mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(COC(C)=O)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetyloxy groups at C-5 and C-5', (acetyloxy)methyl group at C-10a, hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl group at C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as polyphenol, xanthones, biaryl.
The molecule <smiles>CS(=O)(=O)C1=CC=C(C=C1)N2C(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. It has a role as a cyclooxygenase 2 inhibitor and an antineoplastic agent. It is a member of pyrazoles, an organofluorine compound and a sulfone.
The molecule <smiles>[H][C@]12CS(=O)[C@@H](CCCCC([O-])=O)[C@@]1([H])NC(=O)N2</smiles> is A monocarboxylic acid anion that is the conjugate base of biotin sulfoxide; major species at pH 7.3. Its functional parent is biotinate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccccc2\C=C\C(O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is trans-beta-D-glucosyl-2-hydroxycinnamic acid. It is a conjugate acid of trans-beta-D-glucosyl-2-hydroxycinnamate. It is also related to or classified as glucosyl hydroxycinnamic acid.
The molecule <smiles>Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> is an aminopyrimidine that is pyrimidine-2,4-diamine in which the amino groups at positions 2 and 4 are substituted by 4-cyanophenyl and 4-[(E)-2-cyanovinyl]-2,6-dimethylphenyl groups respectively. Used for treatment of HIV. It has the role of HIV-1 reverse transcriptase inhibitor. It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor. It is also related to or classified as nitrile . It is also related to or classified as aminopyrimidine.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cc(O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c([o+]c3c2)-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an anthocyanin cation that is cyanidin(1+) carrying two beta-D-glucosyl residues at positions 3 and 7. Its functional parent is cyanidin cation. It is a conjugate acid of cyanidin 3,7-di-O-beta-D-glucoside betaine. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation .
The molecule <smiles>C[C@@H]1CC(O)=C2C(=O)c3c(O[C@]2(CO)[C@@H]1OC(C)=O)ccc(c3O)-c1ccc2O[C@]3(CO)[C@H](OC(C)=O)[C@H](C)CC(O)=C3C(=O)c2c1O</smiles> is A biaryl that is 5,5',7,7',9,9',10a,10a'-octahydro-6H,6'H-2,2'-bixanthene substituted by acetoxy groups at C-5 and C-5', hydroxy groups at C-1, C-1', C-8 and C-8', hydroxymethyl groups at C-10a and C-10a', methyl groups at C-6 and C-6' and oxo groups at C-9 and C-9' respectively. A dimeric tetrahydroxanthone derivative isolated from Phomopsis longicolla, it exhibits antibacterial and cytotoxic activities. It has the role of metabolite. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol .  It is also related to or classified as acetate ester . It is also related to or classified as polyphenol, xanthones, biaryl.
The molecule <smiles>C[C@@H](C(=O)[O-])[NH2+]C</smiles> is zwitterionic form of N-methyl-L-alanine 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 N-methyl-L-alanine.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)OCC(O)=O</smiles> is A steroid acid comprising (20S)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>[H+].Cc1cc(\C=C\C#N)cc(C)c1Nc1ccnc(Nc2ccc(cc2)C#N)n1</smiles> is an organic cation resulting from the addition of a proton to rilpivirine. It is a conjugate acid of rilpivirine. It is also related to or classified as organic cation.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\C=C\C(C)=C\C=C\C=C(C)\C=C\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is the all-trans-isomer of zeta-carotene. It has the role of plant metabolite. It is also related to or classified as zeta-carotene .
The molecule <smiles>[H][C@@]1(CCC2=C3CC[C@@]4([H])[C@H](C)[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A 3beta-sterol that is 5alpha-cholest-8(14)-en-3beta-ol bearing an alpha-methyl substituent at position 4. It is also related to or classified as 3beta-sterol . It is also related to or classified as cholestanoid.
