mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CSCC[C@@H]1NC(=O)[C@H](CC(C)C)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by isobutyl and 2-(methylsulfanyl)ethyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is A glycosyloxyflavone that is luteolin substituted by a 6-O-malonyl-beta-D-glucopyranosyl moiety at position 7 via glycosidic linkage. Its functional parent is luteolin. It is also related to or classified as beta-D-glucoside .   It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, malonate ester.
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@H](CCCCCCCCCCC(=O)O)O)O</smiles> is an (S)-3-hydroxyacyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of (S)-3-hydroxytetradecanedioic acid. It derives from a tetradecanedioic acid. It is a conjugate acid of a (3S)-hydroxytetradecanedioyl-CoA(5-).
The molecule <smiles>O([C@@H]1[C@@H](NC(=O)C)C(O[C@@H]([C@H]1O)CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O[C@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H]2O)[C@@H](CO)O[C@H]1OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A linear pentasaccharide consisting of two galactosyl residues, an N-acetylglucosaminyl residue, a further galactosyl residue and a glucosyl residue (at the reducing end), linked in sequence as shown. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>[H][C@@]12[C@@H](C)[C@H](C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is urs-12-en-28-oic acid substituted by a beta-hydroxy group at position 3. It has the role of geroprotector. It has the role of plant metabolite. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)CCC[C@@H](C)C(O)=O)[C@@]1(C)CCC(=O)C2</smiles> is A cholestanoid that is (5alpha,25R)-cholest-7-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of (25R)-Delta(7)-dafachronate. It is also related to or classified as monocarboxylic acid, steroid acid, cholestanoid, 3-oxo Delta(7)-steroid.
The molecule <smiles>[H][C@@]12CC[C@@](C)(O)[C@H](CC\C(C)=C\C(O)=O)[C@@]1(C)CCC[C@@]2(C)CO</smiles> is A labdane diterpenoid that is labdane with a double bond at position 13 and is substituted by hydroxy groups at positions 8alpha and 19 and a carboxy group at position 15. Isolated from the aerial parts of Crassocephalum mannii, it exhibits inhibitory activity towards cyclooxygenases (COX-1 and COX-2). It has the role of cyclooxygenase 2 inhibitor. It has the role of cyclooxygenase 1 inhibitor. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as labdane diterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC(=CC=C1N)N</smiles> is a phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has a role as a hapten, a dye, a reagent and an allergen.
The molecule <smiles>[H][C@]1(O)[C@H](O)C[C@@](O)(C[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 5-hydroxy group of quinic acid. It has the role of plant metabolite. Its functional parent is trans-caffeic acid. Its functional parent is (-)-quinic acid. It is a conjugate acid of trans-5-O-caffeoyl-D-quinate. It is also related to or classified as cinnamate ester, cyclitol carboxylic acid.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)C=O</smiles> is A sesquiterpenoid resulting formally from germacrane by oxidation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C(CC)(CC)=O</smiles> is A pentanone that is pentane carrying an oxo group at position 3. It has been isolated from  Triatoma brasiliensis and Triatoma infestans. It has the role of animal metabolite. It is also related to or classified as pentanone.
The molecule <smiles>[C@H]1([C@H](CCN1)O)C(O)=O</smiles> is the (3S)-trans-diastereomer of 3-hydroxy-L-proline. It has the role of metabolite. It is also related to or classified as 3-hydroxy-L-proline .
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)CCC[C@@H](C)C(O)=O</smiles> is A cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of (25R)-Delta(4)-dafachronate. It is also related to or classified as Delta(4)-dafachronic acid .
The molecule <smiles>[H][C@@]12CCC(=O)[C@H](C)[C@@]1(C)CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])C[C@](C)(CO)CC[C@]3(CO)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is friedelane substituted by hydroxy groups at positions 28 and 29 and an oxo group at position 3. Isolated from the stems of Maytenus diversifolia, it exhibits potent cytotoxicity against the A-549 lung carcinoma cells. It has the role of metabolite. It is also related to or classified as diol . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCSCC[C@@H](C(=O)O)N</smiles> is an S-ethylhomocysteine that has S-configuration at the chiral centre. It has a role as an antimetabolite and a carcinogenic agent. It is an enantiomer of a D-ethionine.
