mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H](CC(=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)N</smiles> is a 3-aminobutyryl-CoA having that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of L-3-aminobutanoic acid. It is a conjugate acid of a L-3-aminobutanoyl-CoA(3-).
The molecule <smiles>[H][C@]1(C=C(C)CC[C@H]1C(C)=C)c1c(O)cc(CCCCC)c(C([O-])=O)c1O</smiles> is A dihydroxybenzoate that is the conjugate base of cannabidiolic acid, obtained by deprotonation of the carboxy group. Its functional parent is olivetolate. It is also related to or classified as dihydroxybenzoate .
The molecule <smiles>ClC(Cl)(CCC[C@H](OC(=O)C=1N=C([C@H](O)COC(=O)C[C@@H](OC(=O)C)[C@@H](NC(=O)CCC)C(C)C)SC1)[C@H](C(=O)O[C@@H](C=2SC=C(N2)C(=O)OC)[C@@](O)(CC)C)C)C</smiles> is Lyngbyabellin D. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCCC(=O)O)O</smiles> is a 15-HEPE that consists of (5Z,8Z,11Z,13E,17Z)-icosapentaenoic acid in which the 15-hydroxy group has S-configuration. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 15(S)-HEPE(1-). It is an enantiomer of a 15(R)-HEPE.
The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as dodecanoyl. Its functional parent is dodecanoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCC/C=C\\CCC)O</smiles> is a beta-D-glucosylceramide obtained by formal condensation of the carboxy group of henicosanoic acid with the amino group of beta-D-glucosyl-(1<->1')-(4E,14Z)-sphingadienine. It has a role as a marine metabolite. It derives from a sphinga-4E,14Z-dienine and a henicosanoic acid.
The molecule <smiles>C[NH2+][C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)([NH3+])[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C([O-])=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)([NH3+])[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is an organic cation obtained by deprotonation of the carboxy group and protonation of the three amino functions of chloroeremomycin; major species at pH 7.3. It is a conjugate acid of chloroeremomycin. It is also related to or classified as organic cation.
The molecule <smiles>C1=CN=C(C=N1)C(=O)O</smiles> is the parent compound of the class of pyrazinecarboxylic acids, that is pyrazine bearing a single carboxy substituent. The active metabolite of the antitubercular drug pyrazinamide. It has a role as a drug metabolite and an antitubercular agent. It is a conjugate acid of a pyrazine-2-carboxylate.
The molecule <smiles>CCCCC\C=C/C\C=C/[C@@H](CCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 8(R)-HPODE. The major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as HPODE(1-).
The molecule <smiles>C[C@H]1OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@@H](NC(=O)CNC(=O)c2cccc(O)c2O)[C@@H](C)OC(=O)[C@H]1NC(=O)CNC(=O)c1cccc(O)c1O</smiles> is A crown compound that is enterobactin in which the pro-R hydrogens at positions 2, 6 and 10 of the trilactone backbone are replaced by methyl groups, and in which a glycine spacer separates the trilactone backbone from each of the catecholamide arms. It is the endogenous siderophore of Bacillus subtilis, used for the acquisition of iron. It has the role of metabolite. It has the role of bacterial metabolite. It is also related to or classified as catechols . It is also related to or classified as crown compound . It is also related to or classified as macrocyclic lactone.
The molecule <smiles>O1C23C(OC(=O)C12)(C4(O)C(O)(C(=O)C3(C)C)C(OC(=O)C)C=5C6=C4C(OC(C6(CCC5)C)C=7C=COC7)=O)C</smiles> is Dukunolide C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO[C@H]2O[C@@H]([C@@H]([C@@H]([C@H]2O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are both specified as alpha-linolenoyl. It has the role of Brassica napus metabolite. Its functional parent is alpha-linolenic acid. It is also related to or classified as 3-[alpha-D-galactosyl-(1->6)-beta-D-galactosyl]-1,2-diacyl-sn-glycerol .
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=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])S(=O)(=O)O</smiles> is the arenesulfonic acid that is benzenesulfonic acid with two nitro substituents in the 2- and 4-positions. It is an arenesulfonic acid and a C-nitro compound. It is a conjugate acid of a 2,4-dinitrobenzenesulfonate.
The molecule <smiles>C[C@@H]1CC[C@H](CC1=C)C(C)=C</smiles> is an alicyclic compound consisting of cyclohexane carrying methyl, methylidene and isopropenyl groups at positions 1-, 2- and 4 respectively. It is also related to or classified as alicyclic compound.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-glucoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-glucoside. It derives from an indoxyl.