The molecule <smiles>CCCCOc1ccc(o1)-c1ccc(OCCCC)o1</smiles> is A ring assembly that consists of 2,2'-bifuran substituted by butoxy groups at positions 5 and 5' respectively. It is isolated from the aerial parts of Chrysanthemum coronarium and acts as an inhibitor of human AcylCoA:cholesterol acyltransferase hACAT-1 and hACAT-2. It has the role of metabolite. It has the role of EC 2.3.1.26 (sterol O-acyltransferase) inhibitor.  It is also related to or classified as ether . It is also related to or classified as furans, ring assembly.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]3[C@@H]([C@@H]([C@@H]([C@H](O3)C)O)O)O</smiles> is a macrolide antibiotic that is tylonolide having 6-deoxy-beta-D-allopyranosyl and beta-D-mycaminosyl residues attached to two of its hydroxy groups.. It is a macrolide antibiotic, a monosaccharide derivative, an enone and an aldehyde. It derives from a tylactone. It is a conjugate base of a demethyllactenocin(1+).
The molecule <smiles>O=C1O[C@@H](CC=2C1=C(O)C=3C(=CC(OC)=C4C3O[C@@]56C7=C(C8=C(OC(C)(C)C=C8)C=C7)[N+](=C5C(C)(C)[C@H]9[C@]%10([C@@H]46)NC(=O)[C@]%11(CCCN%11C%10=O)C9)[O-])C2)C</smiles> is Waikikiamide A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCC4=CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@@H](C)OCC(O)=O</smiles> is A steroid acid comprising (20R)-20-hydroxypregn-4-en-3-one having a carboxymethyl group attached to the 20-hydroxy function.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, steroid acid.
The molecule <smiles>[H][C@@]12C[C@H](C)[C@](O)(C(=O)COP(O)(O)=O)[C@@]1(C)C[C@H](O)[C@@]1(F)[C@@]2([H])CCC2=CC(=O)C=C[C@]12C</smiles> is A steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has the role of immunosuppressive agent. It has the role of anti-inflammatory agent. Its functional parent is betamethasone. It is a conjugate acid of betamethasone phosphate(2-). It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as 11beta-hydroxy steroid .    It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as 17alpha-hydroxy steroid, 20-oxo steroid, steroid phosphate, fluorinated steroid.
The molecule <smiles>[C@@]12([C@@]3([C@H](C[C@](C1)(C[NH+]3CCC=4C5=C(C=CC=C5)NC42)[H])CC)[H])C(OC)=O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-coronaridine. It is a conjugate acid of (-)-coronaridine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is A cyclic purine dinucleotide that consists of AMP and GMP units cyclised via 3',5'-linkages. It is a conjugate acid of c-GMP-AMP(2-). It is also related to or classified as cyclic purine dinucleotide, guanyl ribonucleotide, adenyl ribonucleotide.
The molecule <smiles>[H][C@@]12NC(N)=N[C@@]11CCCN1C(=O)c1cc(Br)c(Br)n21</smiles> is an alkaloid isolated from the marine sponge Phakellia flabellata and Acanthella costata. It acts as an  alpha2B adrenoceptor agonist. It has the role of alpha-adrenergic agonist. It has the role of animal metabolite. It has the role of marine metabolite. It is also related to or classified as alkaloid .  It is also related to or classified as organobromine compound . It is also related to or classified as guanidines.
The molecule <smiles>CC1=CC(=O)CC([C@]1(/C=C/C(=C\\C(=O)OC2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)/C)O)(C)C</smiles> is a carboxylic ester resulting from the condensation of the carboxylic acid group of (+)-abscisic acid with the anomeric hydroxy group of D-glucopyranose. It is a carboxylic ester and a D-glucoside. It derives from a (+)-abscisic acid and a D-glucopyranose.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@H](C(C)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5alpha-pregnan-20-one.  It is also related to or classified as sterol ester . It is also related to or classified as hemisuccinate, 20-oxo steroid, dicarboxylic acid monoester.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=O)C(C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A multi-methyl-branched fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxopristanic acid. Its functional parent is pristanoyl-CoA. Its functional parent is 3-oxopristanic acid. It is a conjugate acid of 3-oxopristanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as multi-methyl-branched fatty acyl-CoA.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-beta-aspartyl) derivative of L-isoleucine. It has the role of human urinary metabolite. Its functional parent is aspartic acid. Its functional parent is isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]2COP(O)(=O)O[C@@H]3[C@@H](COP(O)(=O)O[C@H]2[C@H]1O)O[C@H]([C@@H]3O)n1cnc2c(N)ncnc12</smiles> is A cyclic purine dinucleotide that is the 3',5'-cyclic dimer of AMP. It has the role of Mycoplasma genitalium metabolite. It is a conjugate acid of cyclic di-AMP(2-). It is also related to or classified as cyclic purine dinucleotide, adenyl ribonucleotide.