The molecule <smiles>C\C1=C/CC\C(C)=C\C[C@@H](CC1)C(=C)CO</smiles> is A sesquiterpenoid resulting formally from germacrane by hydroxylation at C(12) together with dehydrogenation across the C(1)-C(10), C(4)-C(5) and C(11)-C(13) bonds. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>CCCCC[C@H](O)CCCCCCCCCC(O)=O</smiles> is A hydroxypalmitic acid that is palmitic acid substituted by hydroxy group at position 11 (the 11S stereoisomer). It is also related to or classified as hydroxypalmitic acid.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](O)O[C@@H]2CO)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc with beta configuration at the anomeric position of the reducing-end N-acetyl-D-glucosamine residue. It has the role of epitope. It is also related to or classified as alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->4)-D-GlcpNAc .
The molecule <smiles>Oc1ccc2C(=O)CC(Oc2c1O)c1ccccc1</smiles> is A dihydroxyflavanone with hydroxy substituents at positions 7 and 8. Isolated from the seeds of Alpinia katsumadai, it acts as a an inhibitor for Jun-Fos-DNA complex formation and exhibits antineoplastic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as dihydroxyflavanone.
The molecule <smiles>COC(=O)C1=CO[C@@H]([C@@H]2[C@H]1C=C[C@@]2(CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a cyclopentapyran that is 7-deoxyloganin with a methyl and hydrogen replaced by hydroxy and hydroxymethyl groups at position 7. It has a role as a metabolite. It is a beta-D-glucoside, a cyclopentapyran, an enoate ester, a monosaccharide derivative, a methyl ester and a tertiary alcohol. It derives from a 7-deoxyloganin.
The molecule <smiles>O([C@H]1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)O[C@@H]([C@H](O)[C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranose residues and a galactopyranose residue joined in sequence by (1->2) glycosidic linkages. It is also related to or classified as galactotriose.
The molecule <smiles>CN(CS(O)(=O)=O)c1c(C)n(C)n(-c2ccccc2)c1=O</smiles> is A pyrazole that is antiipyrine substituted at C-4 by a methyl(sulfomethyl)amino group, the sodium salt of which, metamizole sodium, was widely used as a powerful analgesic and antipyretic, but withdrawn from many markets from the 1970s due to a risk of causing risk of causing agranulocytosis. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of antirheumatic drug. It has the role of peripheral nervous system drug. It has the role of prodrug. It has the role of anti-inflammatory agent. It has the role of cyclooxygenase 3 inhibitor. Its functional parent is antipyrine. It is a conjugate acid of metamizole(1-). It is also related to or classified as pyrazoles, amino sulfonic acid.
The molecule <smiles>C1=C(C(C=C2C1=C(C3=C(O2)C(=C(C(=C3)Br)[O-])[Hg]O)C4=CC=CC=C4C([O-])=O)=O)Br</smiles> is A benzoate anion resulting from deprotonation from the phenol and the carboxy groups of 2,7-dibromo-4-hydroxymercurifluorescein. It is also related to or classified as benzoates, phenolate anion.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Oc1ccc(C[C@@H]2NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and 4-hydroxybenzyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>Oc1ccc(CS(=O)(=O)Cc2ccc(O)cc2)cc1</smiles> is A sulfone compound having two S-4-hydroxybenzyl substituents. Isolated from the tuber of Gastrodia elata, it exhibits inhibitory effect on platelet aggregation. It has the role of metabolite. It has the role of platelet aggregation inhibitor. It is also related to or classified as phenols . It is also related to or classified as sulfone .
The molecule <smiles>CC(=CCC1=CC2=C(C=C1OC)OC[C@@]3([C@H]2OC4=C3C=CC(=C4)O)O)C</smiles> is a member of the class of pterocarpans carrying two hydroxy substituents at positions 6a and 9 as well as prenyl and methoxy substituents at positions 2 and 3 respectively. It has a role as a plant metabolite. It is a member of pterocarpans, a member of phenols and an aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidyl-L-serine in which the phosphatidyl acyl groups are both myristoyl. It is also related to or classified as phosphatidyl-L-serine . It is also related to or classified as tetradecanoate ester .
