mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)(COP(O)(=O)O)OC(CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 1,2-diacyl-sn-glycerol 3-phosphate in which the 1- and 2-acyl substituent are specified as oleoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively; major species at pH 7.3. Its functional parent is oleic acid. It is a conjugate acid of 1-oleoyl-2-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-). It is also related to or classified as 1,2-diacyl-sn-glycerol 3-phosphate .
The molecule <smiles>CC1=CC=C(C=C1)SC(=O)C2=C(N=C(S2)C)C(F)(F)F</smiles> is 2-methyl-4-(trifluoromethyl)-5-thiazolecarbothioic acid S-(4-methylphenyl) ester. It is also related to or classified as aromatic carboxylic acid, thiazoles.
The molecule <smiles>O[C@@H]1O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A doubly-charged organophosphate oxoanion arising from deprotonation of the phosphate OH groups of beta-D-glucose 6-phosphate; major species at pH 7.3. It has the role of fundamental metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)NC(=O)C)O)COS(=O)(=O)O)CO)O)O</smiles> is an amino disaccharide comprising N-acetyl-beta-D-galactosamine and N-acetyl-6-O-sulfo-D-glucosamine residues linked (1->4). It is an amino disaccharide, an oligosaccharide sulfate, a galactosamine oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O[C@H]1[C@@H]([C@@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@@H](O[C@@H]([C@H]2O)CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)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[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O)O)O)O)NC(C)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@@H]7CO)O[C@H]8[C@@H]([C@H]([C@@H](O[C@@H]8CO[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)O)NC(C)=O)O)NC(C)=O)O)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O[C@H]%11[C@@H]([C@H]([C@H]([C@H](O%11)CO)O)O[C@]%12(O[C@]([C@@H]([C@H](C%12)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)O)NC(C)=O)O</smiles> is an amino oligosaccharide that is a branched undecasaccharide derivative consisting of a heptasaccharide chain of alpha-sialyl, beta-D-galactose, N-acetyl-beta-D-glucosamine, alpha-D-mannose, beta-D-mannose, and two N-acetyl-beta-D-glucosamine residues linked sequentially (2->3), (1->4), (1->2), (1->3), (1->4) and (1->4), to the beta-D-mannose residue of which is (1->6)-linked a beta-D-galactosyl-(1->4)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-alpha-D-mannosyl tetrasaccharide branch and to the reducing end N-acetyl-beta-D-glucosamine residue of which is (1->6)-linked an alpha-L-fucose residue. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker cetuximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while the fucose residue may be absent. When it is the N-glycan content of the tumour necrosis factor (TNF) alpha blocker infliximab, the terminal Neu5Ac residue may be replaced by Neu5Gc, while one or both of the fucose and terminal galactose residues may be absent. It is also related to or classified as glucosamine oligosaccharide, N-glycan derivative, amino oligosaccharide.
The molecule <smiles>CC(C)(C)[S@@](=O)N1CC2=CC(=NC(=C2[C@H]1CCO)C3=CC=CC(=C3)C4=CC=CC(=C4)C#N)C(=O)NCCN5CCCC5</smiles> is (3R)-2-[(R)-tert-butylsulfinyl]-4-[3-(3-cyanophenyl)phenyl]-3-(2-hydroxyethyl)-N-[2-(1-pyrrolidinyl)ethyl]-1,3-dihydropyrrolo[3,4-c]pyridine-6-carboxamide. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>O(OC(C)(C)C)C(CCCCC)/C=C/C=C/CCCCCCCC(OC)=O</smiles> is methyl 13-butylperoxy-9,11-octadecadienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C(C#N)SC[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is an S-conjugate dipeptide consisting of L-gamma-glutamyl-L-cysteine in which the the cysteine side chain is substituted by a cyano(indol-3-yl)methyl group. It has a role as a metabolite. It is a S-conjugate, a member of indoles, a nitrile and a dipeptide. It derives from a gamma-glutamylcysteine and an indole-3-acetonitrile.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](OC=2C(C3=C(C=C(C=C3OC2C4=CC=C(C=C4)O)O)O)=O)O[C@@H]([C@H]1O)CO)[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is Kaempferol-3-glucoside-3''-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[NH3+][C@H](CCOc1ccc(cc1)C(=N\O)\C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of nocardicin A, arising from deprotonation of the carboxy groups and protonation of the amino group. It is a conjugate acid of nocardicin A(2-). It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CC(=O)N[C@@H](C1=CC=CC=C1)C(=O)[O-]</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-alpha-phenylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acyl-L-alpha-amino acid anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-L-alpha-phenylglycine.