The molecule <smiles>NCCC(O)CN</smiles> is an alkane-alpha,omega-diamine that is putrescine substituted by a hydroxy group at position 2. It has the role of anticonvulsant. It has the role of bacterial metabolite. Its functional parent is putrescine.  It is also related to or classified as secondary alcohol . It is also related to or classified as alkane-alpha,omega-diamine.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC=C(C=C4)C(F)(F)F)[C@H](C)CO</smiles> is N-[(2S,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CC[C@@H]2[C@]3([C@@]1(CC4=C(C=CC(=C4O3)O)OC)C)CCCC2(C)C</smiles> is a sesquiterpenoid that is 1,2,3,4,4a,5,6,7,7a,8-decahydrobenzo[d]xanthene substituted by a hydroxy group at position 12, methyl groups at positions 4, 4, 7 and 7a and a methoxy group at position 9 (the 4aS,7S,7aR,13aS stereoisomer). Isolated from Strongylophora hartmani, it exhibits activity against the influenza virus. It has a role as a metabolite, an antineoplastic agent and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of phenols, an aromatic ether, a sesquiterpenoid and an organic heterotetracyclic compound.
The molecule <smiles>N1=C(SCC1CC)C</smiles> is 4-ethyl-4,5-dihydro-2-methylthiazole. It has the role of TRP channel modulator. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@]12C[C@H]3OC(=O)\C=C/C=C/C(=O)OCC[C@@H](C)[C@H](O)C(=O)OC[C@@]4(CCC(C)=C[C@@]4([H])O1)[C@]3(C)[C@]21CO1</smiles> is A trichothecene antibiotic which incorporates a triester macrocyclic structure and an exocyclic methylene epoxide group.    It is also related to or classified as trichothecene . It is also related to or classified as epoxide . It is also related to or classified as macrotriolide, macrolide antibiotic, organic heterotetracyclic compound.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is A prostaglandins Falpha that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It is a naturally occurring prostaglandin used to induce labor. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of prostaglandin F2alpha(1-).  It is also related to or classified as prostaglandins Falpha . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>C(O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(CCCCC/C=C\C/C=C\C/C=C\CC)=O</smiles> is A monogalactosyldiacylglycerol 34:4 in which the 1- and 2-acyl groups are specified as oleoyl and (7Z,10Z,13Z)-hexadecatrienoyl respectively. It has the role of Brassica napus metabolite. It is also related to or classified as monogalactosyldiacylglycerol 34:4 .
The molecule <smiles>[NH3+]CCC(O)C[NH3+]</smiles> is an alkane-alpha,omega-diammonium(2+) that is the dication of 2-hydroxyputrescine arising from protonation of both primary amino groups; major species at pH 7.3. Its functional parent is 1,4-butanediammonium. It is a conjugate acid of 2-hydroxyputrescine. It is also related to or classified as alkane-alpha,omega-diammonium(2+).
The molecule <smiles>O=C1C(O)=C(C(=O)C(=C1C2=CC=3OC(=O)C(N(O)C(=O)/C(=N/OC)/[C@H](CC)C)(C[C@H](CC)C)OC3C=C2)O)C4=CC=C(O)C=C4</smiles> is Hydnellin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O)O</smiles> is a glycosyl alditol consisting of alpha-D-glucopyranose and D-mannitol residues joined in sequence by a (1->1) glycosidic bond. It has a role as a sweetening agent. It derives from an alpha-D-glucose and a D-mannitol.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)[C@]2([H])C(=O)C=C2[C@@]1(C)CC[C@@]1([H])C(C)(C)C(=O)C(=C[C@]21C)C#N)NC(=O)C(C)(F)F</smiles> is A semi-synthetic triterpenoid drug. It is an Nrf2 activator that is approved for the treatment of Friedreich's ataxia in adults and adolescents aged 16 years and older. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of cardioprotective agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as nitrile .   It is also related to or classified as organofluorine compound . It is also related to or classified as pentacyclic triterpenoid, cyclic terpene ketone.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](CO[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)NC(=O)CCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide having an alpha-D-glucuronic acid residue at the O-1 position and a tetradecanoyl group attached to the nitrogen. It derives from a D-glucopyranuronic acid.
The molecule <smiles>CS([O-])(=O)=O.Cc1ccc(cc1)C(=O)Oc1ccc(cc1OC(=O)c1ccc(C)cc1)[C@@H](O)C[NH2+]C(C)(C)C</smiles> is the methanesulfonate salt of (R)-bitolterol. It is also related to or classified as bitolterol mesylate .
The molecule <smiles>CC(C)C(=O)OC(=O)C(C)C</smiles> is an acyclic carboxylic anhydride of isobutyric acid. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from an isobutyric acid.
