mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>OC(Cn1cncn1)(c1ccc(F)cc1)c1ccccc1F</smiles> is A tertiary alcohol that is ethanol in which one of the hydrogens at position 1 is replaced by an p-fluorophenyl group, the other hydrogen at position 1 is replaced by a p-fluorophenyl group, and one of the hydrogens at position 2 is replaced by a 1H-1,2,4-triazol-1-yl group. It is also related to or classified as tertiary alcohol .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as triazoles.
The molecule <smiles>CCCCCC\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCC\C=C/CCCCCC</smiles> is A phosphatidylcholine 32:2 in which both phosphatidyl acyl groups are specified as palmitoleoyl. It has the role of mouse metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as phosphatidylcholine 32:2 .
The molecule <smiles>C[C@@]1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> is A 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione that is the (R)-enantiomer of vinclozolin. It is also related to or classified as 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione .
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)[C@H](O[C@@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc undecasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C[C@]12CC[C@@H](O)[C@@H](CCC([O-])=O)[C@@H]1CCC2=O</smiles> is an oxo monocarboxylic acid anion that is the conjugate base of 5-hydroxy-3-[(3aS,4S,5R,7aS)-7a-methyl-1,5-dioxo-octahydro-1H-inden-4-yl]propanoate, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as carbocyclic fatty acid anion, oxo monocarboxylic acid anion, hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]3OC[C@H]3O[C@@H](O[C@H]4[C@H](O)[C@@H](NC(C)=O)[C@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](NC(C)=O)[C@H]5O[C@@H]5O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]5O)O[C@@H]4CO)[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It is also related to or classified as amino oligosaccharide.
The molecule <smiles>CCCCC(O)(Cn1cncn1)c1ccc(Cl)cc1Cl</smiles> is A member of the class of triazoles that is 1-hexyl-1H-1,2,4-triazole in which the hydrogens at position 2 of the hexyl chain are replaced by hydroxy and 2,4-dichlorophenyl groups. It has the role of chelator. It is also related to or classified as dichlorobenzene . It is also related to or classified as tertiary alcohol . It is also related to or classified as triazoles.
The molecule <smiles>Fc1ccc(Cc2n[nH]c(=O)c3ccccc23)cc1C(=O)N1CCN(CC1)C(=O)C1CC1</smiles> is A member of the class of N-acylpiperazines obtained by formal condensation of the carboxy group of 2-fluoro-5-[(4-oxo-3,4-dihydrophthalazin-1-yl)methyl]benzoic acid with the free amino group of N-(cyclpropylcarbonyl)piperazine; used to treat advanced ovarian cancer. It has the role of antineoplastic agent. It has the role of EC 2.4.2.30 (NAD(+) ADP-ribosyltransferase) inhibitor. It has the role of apoptosis inducer.    It is also related to or classified as monofluorobenzenes . It is also related to or classified as phthalazines, N-acylpiperazine, cyclopropanes.
The molecule <smiles>CC1(OC(=O)N(C1=O)c1cc(Cl)cc(Cl)c1)C=C</smiles> is A member of the class of oxazolidinones that is 5-ethenyl-5-methyl-2,4-oxazolidinedione in which the imide hydrogen is replaced by a 3,5-dichlorophenyl group. It is also related to or classified as dichlorobenzene . It is also related to or classified as dicarboximide . It is also related to or classified as oxazolidinone, olefinic compound.
The molecule <smiles>CCOC1Oc2ccc(OS(C)(=O)=O)cc2C1(C)C</smiles> is A methanesulfonate ester that is methanesulfonic acid in which the hydrogen of the hydroxy group has been replaced by a 2-ethoxy-3,3-dimethyl-2,3-dihydro-1-benzofuran-5-yl group. It is also related to or classified as methanesulfonate ester . It is also related to or classified as ether . It is also related to or classified as 1-benzofurans.
