mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC(=O)C[C@@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3R)-3-amino-3-(4-chlorophenyl)propanoate. It is also related to or classified as methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate .
The molecule <smiles>COc1cc(CCNC(=O)C(OCC#C)c2ccc(Cl)cc2)ccc1OCC#C</smiles> is A monocarboxylic acid amide resulting from the condensation of the carboxy group of p-chloromandelic acid propargyl ether with the amino group of 2-[3-methoxy-4-(prop-2-yn-1-yloxy)phenyl]ethylamine. It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as aromatic ether, monochlorobenzenes.
The molecule <smiles>O[N+]([O-])=O.Clc1cc(Cl)c2[C@@H](c3ccccc3CCc2c1)n1ccnc1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-eberconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CCCCCCCCCCCC(=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(1-) obtained by deprotonation of the phosphate OH group of dodecanoyl-AMP; the major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as medium-chain fatty acyl-AMP(1-) . It is also related to or classified as fatty acyl-AMP(1-) .
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(1-) obtained by deprotonation of the phosphate OH group of tetradecanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP(1-) .
The molecule <smiles>COC(=O)C[C@H](NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate resulting from the formal condensation of the carboxylic acid group of N-(isopropoxycarbonyl)-L-valine with the amino group of methyl (3S)-3-amino-3-(4-chlorophenyl)propanoate. It is also related to or classified as methyl 3-(4-chlorophenyl)-3-{[N-(isopropoxycarbonyl)valyl]amino}propanoate .
The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (R)-fenticonazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CCC(C)c1cc(cc(c1O)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrophenol that is 2,4-dinitrophenol substituted by a butan-2-yl group at position 2. It is also related to or classified as dinitrophenol .
The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-fenticonazole. It is a conjugate acid of (R)-fenticonazole. It is also related to or classified as organic cation.
The molecule <smiles>COCC(C)N(C(=O)CCl)c1c(C)csc1C</smiles> is an  organochlorine compound that is 2-chloroacetamide substituted by a 2,4-dimethylthiophen-3-yl and a 1-methoxypropan-2-yl group at the nitrogen atom. It is also related to or classified as ether .  It is also related to or classified as organochlorine compound . It is also related to or classified as thiophenes, aromatic amide.
The molecule <smiles>CCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1</smiles> is A gallate ester obtained by condensation of the carboxy group of gallic acid with the hydroxy group of octanol. It has the role of hypoglycemic agent. It has the role of plant metabolite. It has the role of food antioxidant. It is also related to or classified as gallate ester.
The molecule <smiles>N(N=C(CC)CC)C1=NC(=CS1)C2=CC=C(C=C2)Cl</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(pentan-3-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as 1,3-thiazoles, monochlorobenzenes.
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(1-) obtained by deprotonation of the phosphate OH group of hexadecanoyl-AMP; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-AMP(1-) . It is also related to or classified as long-chain fatty acyl-AMP(1-) .
The molecule <smiles>CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC[C@@H](NC[C@@H](N)CS)C(C)C)C(O)=O</smiles> is A dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has the role of peptidomimetic. It has the role of EC 2.5.1.58 (protein farnesyltransferase) inhibitor. It is also related to or classified as dipeptide .
The molecule <smiles>COC(=O)\C=C(/C)CC[C@@H]1O[C@@]1(C)CC[C@H]1OC1(C)C</smiles> is A juvenile hormone that is methyl farnesoate in which the 6,7 and 10,11-double bonds have been epoxidised. It has the role of animal metabolite. Its functional parent is methyl farnesoate.  It is also related to or classified as epoxide . It is also related to or classified as fatty acid methyl ester . It is also related to or classified as juvenile hormone.