The molecule <smiles>[H][C@]1(OC[C@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@@]2(C)[C@@]([H])(CC[C@]3(C)[C@]2([H])CC=C2[C@]4([H])CC(C)(C)CC[C@@]4(CC[C@@]32C)C(=O)O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O[C@]3([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@]1(C)C(O)=O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is gypsogenic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C1C(=C(C(=O)C[C@@]1(CO)O)[O-])O</smiles> is an organic anion obtained by deprotonation of one of the hydroxy groups of (R)-demethyl-4-deoxygadusol. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a (R)-demethyl-4-deoxygadusol.
The molecule <smiles>[H][C@@]12CCC3=CC(CC[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@H](CC[C@@]21[H])C(C)=O)=NOCC(O)=O</smiles> is an oxime O-ether consisting of progesterone having an O-(carboxymethyl)oxime group at the 3-position. Its functional parent is progesterone.  It is also related to or classified as oxime O-ether . It is also related to or classified as monocarboxylic acid, 20-oxo steroid.
The molecule <smiles>O1[C@@H]([C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H](O)[C@@H](O)[C@@H]1O[C@H]3[C@H](O)[C@H](OC(O)[C@@H]3O)CO)CO</smiles> is A trisaccharide consisting of two beta-D-galactopyranose residues and a  D-glucopyranose residue joined in sequence by (1->4) and (1->3) glycosidic bonds. Its functional parent is beta-D-galactopyranosyl-(1->4)-beta-D-galactopyranose. Its functional parent is D-glucopyranose. It is also related to or classified as trisaccharide.
The molecule <smiles>CC(C)C[C@H](NC(=O)C[C@H](N)C(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-beta-aspartyl) derivative of L-leucine. It has the role of human urinary metabolite. Its functional parent is aspartic acid. Its functional parent is leucine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@](C)(CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C=O</smiles> is A pentacyclic triterpenoid that is beta-amyrin carrying two oxo substituents at positions 11 and 30. Its functional parent is beta-amyrin. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 16alpha-hydroxygypsogenic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>C[C@@H]1CC(=O)C2=C(C3=C(C=CC(=C3O[C@@]2([C@@H]1OC(=O)C)COC(=O)C)C4=C5C(=C(C=C4)O)C(=C6C(=O)C[C@H]([C@H]([C@]6(O5)COC(=O)C)OC(=O)C)C)O)O)O</smiles> is a member of the class of xanthones that is a dimer isolated from Phomopsis. It exhibits cytotoxic, antimalarial and antitubercular activities. It has a role as a metabolite, an antineoplastic agent, an antitubercular agent and an antimalarial. It is a member of xanthones, a biaryl, a member of phenols and an acetate ester.
The molecule <smiles>OC(=O)\C=C1OC(=O)C(Cl)=C/1</smiles> is the trans-isomer of 2-chloro-4-carboxymethylenebut-2-en-1,4-olide. Its functional parent is trans-4-carboxymethylenebut-2-en-4-olide. It is a conjugate acid of trans-2-chloro-4-carboxylatomethylenebut-2-en-1,4-olide(1-).  It is also related to or classified as 2-chloro-4-carboxymethylenebut-2-en-1,4-olide . It is also related to or classified as chlorodienelactone.
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CCC(=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](C2)OC(=O)CCC(O)=O</smiles> is A sterol ester that is the O-succinoyl derivative of etiocholanolone.  It is also related to or classified as 17-oxo steroid . It is also related to or classified as sterol ester . It is also related to or classified as hemisuccinate, dicarboxylic acid monoester.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-alpha-aspartyl) derivative of L-isoleucine. It has the role of human urinary metabolite. Its functional parent is L-aspartic acid. Its functional parent is L-isoleucine. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@]12C[C@@](C)(CO)CC[C@]1(C)CC[C@]1(C)C2=CC(=O)[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C</smiles> is A pentacyclic triterpenoid that is beta-amyrin carrying an additional hydroxy substituent at position 30 as well as an oxo group at position 11. Its functional parent is beta-amyrin. It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)C[C@H]3O)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 16alpha-hydroxygypsogenic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
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)CF)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of Co-A with the carboxylic acid group of fluoroacetic acid. It derives from a fluoroacetic acid. It is a conjugate acid of a fluoroacetyl-CoA(4-).