The molecule <smiles>CC(C1CC1)C(O)(Cn1cncn1)c1ccc(Cl)cc1</smiles> is A tertiary alcohol that is butan-2-ol substituted by a 4-chlorophenyl group at position 2, a cyclopropyl group at position 3 and a 1H-1,2,4-triazol-1-yl group at position 1. It is also related to or classified as tertiary alcohol . It is also related to or classified as triazoles, cyclopropanes, monochlorobenzenes.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC[C@H]1[C@@H]2CCC(=O)[C@@]2(C)CC[C@H]1O</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of 3-[(3aS,4S,5R,7aS)-5-hydroxy-7a-methyl-1-oxo-octahydroinden-4-yl]propanoyl-CoA; major species at pH 7.3. It is also related to or classified as carbocyclic fatty acyl-CoA(4-).
The molecule <smiles>C1(=NC=C(C=C1C(=O)O)COC)C2=NC(C(N2)(C)C(C)C)=O</smiles> is A pyridinemonocarboxylic acid that is nicotinic acid which is substituted substituted at position 5 by a methoxymethyl group and at position 2 by a 4,5-dihydro-1H-imidazol-2-yl group, that in turn is substituted by isopropyl, methyl, and oxo groups at positions 4, 4, and 5, respectively.  It is also related to or classified as ether . It is also related to or classified as imidazolone, pyridinemonocarboxylic acid, imidazolines.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-oxo-23,24-bisnor-chol-4-en-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as steroid acid anion.
The molecule <smiles>CCCCC(Cn1cncn1)(C#N)c1ccc(Cl)cc1</smiles> is A nitrile that is hexanenitrile substituted at the 2-position by p-chlorophenyl and (1,2,4-triazol-1-yl)methyl groups. It is also related to or classified as nitrile . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>CC(C)(C)C(O)(CCc1ccc(Cl)cc1)Cn1cncn1</smiles> is A tertiary alcohol that is pentan-3-ol substituted by a 4-chlorophenyl, methyl, methyl, and a 1H-1,2,4-triazol-1-ylmethyl at positions 1, 4, 4 and 3 respectively. It is also related to or classified as tertiary alcohol . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>CC(CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C=O</smiles> is A 26-oxo steroid resulting from the oxidation of 3-oxocholest-4-en-26-ol to the corresponding aldehyde. Its functional parent is cholest-4-en-3-one.   It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid aldehyde, 26-oxo steroid, cholestanoid.
The molecule <smiles>C[C@H](CCC[C@H](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)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate groups of (25S)-3beta-hydroxy-5-cholesten-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>CCNc1nc(NC(C)CC)nc(OC)n1</smiles> is A diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a methoxy group at position 6. It is also related to or classified as diamino-1,3,5-triazine, methoxy-1,3,5-triazine.
The molecule <smiles>CCN(CC)C(=O)C(C)Oc1cccc2ccccc12</smiles> is A monocarboxylic acid amide that is propanamide substituted by two ethyl groups at the nitrogen atom and a naphthalen-1-yloxy group at position 2.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as naphthalenes, aromatic ether.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)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 acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnor-chol-4-en-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)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 acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>Fc1ccc(cc1)C1(Cn2cncn2)OC1c1ccccc1Cl</smiles> is an  epoxide that is oxirane substituted by a 2-chlorophenyl, 4-fluorophenyl and a 1H-1,2,4-triazol-1-ylmethyl groups. It is also related to or classified as epoxide .   It is also related to or classified as monofluorobenzenes . It is also related to or classified as triazoles, monochlorobenzenes.
The molecule <smiles>CCNc1nc(Cl)nc(NC(C)CC)n1</smiles> is A diamino-1,3,5-triazine that is N-(butan-2-yl)-N'-ethyl-1,3,5-triazine-2,4-diamine substituted by a chloro group at position 6. It is also related to or classified as chloro-1,3,5-triazine, diamino-1,3,5-triazine.