The molecule <smiles>CC(C)(CO)C(=O)C(O)=O</smiles> is an oxo monocarboxylic acid that is 2-oxobutanoic acid in which both of the hydrogens at position 3 are substituted by methyl groups and one of the hydrogens at position 4 is substituted by a hydroxy group. Its functional parent is pantoic acid. It is a conjugate acid of 2-dehydropantoate. It is also related to or classified as hydroxy monocarboxylic acid, oxo monocarboxylic acid.
The molecule <smiles>C12(OC3(C(C(Cl)=C4C(C3([H])C1(C(OC(C2C)C)=O)[H])=COC(=C4)/C=C/C(C(C)O)C)=O)C)O</smiles> is an organic heterotetracyclic compound with formula C23H27ClO7 isolated from Chaetomium globosum. It is a diastereoisomer of chaetomugilin A (which has a significantly different optical rotation). It has the role of Chaetomium metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as organochlorine compound . It is also related to or classified as lactol .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1ccccc1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl groups (the 3S,6S-diastereomer). It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CC(C)=CCc1cc(c(O)cc1O)-c1cc2cc3OCOc3cc2o1</smiles> is an organic heterotricyclic compound that is 5,6-methylenedioxybenzofuran substituted by a 2,4-dihydroxy-5-prenylphenyl moiety at position 2. Isolated from the roots of Sophora flavescens, it exhibits cytotoxic activity against the KB epidermoid carcinoma cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as organic heterotricyclic compound, resorcinols, oxacycle.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)NC(=O)C)O)CO)O)O</smiles> is a branched pentasaccharide consisting of a linear sequence of beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-mannose and N-acetyl-D-glucosamine residues linked (1->4), (1->3) and (1->4), to the galactose residue of which is (1->6)-linked an N-acetyl-beta-D-glucosaminyl residue. It has a role as an epitope. It is a glucosamine oligosaccharide and an amino pentasaccharide.
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=NC=C3</smiles> is 1-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>CCCCCCCCCCCCCC(=O)OCC(COP(O)(O)=O)OC(=O)CCCCCCCCCCCCC</smiles> is A phosphatidic acid in which the phosphatidyl acyl groups are both myristoyl. It is a conjugate acid of 1,2-dimyrsitoylphosphatidate(2-). It is also related to or classified as phosphatidic acid .
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)CN(C)C(=O)NC(C)C</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone, beta-hydroxy ketone.
The molecule <smiles>CC(C)\C=C1/NC(=O)\C(NC1=O)=C\C1=CC=CC=C1</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which the two hydrogen at position 3 and those at position 6 are replaced by benzylidene and isobutylidene groups (the 3Z,6Z-geoisomer). It has the role of metabolite. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>CC(C)=CCc1cc(cc(O)c1O)\C=C\C(O)=O</smiles> is A hydroxycinnamic acid that is trans-caffeic acid substituted by a prenyl group at position 5. Isolated from Brazilian propolis, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is trans-caffeic acid. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCCCC)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen. It derives from a Man-beta1-2-Ins-1-P-Cer(d20:0/26:0).
The molecule <smiles>CCCCC\C=C/CC\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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2-trans,6-cis)-dodeca-2,6-dienoic acid. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is coenzyme A. Its functional parent is (2-trans,6-cis)-dodeca-2,6-dienoic acid. It is also related to or classified as unsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>[H][C@]1(O[C@@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycolyl and which has beta-configuration at the anomeric centre. It has the role of antigen. It has the role of mammalian metabolite. It is also related to or classified as N-glycoloylneuraminic acid .
The molecule <smiles>[H][C@@]12CC=C3C[C@H](CC[C@]3(C)[C@@]1([H])CC[C@]1(C)C(=CC[C@@]21[H])c1cccnc1)OC(C)=O</smiles> is A sterol ester obtained by formal condensation of the 3-hydroxy group of abiraterone with the carboxy group of acetic acid. A prodrug that is converted in vivo into abiraterone. Used for treatment of metastatic castrate-resistant prostate cancer. It has the role of antineoplastic agent. It has the role of prodrug. It has the role of EC 1.14.99.9 (steroid 17alpha-monooxygenase) inhibitor. Its functional parent is abiraterone.  It is also related to or classified as sterol ester . It is also related to or classified as pyridines.