The molecule <smiles>COC(=O)CC(NC(=O)[C@@H](NC(=O)OC(C)C)C(C)C)c1ccc(Cl)cc1</smiles> is A diastereoisomeric mixture of L-(R)- and L-(S)-valifenalate. An anti-peronosporic fungicide, it is used to control mildew in many crops including grapes, potatoes and tomatoes. It has the role of antifungal agrochemical. It is also related to or classified as diastereoisomeric mixture, acylamino acid fungicide.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc(C(Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-fenticonazole nitrate. Used for the treatment of vaginal candidiasis. It has the role of antibacterial drug. It is also related to or classified as racemate, imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>COc1cc2nc(nc(N)c2cc1OC)N1CCN(CC1)C(=O)c1ccco1</smiles> is A member of the class of  piperazines that is piperazine substituted by a furan-2-ylcarbonyl group and a 4-amino-6,7-dimethoxyquinazolin-2-yl group at positions 1 and 4 respectively. It has the role of antihypertensive agent. It has the role of alpha-adrenergic antagonist. It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor.   It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as furans, piperazines, aromatic ether, quinazolines.
The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2ccc(Sc3ccccc3)cc2)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-fenticonazole. It is a conjugate acid of (S)-fenticonazole. It is also related to or classified as organic cation.
The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)C(O)=O</smiles> is A monocarboxylic acid that is oxoacetic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at position 2.  It is also related to or classified as ether . It is also related to or classified as monocarboxylic acid, aromatic amide.
The molecule <smiles>CCC(C)n1c(=O)[nH]c(C)c(Br)c1=O</smiles> is A pyrimidone that is pyrimidine-2,4(1H,3H)-dione substituted by a bromo group at position 5, a butan-2-yl group at position 3 and a methyl group at position 6. It is also related to or classified as organobromine compound . It is also related to or classified as pyrimidone.
The molecule <smiles>COC(=O)[C@@H]1O[C@@]1(C)CC\C=C(/C)CC[C@H]1OC1(C)C</smiles> is A juvenile hormone that is methyl farnesoate in which the 2,3 and 10,11-double bonds have been epoxidised. Found in the stink bug, Plautia stali. It has the role of animal metabolite. Its functional parent is methyl farnesoate.  It is also related to or classified as epoxide . It is also related to or classified as fatty acid methyl ester . It is also related to or classified as juvenile hormone.
The molecule <smiles>Clc1nsc(C(=O)Nc2ccccc2C#N)c1Cl</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 3,4-dichloro-1,2-thiazole-5-carboxylic acid with o-cyanoaniline. It is a fungicide used for the control of rice blast. It has the role of antifungal agrochemical. It is also related to or classified as nitrile . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound . It is also related to or classified as 1,2-thiazoles, anilide fungicide.
The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CCl</smiles> is an  organochlorine compound that is 2-chloroacetamide substituted by a (2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl) group at the nitrogen atom.  It is also related to or classified as ether . It is also related to or classified as organochlorine compound . It is also related to or classified as benzenes, aromatic amide.
The molecule <smiles>CC(C)=NNc1nc(cs1)-c1ccc(Cl)cc1</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(propan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as 1,3-thiazoles, monochlorobenzenes.
The molecule <smiles>COc1cc(CN=C=S)cc(OC)c1OC</smiles> is A member of the class of isothiocyanates in which the substituent attached to nitrogen is specified as 3,4,5-trimethoxybenzyl. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor.  It is also related to or classified as isothiocyanate . It is also related to or classified as methoxybenzenes.
The molecule <smiles>O(C(CCCCCCCCCCCCCCC)=O)C(CCCCCCCCC)CCCCCCCC(=O)[O-]</smiles> is A long-chain fatty acid anion that is the conjugate base of 9-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as FAHFA anion . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>[NH3+][C@@H](CCCCNc1[nH+]c(=N)ccn1[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]1O)C([O-])=O</smiles> is an organophosphate oxoanion that is CMP(2-) in which the 2-keto group on the cytosine ring is substituted by an epsilon-L-lysyl residue. Major structure at pH 7.3 (according to Marvin v. 6.2.0). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-isoconazole. It is a conjugate acid of (S)-isoconazole. It is also related to or classified as organic cation.
The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (R)-isoconazole. It is a conjugate acid of (R)-isoconazole. It is also related to or classified as organic cation.
The molecule <smiles>CC\C(C)=N\Nc1nc(cs1)-c1ccc(Cl)cc1</smiles> is A member of the class of 1,3-thiazoles that is 2-[2-(butan-2-ylidene)hydrazino]-1,3-thiazole carrying an additional 4-chlorophenyl substituent at position 4. It has the role of EC 2.3.1.48 (histone acetyltransferase) inhibitor.  It is also related to or classified as hydrazone . It is also related to or classified as 1,3-thiazoles, monochlorobenzenes.