The molecule <smiles>CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC=3C(=O)C=4C(=CC(=CC4OC3C=5C=CC(=CC5)O)O)O)O)O)O)O)O)O</smiles> is 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxyhexopyranosyl)hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C(CCCCCCCCCCCCCCCCCC)CCC(O)=O</smiles> is 4-oxo-docosanoic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>S(OC=1C=C(CC(=O)C(O)=O)C=CC1O)(O)(=O)=O</smiles> is 3-[4-hydroxy-3-(sulfooxy)phenyl]-2-oxopropanoic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1=CC(=CC=C1CC(=O)N)OCC(CN)O</smiles> is a member of the class of ethanolamines that is 2-aminoethanol substituted by a [4-(2-amino-2-oxoethyl)phenoxy]methyl group at position 1. It is a metabolite of the drug atenolol. It has a role as a marine xenobiotic metabolite and a drug metabolite. It is an aromatic ether, a member of ethanolamines, a propanolamine, a monocarboxylic acid amide and a primary amino compound.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is kaempferol 3-O-beta-D-glucopyranosyl-7-O-beta-L-rhamnopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCCC[NH2+]CCC[NH3+]</smiles> is the dication of N(8)-acetylspermidine. It has the role of human metabolite. It is a conjugate acid of N(8)-acetylspermidine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCC1=CN=C(S1)N2[C@H]([C@@H]([C@@H]2C#N)C3=CC=C(C=C3)C#CC(C)C)CO</smiles> is (2R,3R,4R)-1-(5-ethyl-2-thiazolyl)-4-(hydroxymethyl)-3-[4-(3-methylbut-1-ynyl)phenyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O1C(OC2=C(C(=O)CCC3=CC=CC=C3)C=CC(OC)=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[5-methoxy-2-(3-phenylpropanoyl)phenoxy]oxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)O)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C</smiles> is an erythromycin cation resulting from the protonation of the tertiary amino group of erythromycin D; the major species at pH 7.3. It is a conjugate acid of an erythromycin D.
The molecule <smiles>C1(C)C(O)C(C(C(O1)OC2=CC=C(C3=CC(C4=C(C=C(OC5C(C(C(C(CO)O5)O)O)O)C=C4O3)O)=O)C=C2)O)O</smiles> is 4-[7-(hexopyranosyloxy)-5-hydroxy-4-oxo-4H-1-benzopyran-2-yl]phenyl 6-deoxyhexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=C(ON=C3C)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N[C@@H](CCC(O)NC(N)=N)C(O)=O</smiles> is A hydroxy-L-arginine that is L-arginine substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol . It is also related to or classified as hydroxy-L-arginine, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>[H]C(=O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of sulfoacetaldehyde; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion .
The molecule <smiles>CC\C=C\C=C\C=C\C=C\CCCCCCCC([O-])=O</smiles> is A straight-chain, unsaturated fatty acid anion that is the conjugate base of trans-parinaric acid, arising from deprotonation of the carboxylic acid group. It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as straight-chain fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])OP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the dianion of alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol arising from deprotonation of both free diphosphate OH groups; major species at pH 7.3. It is a conjugate base of an alpha-D-Man-(1->3)-beta-D-Glc-(1->4)-alpha-D-Glc-1-diphospho-ditrans,polycis-undecaprenol.
The molecule <smiles>O(P(=O)(OCC[NH3+])[O-])C[C@H](OC(CCCCCCC/C=C\C/C=C\CCCCC)=O)COC(CCCCCCCC/C=C\CCCCCC)=O</smiles> is A phosphatidylethanolamine 35:3 zwitterion in which the acyl groups at positions 1 and 2 are specified as 10Z-heptadecenoyl and linoleoyl respectively. It is also related to or classified as phosphatidylethanolamine 35:3 zwitterion . It is also related to or classified as 1-acyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine zwitterion .