The molecule <smiles>OCCCCC\C=C/C[C@@H](O)C(O)\C=C\C(O)C\C=C/CCCC(O)=O</smiles> is an icosanoid that is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid carrying four hydroxy substituents at positions 8, 11, 12 and 20. An intermediary metabolite from the 12(R)-lipoxygenase pathway. It has the role of human metabolite. Its functional parent is (5Z,9E,14Z)-icosa-5,9,14-trienoic acid.  It is also related to or classified as long-chain fatty acid . It is also related to or classified as icosanoid . It is also related to or classified as hydroxy polyunsaturated fatty acid, straight-chain fatty acid, trienoic fatty acid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(O)=O</smiles> is A steroid acid that is 23,24-bisnor-chol-4-en-22-oic acid bearing an additional oxo substituent at position 3. It is a conjugate acid of 3-oxo-23,24-bisnorchol-4-en-22-oate.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as steroid acid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C(O)=O</smiles> is an oxo seco-steroid that is 9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid bearing an additional phenolic hydroxy substituent at position 3. It is a conjugate acid of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oate. It is also related to or classified as phenols . It is also related to or classified as 7-oxo monocarboxylic acid, carbobicyclic compound, oxo seco-steroid.
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@H](CCc3cc(O)ccc3C)C(=O)CC[C@]12C)C([O-])=O</smiles> is A steroid acid anion that is the conjugate base of 3-hydroxy-9-oxo-9,10-seco-23,24-bisnorchola-1,3,5(10)-trien-22-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 7-oxo monocarboxylic acid anion, steroid acid anion.
The molecule <smiles>Cc1nc2C(O)CCCn2c(=O)c1CCN1CCC(CC1)c1noc2cc(F)ccc12</smiles> is A member of the class of pyridopyrimidines that is 9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one carrying an additional 2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl group at position 2. It is also related to or classified as secondary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridopyrimidine . It is also related to or classified as heteroarylpiperidine, 1,2-benzoxazoles.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A fatty acid ester obtained by the formal condensation of the carboxy group of hexadecanoic acid with the hydroxy group of 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one. It is also related to or classified as fatty acid ester . It is also related to or classified as organofluorine compound . It is also related to or classified as pyridopyrimidine . It is also related to or classified as heteroarylpiperidine, 1,2-benzoxazoles.
The molecule <smiles>Cl.Cl.COC(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1c1ncc([nH]1)-c1ccc(cc1)-c1ccc(cc1)-c1cnc([nH]1)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)OC)C(C)C</smiles> is A hydrochloride obtained by combining daclatasvir with two molar equivalents of hydrochloric acid. It is a potent inhibitor of nonstructural protein 5A and is used for treatment of hepatitis C. It has the role of antiviral drug. It has the role of nonstructural protein 5A inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)CCl</smiles> is A tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Ala by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor. It has the role of EC 3.4.21.64 (peptidase K) inhibitor. Its functional parent is succinic acid. It is also related to or classified as methyl ester . It is also related to or classified as tripeptide . It is also related to or classified as alpha-chloroketone.
The molecule <smiles>CN1OC(C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A diastereoisomeric mixture of (3R,5S)- and (3R,5R)-pyrisoxazole. A novel isomeric fungicide primarily used for control of control tomato botrytis and also for fungal diseases of wheat and other crops. It has the role of EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It has the role of antifungal agrochemical. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (R)-enantiomer of paliperidone palmitate. It is also related to or classified as 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate .
The molecule <smiles>C[C@@H]([C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C)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 acyl-CoA oxoanion resulting from the removal of all four protons from the phosphate and diphosphate groups of 3-oxo-23,24-bisnorchola-1,4-dien-22-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>C[C@H](CCC[C@H](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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is an acyl-CoA(4-) resulting from the removal of all four protons from the phosphate and diphosphate groups of (25S)-3-oxocholest-4-en-26-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) . It is also related to or classified as (2S)-2-methylacyl-CoA(4-) .
The molecule <smiles>CN1O[C@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5R)-diastereomer of pyrisoxazole. It is also related to or classified as 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine .
The molecule <smiles>C[C@@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@H]1O</smiles> is A UDP-L-rhamnose(2-) in which the rhamnose portion has beta-configuration at its anomeric centre; the major form of UDP-beta-L-rhamnose at pH 7.3. It is also related to or classified as UDP-L-rhamnose(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxytetracosanoic acid. It is a conjugate acid of 2-carboxytetracosanoyl-CoA(5-). It is also related to or classified as 2-carboxyacyl-CoA .