The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCc2c(Cl)cccc2Cl)c(Cl)c1</smiles> is A member of the class of imidazoles that carries a 2-[(2,6-dichlorobenzyl)oxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCCCC)CCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 5-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CCNC(=O)c1noc(c1-c1ccc(CN2CCOCC2)cc1)-c1cc(C(C)C)c(O)cc1O</smiles> is A monocarboxylic acid amide obtained by formal condensation of the carboxy group of 5-(2,4-dihydroxy-5-isopropylphenyl)-4-[4-(morpholin-4-ylmethyl)phenyl]-1,2-oxazole-3-carboxylic acid with the amino group of ethylamine. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of Hsp90 inhibitor. It is also related to or classified as monocarboxylic acid amide .   It is also related to or classified as isoxazoles . It is also related to or classified as resorcinols, morpholines, aromatic amide.
The molecule <smiles>CC(C)(C)c1ccc(cc1)C(=CC(=O)N1CCOCC1)c1ccc(Cl)nc1</smiles> is an enamide resulting from the formal condensation of 3-(p-tert-butylphenyl)-3-(6-chloropyridin-2-yl)acrylic acid with the amino group of morpholine. A fungicide developed in China, it shows high antifungal activity against diseases caused by Phytophthora infestans, Phytophthora capsici, Rhizoctonia solani, Peronophythora litchi, and Pseudoperonospora cubensis. It has the role of fungicide. It is also related to or classified as tertiary carboxamide .   It is also related to or classified as enamide . It is also related to or classified as morpholines, chloropyridine.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCC)CCCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 13-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>COc1ccc2C=CC(C)(C)Oc2c1</smiles> is A member of the class of chromenes that is 2H-chromene substituted by a methoxy group at position 7 and two methyl groups at position 2. It has the role of precocenes. It has the role of plant metabolite. It is also related to or classified as chromenes, aromatic ether.
The molecule <smiles>OC(c1ccc(Cl)cc1)(c1cncnc1)c1ccccc1Cl</smiles> is A member of the class of pyrimidines that is pyrimidin-5-ylmethanol in which one of the hydrogens attached to the carbon bearing the hydroxy group is replaced by a 2-chlorophenyl group while the other is replaced by a 4-chlorophenyl group. It is also related to or classified as tertiary alcohol . It is also related to or classified as pyrimidines, monochlorobenzenes.
The molecule <smiles>Clc1ccc(C(Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is A member of the class of imidazoles that carries a 2-[(7-chloro-1-benzothiophen-3-yl)methoxy]-2-(2,4-dichlorophenyl)ethyl group at position 1. It is also related to or classified as dichlorobenzene .  It is also related to or classified as ether . It is also related to or classified as imidazoles, 1-benzothiophenes.
The molecule <smiles>CCc1cccc(C)c1N(C(C)COC)C(=O)CS(O)(=O)=O</smiles> is an organosulfonic acid that is 2-oxoethanesulfonic acid substituted by a (2-ethyl-6-methylphenyl)(1-methoxypropan-2-yl)amino group at postion 2. It is also related to or classified as ether . It is also related to or classified as organosulfonic acid . It is also related to or classified as aromatic amide.
