role of metabolite. It has the role of antidepressant. It is also related to or classified as N-acetyl-amino acid, phenylalanine derivative.
The molecule <smiles>CC1(C(=O)N(C(=S)N1C2=CC(=C(C=C2)C(=O)N)F)C3=CC(=C(C=C3)C#N)C(F)(F)F)C</smiles> is a benzamide obtained by formal condensation of the carboxy group of 4-{3-[4-cyano-3-(trifluoromethyl)phenyl]-5,5-dimethyl-4-oxo-2-thioxoimidazolidin-1-yl}-2-fluorobenzoic acid with ammonia. It has a role as an antineoplastic agent and an androgen antagonist. It is a member of benzamides, an imidazolidinone, a nitrile, a thiocarbonyl compound, a member of (trifluoromethyl)benzenes and a member of monofluorobenzenes.
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\Cc1ccccc1O</smiles> is A 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It is also related to or classified as 2-polyprenylphenol.
The molecule <smiles>CC(C)C[C@H]1C(=O)N2[C@H](C[C@@]3([C@H]2N(C4=CC=CC=C43)C(=O)C)OC(=O)C)C(=O)N1</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of the fungal metabolite protubonine A with acetic acid. It has been isolated from Aspergillus species. It has a role as an Aspergillus metabolite. It is a member of acetamides, a dipeptide, an organic heterotetracyclic compound and an acetate ester. It derives from a protubonine A.
The molecule <smiles>[H][C@]12CC(=O)OC[C@]11[C@@]3([H])CC[C@@]4(C)[C@@H](OC(=O)[C@H]5O[C@@]45[C@]3(C)C(=O)C[C@@]1([H])C(C)(C)O2)c1ccoc1</smiles> is limonin. It has the role of metabolite. It has the role of volatile oil component. It has the role of inhibitor.  It is also related to or classified as lactone . It is also related to or classified as epoxide . It is also related to or classified as furans, limonoid, organic heterohexacyclic compound, hexacyclic triterpenoid.
The molecule <smiles>CC(\C=C\CO)=C/C=C/C=C(C)/C=C/CO</smiles> is A 1,12-diol compound having double bonds in the 2-, 4-, 6-, 8-, and 10-positions. It is also related to or classified as diol . It is also related to or classified as apo carotenoid.
The molecule <smiles>O=C1OC[C@@H]([C@H]1O)C2=CC(OC)=C(O)C(=C2)OC</smiles> is Lucidulactone A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC(=CN=C1)CNC(=O)C2=CC(=NC=N2)C(=O)NCC3=CN=CC=C3</smiles> is a pyrimidinecarboxamide having the amido groups at the 4- and 6-positions and pyridin-3-ylmethyl as the amide N-substituents. It is a member of pyridines and a pyrimidinecarboxamide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=O)NC=C1C(=O)[O-]</smiles> is the conjugate base of 1,4,5,6-tetrahydro-6-oxonicotinic acid; major species at pH 7.3. It is a conjugate base of a 1,4,5,6-tetrahydro-6-oxonicotinic acid.
The molecule <smiles>CCCN(CCC)c1c(cc(cc1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=O</smiles> is A substituted aniline that is N,N-dipropylaniline substituted by a nitro groups at positions 2 and 6 and a trifluoromethyl group at position 4. It is an agrochemical used as a pre-emergence herbicide. It has the role of herbicide. It has the role of agrochemical. It has the role of xenobiotic. It has the role of environmental contaminant. It is also related to or classified as C-nitro compound, substituted aniline, (trifluoromethyl)benzenes.
The molecule <smiles>C1=C(C[C@H](C=C1)N)C(O)=O</smiles> is the (R)-enantiomer of gabaculine. It is also related to or classified as 5-aminocyclohexa-1,3-diene-1-carboxylic acid .
The molecule <smiles>CC1=C(C=O)C(C)(C)C[C@@H](C1)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. Its functional parent is beta-cyclocitral. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>[C@H](CC(C)C)(NC(=O)C)C(O)=O</smiles> is the N-acetyl derivative of D-leucine. It is a conjugate acid of N-acetyl-D-leucinate. It is also related to or classified as N-acetyl-D-amino acid, D-leucine derivative.
The molecule <smiles>C=1(C(C(C(=CC1C(=O)C)C)=O)=C)O</smiles> is ortho-quinone methide. Its functional parent is o-quinomethane. It is also related to or classified as quinomethane.
The molecule <smiles>O=C(O)/C=C/C=C/[C@H]1O[C@H]2[C@](OCC[C@H]2C)(C)[C@H]3[C@]([C@@H]1O)(O)[C@H]4[C@@H](CC(C)=CC4)[C@H]5[C@@]3(O5)C</smiles> is Pyrenulic acid I. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C[C@@]1([C@H]2CC3[C@@H](C(=O)C(C3(C(=O)C2=C(C4=C(C=CC(=C41)Cl)O)[O-])O)(C(=O)N)O)N(C)C)O</smiles> is product of the enzymatic hydroxylation of 4a of 7-chlorotetracycline (chebi:133598). Depicted in fig. 4 of the reference It is an organic molecular entity and a (1S,10aS)-3-(CONH2)-1-(Me2N)-3,3a,4,6-(HO)4-2,5-dioxo-1H,10aH,11H,11aH-cyclopenta[b]anthracene.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)OC)[C@H](C)CO)C)CNC</smiles> is 1-[(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]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC(=CC(=C1)OCC(C)NC2=NC(=NC(=N2)N)C(C)(C)F)C</smiles> is a diamino-1,3,5-triazine that is 1,3,5-triazine substituted by a [1-(3,5-dimethylphenoxy)propan-2-yl]nitrilo group, amino group and 2-fluoropropan-2-yl group at positions 2,4 and 6, respectively. It is a diamino-1,3,5-triazine, an organofluorine compound, a secondary amino compound and an aromatic ether.