The molecule <smiles>C1(=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](CO)O2)O)O)O)OC)C[C@@H](CO)[C@H](CO)CC3=CC(=C(C=C3)O)OC</smiles> is 4-[(2R,3R)-4-(4-hydroxy-3-methoxyphenyl)-2,3-bis(hydroxymethyl)butyl]-2-methoxyphenyl beta-D-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>OC(=O)Cc1ccc(OCC=C)c(Cl)c1</smiles> is an aromatic ether in which the ether oxygen links an allyl group to the 4-position of (3-chlorophenyl)acetic acid.A non-steroidal anti-inflammatory drug, it was withdrawn from the UK market in 1979 due to concerns with its association with vasculitis and rash. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of drug allergen. It is also related to or classified as monocarboxylic acid, aromatic ether, monochlorobenzenes.
The molecule <smiles>CC(=O)NCC(=O)O</smiles> is an N-acylglycine where the acyl group is specified as acetyl. It has a role as a human metabolite. It is a N-acetyl-amino acid and a N-acylglycine. It is a conjugate acid of a N-acetylglycinate.
The molecule <smiles>C=1C=C(C=C(C1O)OC)CC(C(COC2C(C(C(C(O2)CO)O)O)O)CC3=CC(=C(C=C3)O)OC)CO</smiles> is 4-hydroxy-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butyl hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)CC3CC3</smiles> is N-[(5S,6S,9R)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH2+]1C(C2=C(CC1)C=C(C(=C2)OC)OC)CC3=CC=C(C=C3)O</smiles> is major species at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CCC3=CC=CC=C3)C)OC)C</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-phenylethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is an oligopeptide comprising of 5-oxo-L-proline, L-histidine, L-tryptophan, L-serine, L-tyrosine, 3-(2-naphthyl)-D-alanine, L-leucine, L-arginine and L-prolylglycinamide residues joined sequence by peptide linkages. It is a gonadotropin releasing hormone agonist that is used to treat central precocious puberty in children and endometriosis in women. It has the role of anti-estrogen. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as oligopeptide .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3R,9S,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. 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@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C</smiles> is an organosulfonate oxoanion that is the conjugate base of methylprednisolone 21-suleptanic acid ester, obtained by deprotonation of the sulfo group. Major species at pH 7.3. It is also related to or classified as organosulfonate oxoanion .
The molecule <smiles>CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is an acetate salt obtained by reaction of nafarelin with one equivalent of acetic acid. It has the role of anti-estrogen. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as acetate salt.
The molecule <smiles>C[C@H](CCC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C)CO</smiles> is an oxysterol that is cholesterol which is substituted by an oxo group at position 3 and hydroxy groups at positions 7alpha and 26. It has R-configuration at position 25. It has a role as a human metabolite. It is a 26-hydroxy steroid, a 3-oxo steroid, a 7alpha-hydroxy steroid and a cholestanoid.
The molecule <smiles>CC(C)[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7S)-4-(phenylmethyl)-7-propan-2-yl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[H][C@@]12CC[C@](O)(C(=O)COC(=O)CCCCCCC(=O)N(C)CCS([O-])(=O)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)C=C[C@]12C</smiles> is an organic sodium salt that is the monosodium salt of methylprednisolone 21-suleptanic acid ester. It is a prodrug of methylprednisolone developed by Pharmacia Corp for the treatment of asthma. It has the role of anti-asthmatic drug. It has the role of prodrug. It has the role of glucocorticoid receptor agonist. It has the role of anti-inflammatory agent. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H](C(=O)[O-])O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the carboxy and diphosphate OH groups of UDP-N-acetylmuramic acid; major species at pH 7.3. It is a conjugate base of an UDP-N-acetylmuramic acid.
The molecule <smiles>[H][C@]12[C@H](CC([O-])=O)[C@@](C)(CCC([O-])=O)C3=[N+]1[Co--]14N5C([C@@H](CCC([O-])=O)[C@](C)(CC([O-])=O)[C@]25C)=C(C)C2=[N+]1C(C[C@@]1(C)C(C)=C(CCC([O-])=O)C(C3C)=[N+]41)=C(CCC([O-])=O)[C@]2(C)CC([O-])=O</smiles> is A precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt-precorrin-8. It is also related to or classified as precorrin carboxylic acid anion.
The molecule <smiles>O(C1C(O)C(O)C(OC1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)C)C5OC(C(O)C(O)C5O)CO</smiles> is Isorhamnetin 3-O-[b-D-glucopyranosyl-(1->2)-a-L-rhamnopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[C@]1(C(=C(NC(=C1P2(OCC(CO2)(C)C)=O)C)C)C(OCCN(CC3=CC=CC=C3)C4=CC=CC=C4)=O)(C=5C=C(C=CC5)[N+](=O)[O-])[H]</smiles> is A 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (S)-configuration. It is a blocker of L- and T-type Ca(2+) channels. It has the role of calcium channel blocker. It is also related to or classified as 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate .
The molecule <smiles>C1CC(=O)N[C@H]1C(=O)O</smiles> is the D-enantiomer of 5-oxoproline. It has a role as a metabolite. It is a D-proline derivative and a 5-oxoproline. It is a conjugate acid of a 5-oxo-D-prolinate. It is an enantiomer of a 5-oxo-L-proline.
The molecule <smiles>CN(C)CCCN1c2ccccc2Sc2ccc(cc12)C(C)=O</smiles> is A member of the class of  phenothiazines that is 10H-phenothiazine substituted by an acetyl group at position 2 and a 3-(dimethylamino)propyl group at position 10. It has the role of phenothiazine antipsychotic drug. It is also related to or classified as phenothiazines, tertiary amino compound, methyl ketone, aromatic ketone.
The molecule <smiles>C=12OC(=CC(C1C(=CC(=C2[C@@H]3[C@@H](CN(CC3)C)O)O)O)=O)C4=C(C=CC=C4)Cl</smiles> is A synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of apoptosis inducer. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as dihydroxyflavone, hydroxypiperidine, tertiary amino compound, monochlorobenzenes.
The molecule <smiles>[C@@]1(C(=C(NC(=C1P2(OCC(CO2)(C)C)=O)C)C)C(OCCN(CC3=CC=CC=C3)C4=CC=CC=C4)=O)(C=5C=C(C=CC5)[N+](=O)[O-])[H]</smiles> is A 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate that has (R)-configuration. It is a selective blocker of T-type Ca(2+) channels. It has the role of calcium channel blocker. It is also related to or classified as 2-[benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate .
The molecule <smiles>O=C(N(C=1C=CC=CC1F)C2CCN(CCC=3C=CC=CC3)CC2)COC</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-(2-fluorophenyl)-1-(2-phenylethyl)piperidin-4-amine with methoxyacetic acid. It is a synthetic analogue of fentanyl. It has the role of opioid analgesic. It has the role of mu-opioid receptor agonist. It is also related to or classified as ether .  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as monofluorobenzenes . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>CN(C=O)C1=C(N=C(NC1=O)N)N</smiles> is a pyrimidine derivative having amino substituents in the 2- and 6-positions, a hydroxy substituent at the 4-position and an N-methylformamido group at the 5-position. It is an aminopyrimidine, a formamidopyrimidine and a hydroxypyrimidine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-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-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3S,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-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-16-yl]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N(C([C@](NC(=O)N1C(=O)C(=O)N(CC1)CC)([C@H](C)O)[H])=O)[C@@]2(OC)[C@@]3(N(C2=O)C(C(O)=O)=C(CS3)CSC=4N(C)N=NN4)[H]</smiles> is A second-generation cephamycin antibiotic having [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and {N-[(4-ethyl-2,3-dioxopiperazin-1-yl)carbonyl]-D-threonyl}amino side groups located at positions 3 and 7beta respectively. It is also related to or classified as peptide . It is also related to or classified as cephalosporin .
The molecule <smiles>[H][C@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCC(=O)NCC([O-])=O)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CC[C@@H](O)C2</smiles> is A N-acylglycinate that is the conjugate base of glycolithocholic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as N-acylglycinate .
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)NC(=O)C)CO)O)O)O</smiles> is an amino tetrasaccharide comprising an alpha-N-acetylneuraminyl residue (2->3)-linked to a beta-D-galactopyranosyl residue which is itself linked at position 4 to a beta-D-galactopyranosyl-(1->3)-2-(acetylamino)-2-deoxy-beta-D-galactopyranosyl group. It is a galactosamine oligosaccharide and an amino tetrasaccharide.
The molecule <smiles>O1C(C2C(C(OC2=O)C3=CC(OC)=C(O)C=C3)C1=O)C4=CC(OC)=C(O)C=C4</smiles> is Dehydrodiferulic dilactone. It is also related to or classified as lactone . It is also related to or classified as lignan .
The molecule <smiles>O(C(=O)CCCCCC/C=C\C/C=C\C/C=C\CCCCC)CC</smiles> is Dihomo-gamma-linolenic acid ethyl ester. It is also related to or classified as fatty acid ester .