The molecule <smiles>N[C@@H](CCCCNc1nc(=N)ccn1[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O)C(O)=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate that is CMP in which the 2-keto group on the cytosine ring is replaced by an epsilon-L-lysyl residue. Its functional parent is cytidine 5'-monophosphate. Its functional parent is lysidine. It is a conjugate acid of lysidine monophosphate(1-). It is also related to or classified as cytidines, L-lysine derivative, pyrimidine ribonucleoside 5'-monophosphate, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCC)CCCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 12-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>O[C@@H]1[C@@H](COS([O-])(=O)=O)O[C@@H](Oc2cc3C[C@@H](C(O)=O)\[N+](=C/C=C4C[C@@H](NC(=C\4)C(O)=O)C(O)=O)c3cc2O)[C@H](O)[C@H]1O</smiles> is Prebetanin. Its functional parent is betanidin.  It is also related to or classified as glycoside . It is also related to or classified as betalain.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCCC)CCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 7-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCC)CCCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 11-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of (S)-sertaconazole and nitric acid. It is also related to or classified as organic nitrate salt.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OCC(CSCC(=O)NCCO[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1NC(C)=O)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A monothioglycerolipid in which the parent monothioglycerol is esterified on O-1 and O-2 by stearoyl groups and on S-3 by a 2-[(2-{beta-D-Glcp-(1->4)-[beta-D-Glcp-(1->4)-beta-D-Glcp-(1->6)]-beta-D-GlcpNAc-1-O-yl}ethyl)amino]-2-oxoethyl group.    It is also related to or classified as carboxylic ester . It is also related to or classified as organosulfur compound, amino tetrasaccharide, monothioglycerolipid, glycerolipid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCC)CCCCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 10-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>[H+].Clc1ccc([C@@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic cation obtained by protonation of the imidazole group of (S)-sertaconazole. It is a conjugate acid of (S)-sertaconazole. It is also related to or classified as organic cation.
The molecule <smiles>[H+].Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is arasertaconazole(1+). It is a conjugate acid of arasertaconazole. It is also related to or classified as organic cation.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is A glycophytoceramide having an alpha-D-Gal-(1->2)alpha-DGal glycosyl group at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has the role of antigen. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC(O)COP([O-])(=O)OC[C@@H](CO)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC)OC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,2,2'-trilinoleoyl-1'-monolysocardiolipin; major species at pH 7.3. It is also related to or classified as trininoleoyl-monolysocardiolipin(2-) . It is also related to or classified as 1-monolysocardiolipin(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine 36:0 in which both phosphatidyl acyl groups are specified as stearoyl (octadecanoyl). Its functional parent is octadecanoic acid. It is also related to or classified as phosphatidylcholine 36:0 .
The molecule <smiles>C(C(=O)C(N1C=CN=C1)OC2=CC=C(C=C2)Cl)(C)(C)C</smiles> is A ketone that is butan-2-one substituted by a 4-chlorophenoxy and a 1H-imidazol-1-yl group at position 1 and 2 methyl groups at position 3. It is also related to or classified as hemiaminal ether . It is also related to or classified as ketone . It is also related to or classified as imidazoles, aromatic ether, monochlorobenzenes.
The molecule <smiles>O[N+]([O-])=O.Clc1ccc([C@H](Cn2ccnc2)OCc2csc3c(Cl)cccc23)c(Cl)c1</smiles> is an organic nitrate salt obtained by reaction of equimolar amounts of arasertaconazole and nitric acid. The active R-enantiomer of sertaconazole nitrate that is used for treatment of vulvovaginal candidiasis. The racemate itself is also used as a broad-spectrum antifungal drug. It is also related to or classified as organic nitrate salt, imidazole antifungal drug, conazole antifungal drug.
The molecule <smiles>CSCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CCNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CN</smiles> is A synthetic 25-membered heterodetic cyclic peptide consisting of a 14-membered linear component attached to an 11-membered cyclic portion. A CK2 inhibitor with potential antineoplastic activity. It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of angiogenesis modulating agent. It has the role of apoptosis inducer. It is also related to or classified as polypeptide . It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC(CCCCCCCCCC)CCCCCCC([O-])=O</smiles> is A long-chain fatty acid anion that is the conjugate base of 8-PAHSA, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has the role of hypoglycemic agent. It has the role of anti-inflammatory agent. It has the role of human metabolite. It is also related to or classified as long-chain fatty acid anion .
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](O)COC(=O)CCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 2-monolysocardiolipin(2-) obtained by deprotonation of the phosphate OH groups of 1,1'-dilinoleoyl-2-oleoyl monolysocardiolipin; major species at pH 7.3. It is also related to or classified as 2-monolysocardiolipin(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 (S)-enantiomer of vinclozolin. It is also related to or classified as 3-(3,5-dichlorophenyl)-5-ethenyl-5-methyl-2,4-oxazolidinedione .