The molecule <smiles>C[C@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is an N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (S)-configuration. It is also related to or classified as N(2)-carboxyethylguanosine .
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)CC(O)=O</smiles> is 2-deoxy-D-gluc-5-ulosonic acid. It is a conjugate acid of 5-dehydro-2-deoxy-D-gluconate. It is also related to or classified as ketoaldonic acid.
The molecule <smiles>[H][C@@]12CCC3C[C@H](OS(O)(=O)=O)[C@H](C[C@]3(C)[C@@]1([H])CC[C@]1(C)[C@@]([H])([C@H](C)C(OC(=O)CCC)C(OC(=O)CCC)C(CC)C(C)C)[C@@H](O)[C@H](OC(C)=O)[C@@]21[H])OS(O)(=O)=O</smiles> is A steroid sulfate which is 16-hydroxystigmastane-2,3-diyl disulfonic acid that is substituted by a acetyloxy group at position 15 and by butanoyloxy groups at positions 22 and 23. It has the role of metabolite. It has the role of HIV-1 reverse transcriptase inhibitor. It is a conjugate acid of clathsterol(2-).  It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as acetate ester . It is also related to or classified as butyrate ester . It is also related to or classified as steroid sulfate.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoic acid. It is a conjugate acid of (8Z,11Z,14Z,17Z)-3-oxoicosatetraenoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 3-hydroxy-3-methylglutaric acid. Its functional parent is gypsogenic acid.   It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxy carboxylic acid, pentacyclic triterpenoid, triterpenoid saponin, tetrasaccharide derivative.
The molecule <smiles>C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C[C@H](CC1=CC=C(C=C1)OC)NC[C@@H](C2=CC(=C(C=C2)O)NC=O)O.C(=C/C(=O)O)\\C(=O)O</smiles> is a fumarate salt prepared from arformoterol by reaction of one molecule of fumaric acid for every two molecules of arformoterol. It has a role as a beta-adrenergic agonist and a bronchodilator agent. It contains an arformoterol(1+). It is an enantiomer of a (S,S)-formoterol fumarate.
The molecule <smiles>OC(=O)[C@@H]1O[C@H]1C(O)=O</smiles> is the trans-2,3-epoxy derivative of succinic acid. Its functional parent is succinic acid. It is a conjugate acid of trans-2,3-epoxysuccinate(2-). It is also related to or classified as epoxide . It is also related to or classified as C4-dicarboxylic acid.
The molecule <smiles>C[C@@H](Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)C(O)=O</smiles> is an N(2)-carboxyethylguanosine where the N(2)-carboxyethyl group has (R)-configuration. It is also related to or classified as N(2)-carboxyethylguanosine .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](N)CC(O)=O)C(O)=O</smiles> is A dipeptide that is the N-(L-alpha-aspartyl) derivative of L-leucine. It has the role of human urinary metabolite. Its functional parent is aspartic acid. Its functional parent is leucine. It is also related to or classified as dipeptide .
The molecule <smiles>CCCN(C)C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)O[C@@H]1[C@@H]([NH3+])[C@H](O[C@H](CO)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is also related to or classified as UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-D-glucosamine(1-) .
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO[C@@H]2O[C@H](COC(=O)C[C@@](C)(O)CC(O)=O)[C@@H](O)[C@H](O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)CC[C@H](O)[C@@](C)(C(=O)O[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@]5([H])CC[C@@]4(C)[C@]2(C)CC3)[C@@H]1O</smiles> is A pentacyclic triterpenoid saponin isolated from the aerial parts of Dianthus versicolor. It has been shown to exhibit cytotoxic activity against a panel of cancer cell lines. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is 3-hydroxy-3-methylglutaric acid. Its functional parent is gypsogenic acid.  It is also related to or classified as carboxylic ester . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, triterpenoid saponin.
The molecule <smiles>C[C@@H](C/C=C/C(C)(C)OC)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C</smiles> is a tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by an oxo group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has a role as a plant metabolite. It is an ether, a tirucallane triterpenoid and a cyclic terpene ketone.