The molecule <smiles>O=C1OC[C@]2([C@@H]1[C@H](/C=C(/C(=O)O)\CO)[C@@H](C(C)C)CC2)OC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@@H]4[C@@H](C(C)C)CC[C@@]5([C@H]4C(=O)OC5)O)/CO)/CO</smiles> is Trivirensol G. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1=C(CC(C=C1)N)C(O)=O</smiles> is an alpha,beta-unsaturated monocarboxylic acid that is cyclohexa-1,3-diene-1-carboxylic acid carrying an amino group at position 5. It is also related to or classified as gamma-amino acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CN(C=N3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1[C@H](O[C@@H]2C(=C[C@H](N[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@@H]5C(=C[C@H](N[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@@H]8C(=C[C@H](N[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]%10[C@H](O)[C@@H](O)[C@@H](O[C@H]%11[C@H](O)[C@@H](O)[C@@H](O[C@H]%12[C@H](O)[C@@H](O)[C@@H](O[C@H]%13[C@H](O)[C@@H](O)C(O)O[C@@H]%13CO)O[C@@H]%12CO)O[C@@H]%11CO)O[C@@H]%10CO)O[C@@H]9C)[C@@H]([C@H]8O)O)CO)O[C@@H]7CO)O[C@@H]6C)[C@@H]([C@H]5O)O)CO)O[C@@H]4CO)O[C@@H]3C)[C@@H]([C@H]2O)O)CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O[C@H]%14O[C@@H]([C@@H](O)[C@@H]([C@H]%14O)O)CO</smiles> is Acarviostatin III23. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](OC(=O)[C@H](O)C5=CC=CC=C5)C=COC=C4C2)C([C@@]6(S1)N([C@@H]7[C@@H](OC(=O)CC8=CC=CC=C8)C=CC=C7C6)C3=O)=O</smiles> is Emethallicin D. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1CN(CCN1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F</smiles> is a monocarboxylic acid that is 4-oxo-1,4-dihydroquinoline-3-carboxylic acid which is substituted on the nitrogen by a cyclopropyl group and at positions 6, 7, and 8 by fluoro, 3-methylpiperazin-1-yl, and methoxy groups, respectively. Gatifloxacin is an antibiotic of the fourth-generation fluoroquinolone family, that like other members of that family, inhibits the bacterial topoisomerase type-II enzymes. It has a role as an antiinfective agent, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor and an antimicrobial agent. It is a quinolinemonocarboxylic acid, a N-arylpiperazine, an organofluorine compound, a quinolone and a quinolone antibiotic.
The molecule <smiles>CC(=CCC/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/[C@H](CC=C(C)C)C(C)(C)O)/C)/C)/C)C</smiles> is a C45 carotenoid that is an intermediate in the biosynthesis of bacterioruberin, a red-coloured pigment found in several Halobacterium and Haloarcula species It has a role as a bacterial metabolite. It is a C45 carotenoid and a tertiary alcohol.
The molecule <smiles>O=C1OC(=CC2=C1C3=C(C=C(O)C(=C3)O)[C@H](O2)OC)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methylinoscavin D. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(=C)C1CCC2(C)OC2C1</smiles> is an epoxide resulting from the formal epoxidation of the cyclic double bond of limonene. It has the role of plant metabolite.  It is also related to or classified as epoxide . It is also related to or classified as limonene monoterpenoid.
The molecule <smiles>[H]C(=O)\C=C(C)\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid sesquiterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 4'- and 15-positions.   It is also related to or classified as enal . It is also related to or classified as apo carotenoid sesquiterpenoid, dialdehyde.
The molecule <smiles>C1(=C2C(=C(C=C1C(=O)C)C)O[C@]3([C@@](C2)(C(O[C@H]3CC([O-])=O)=O)CC4=C(C(=CC(=C4O)C(C)=O)C)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as polyketide .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as resorcinols.
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)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9R,10R)-16-[[(cyclohexylamino)-oxomethyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-]C(=O)\C=C/C([O-])=O.[H][N+](C)(C)CC(C)C[N+]1([H])c2ccccc2CCc2ccccc12</smiles> is trimipramine maleate. It has the role of antidepressant. It is also related to or classified as maleate salt.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)\C=C\CCCCCCCCCCCCC)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a hexadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>C1=C(C2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N=C(NC2=O)N)C(=N)N</smiles> is a 7-deazaguanine ribonucleoside having 7-formamidino-7-deazaguanine as the nucleobase. It is found in the majority of archaeal tRNAs specifically at position 15 of the dihydrouridine loop (D-loop), a position not modified in either eukaryotic or bacterial tRNA. It derives from a 7-formamidino-7-deazaguanine.
The molecule <smiles>CC1(C2=C(C3=CC=CC=C3N2)C(=O)C1=O)C</smiles> is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3 and oxo groups at positions 1 and 2. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a plant metabolite. It is an alpha-diketone, an indole alkaloid, an organic heterotricyclic compound and an aromatic ketone.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CC[C@@H](C)C(C)C</smiles> is campesterol. It has the role of mouse metabolite. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as C28-steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as phytosterols.
The molecule <smiles>[H]C(=O)C(\C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)C([H])=O</smiles> is an apo carotenoid diterpenoid compound arising from oxidative degradation of the beta,beta-carotene skeleton at the 8- and 8'-positions.  It is also related to or classified as enal . It is also related to or classified as dialdehyde, apo carotenoid diterpenoid.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CCC([O-])=O</smiles> is major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.