The molecule <smiles>CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC1=O</smiles> is A member of the class of 2,5-diketopiperazines that is piperazine-2,5-dione in which one hydrogen at position 3 and one hydrogen at position 6 are replaced by benzyl and isobutyl groups (the 3S,6S-diastereomer). It has the role of metabolite. It is also related to or classified as 2,5-diketopiperazines .
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@]([H])(CC=C4[C@]5([H])[C@](C)(O)[C@H](C)CC[C@@]5(CC[C@@]34C)C(O)=O)[C@@]1(C)C[C@@H](O)C(=O)C2(C)C</smiles> is A pentacyclic triterpenoid that is urs-12-ene substituted by a carboxy group at position 28, alpha-configured hydroxy groups at positions 2 and 19 and an oxo group at position 3. Isolated from the whole plants of Geum japonicum, it exhibits activity against HIV-1 protease. It has the role of metabolite. It has the role of HIV protease inhibitor. It is also related to or classified as diol . It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pentacyclic triterpenoid, oxo monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCC(=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 an acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA. It is a polyunsaturated fatty acyl-CoA(4-) and an ultra-long-chain fatty acyl-CoA(4-). It is a conjugate base of a (10Z,13Z,16Z,19Z,22Z,25Z)-octacosahexaenoyl-CoA.
The molecule <smiles>S(O[C@H]1[C@@H](O)[C@H](OC(O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO)(O)(=O)=O</smiles> is an amino disaccharide that is 2-acetamido-3-O-sulfo-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding 2-acetamido-beta-D-glucopyranoside. Its functional parent is beta-D-GlcpNAc-(1->6)-D-GalpNAc. It is also related to or classified as acetamides, amino disaccharide, oligosaccharide sulfate.
The molecule <smiles>CC(C)S([O-])(=O)=O</smiles> is an alkanesulfonate that is obtained by removal of a proton from the sulfonic acid group of propane-2-sulfonic acid. It has the role of xenobiotic. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>[I-].[I-].[I-].[I-].[H]C(=C([H])c1oc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)CCC[N+](C)(C)CCCN2C=CC(C=C2)=C([H])C([H])=C([H])c2oc3ccccc3[n+]2C)C=C1</smiles> is PoPo-3. It has the role of fluorochrome.  It is also related to or classified as PoPo-3(4+) . It is also related to or classified as organic iodide salt, cyanine dye.
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 dexamethasone. It has the role of glucocorticoid receptor agonist. Its functional parent is dexamethasone. It is a conjugate acid of dexamethasone 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(4) steroid . It is also related to or classified as 17-hydroxy steroid, steroid phosphate, fluorinated steroid.
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)NC(C)C</smiles> is 1-[[(3S,9R,10R)-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]-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>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC[C@H](C)C(O)=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is A (5alpha)-3-oxocholestan-26-oic acid that has S configuration at position 25 (the carbon attached to the carboxy group). It is a conjugate acid of (25S)-dafachronate. It is also related to or classified as (5alpha)-3-oxocholestan-26-oic acid .
The molecule <smiles>[H][C@@]12C=Cc3cc(C)c(O)cc3[C@@]1(C)CC[C@H](O)C2(C)C</smiles> is A diterpenoid that is podocarpa-6,8,11,13-tetraene substituted by a methyl group at position 13 and hydroxy groups at position 3 and 12. Isolated from Securinega suffruticosa, it exhibits cytotoxicity towards human cancer cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as diterpenoid . It is also related to or classified as phenols . It is also related to or classified as secondary alcohol .
The molecule <smiles>C[C@H](CCN)[C@H](C(=O)O)N</smiles> is a D-alpha-amino acid that is D-isoleucine bearing an amino substituent at position 5. It is a D-alpha-amino acid and a D-isoleucine derivative. It is a conjugate base of a (3R)-3-methyl-D-ornithine(1+).
The molecule <smiles>CC(C)S(O)(=O)=O</smiles> is an alkanesulfonic acid in which the sulfonic acid group is attached to a propan-2-yl group. It is a conjugate acid of propane-2-sulfonate. It is also related to or classified as alkanesulfonic acid.