The molecule <smiles>C[C@@]12C[C@@H]([C@]3([C@]([C@]2([H])CC[C@@]1(C(COP(=O)([O-])[O-])=O)O)(CCC=4[C@]3(C)C=CC(C4)=O)[H])[H])O.[Na+].[Na+]</smiles> is an organic sodium salt of prednisolone phosphate. It is an ophthalmology drug used for the treatment of short-term inflammatory eye conditions and helps relieve inflammation, redness and irritation of the eyes. It has the role of prodrug. It has the role of anti-allergic agent. It has the role of glucocorticoid receptor agonist. It has the role of ophthalmology drug. It has the role of anti-inflammatory agent. It is also related to or classified as glucocorticoid, organic sodium salt.
The molecule <smiles>COC(=O)CCC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(=O)CCl</smiles> is A tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has the role of EC 3.4.21.37 (leukocyte elastase) inhibitor. Its functional parent is succinic acid. It is also related to or classified as methyl ester . It is also related to or classified as tripeptide . It is also related to or classified as alpha-chloroketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(C(O)=O)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 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the the carboxy groups of 2-carboxyhexacosanoic acid. It is a conjugate acid of 2-carboxyhexacosanoyl-CoA(5-). It is also related to or classified as 2-carboxyacyl-CoA .
The molecule <smiles>CN1OC(CC1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A member of the class of oxazolidines that is 2,3-dimethyl-1,2-oxazolidine carrying additional 3-pyridyl and  4-chlorophenyl substituents at positions 3 and 5 respectively. It is also related to or classified as pyridines, oxazolidines, monochlorobenzenes.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of trilinoleoyl 2-monolysocardiolipin(2-). It is also related to or classified as 2-monolysocardiolipin .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as oleoyl. Its functional parent is oleic acid. Its functional parent is linoleic acid. It is a conjugate acid of 1,1',2-trilinoleoyl-2'-oleoyl cardiolipin(2-). It is also related to or classified as cardiolipin .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H]1CCCn2c1nc(C)c(CCN1CCC(CC1)c1noc3cc(F)ccc13)c2=O</smiles> is A 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate that is the (S)-enantiomer of paliperidone palmitate. It is also related to or classified as 3-{2-[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]ethyl}-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl hexadecanoate .
The molecule <smiles>CC1C(C)(C)c2cc3COCC(C)c3cc2C1(C)C</smiles> is an organic heterotricyclic compound that is 1,3,4,6,7,8-hexahydrocyclopenta[g]isochromene substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a synthetic musk used as a fragrance in cosmetics. It has the role of fragrance. It is also related to or classified as organic heterotricyclic compound, isochromenes.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A cardiolipin in which the phosphatidyl acyl groups at positions 1, 1' and 2 are specified as linoleoyl, while that at position 2' is specified as palmitoyl. Its functional parent is hexadecanoic acid. Its functional parent is linoleic acid. It is a conjugate acid of 1,1',2-trilinoleoyl-2'-palmitoyl cardiolipin(2-). It is also related to or classified as cardiolipin .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid. It is a conjugate acid of hexadecanoyl-AMP(1-). It is also related to or classified as long-chain fatty acyl-AMP .
The molecule <smiles>CN1O[C@@H](C[C@]1(C)c1cccnc1)c1ccc(Cl)cc1</smiles> is A 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine that is the (3R,5S)-diastereomer of pyrisoxazole. It is also related to or classified as 3-[5-(4-chlorophenyl)-2,3-dimethyl-1,2-oxazolidin-3-yl]pyridine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC(O)=O</smiles> is A FAHFA obtained by formal condensation of the carboxy group of palmitic acid with the hydroxy group of 10-hydroxystearic acid. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 10-PAHSA(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as FAHFA.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A fatty acyl-AMP that results from the formal condensation of the phosphoryl group of AMP with the carboxyl group of tetradecanoic (myristic) acid. Its functional parent is tetradecanoic acid. It is a conjugate acid of tetradecanoyl-AMP(1-). It is also related to or classified as long-chain fatty acyl-AMP .