The molecule <smiles>C(N(C(=O)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-citrulline zwitterion. It is also related to or classified as amino-acid zwitterion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C=1C(=C(C(=C(C1)C(=O)C=2C=NN(C2OC(OC(OC)=O)C)CC)C)OCCOC)S(C)(=O)=O</smiles> is A benzoylpyrazole that is 1H-pyrazole substituted by an ethyl, 3-(2-methoxyethoxy)-2-methyl-4-(methylsulfonyl)benzoyl, and 1-[(methoxycarbonyl)oxy]ethoxy groups at positions 1, 4 and 5, respectively.   It is also related to or classified as sulfone . It is also related to or classified as benzoylpyrazole . It is also related to or classified as toluenes, aromatic ether, carbonate ester, aromatic ketone.
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)CNC</smiles> is 1-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\C/C=C\CC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:3/16:1) in which the 1- and 2-acyl groups are specified as alpha-linolenoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite. It is also related to or classified as phosphatidylglycerol 18:3/16:1 . It is also related to or classified as L-alpha-phosphatidylglycerol .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3R,9S,10S)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-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-(3,5-dimethyl-4-isoxazolyl)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]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4S,7R,8R)-5-[(2-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)SC[C@@H](C(=O)O)N</smiles> is a palmitoyl-L-cysteine in which the palmitoyl group is attached to the sulfur via a thioester linkage. It is a palmitoyl-L-cysteine, a S-palmitoyl amino acid and a S-(long-chain fatty acyl)-L-cysteine.
The molecule <smiles>O=C1C2=C(OC=C1C3=CC(OC4OC(C(O)C(C4O)O)C)=C(O)C=C3)C=C(O)C=C2O</smiles> is N99-596 B. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C1(C)(C)C(\C=C\C(=C\C=C\C(=C\COC(CCCCCCC)=O)\C)\C)=C(C)CCC1</smiles> is an all-trans-retinyl ester obtained by formal condensation of the carboxy group of octanoic acid with the hydroxy group of all-trans-retinol. It is also related to or classified as all-trans-retinyl ester . It is also related to or classified as octanoate ester .
The molecule <smiles>C[N@@+]1(CCC2=CC(=C(C=C2[C@H]1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N@+]4(CCC5=CC(=C(C=C5[C@H]4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the (1R,1'R,2R,2'R)-diastereoisomer of atracurium besylate. Commercial preparations of atracurium are mixtures of 10 stereoisomers, of which cisatracurium generally constitutes about 15%. Cisatracurium besylate is about 3 times more potent than the mixture of atracurium isomers as a neuromuscular blocking agent, and is used as a muscle relaxant for endotracheal intubation, to aid controlled ventilation, and in general anaesthesia. It has a role as a muscle relaxant and a nicotinic antagonist. It is a quaternary ammonium salt, an atracurium besylate and an organosulfonate salt. It contains a cisatracurium.
The molecule <smiles>CCCCCCC\C=C/C\C=C/C\C=C/CCC#N</smiles> is the nitrile obtained by formal condensation of (Z,Z,Z)-octadeca-4,7,10-trienoic acid with ammonia. It is also related to or classified as fatty nitrile.
The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> is an amino tetrasaccharide consisting of two alpha-D-mannopyranosyl and two 2-acetamido-2-deoxy-beta-D-glucopyranosyl residues joined in sequence by (1->6), (1->4) and (1->4) glycosidic linkages. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4R)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=CCC(C1(C)C)C2=CCC(CC2)CO</smiles> is a primary alcohol and a cyclohexenylalkanol. It has a role as a fragrance. It contains a campholenic cyclohexenyl group. It derives from a hydride of a cyclopentene.
The molecule <smiles>CCCCOC(CSC)=O</smiles> is A carboxylic ester obtained by the formal condensation of the carboxy group of (methylthio)acetic acid with butan-1-ol. It has the role of metabolite. Its functional parent is (methylthio)acetic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as methyl sulfide .
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C</smiles> is 3-fluoro-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1O[C@H]([C@@H](O)CCC(=O)CCCC=CC=2C1=C(O)C=C(O)C2)C</smiles> is 9′alpha-hydroxyzearalenone. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
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)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10R)-12-[(2R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCN2C(C1)C3=CC=CC=C3CC4=C2N=CC=C4</smiles> is a benzazepine and a tetracyclic antidepressant. It has a role as an alpha-adrenergic antagonist, a serotonergic antagonist, a histamine antagonist, an anxiolytic drug, a H1-receptor antagonist and a oneirogen.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9S)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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)CO)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a branched pentasaccharide consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->3)-[alpha-D-Man-(1->6)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a beta-(1->4) linkage. It has a role as a carbohydrate allergen. It is an amino pentasaccharide and a paucimannose N-glycan.
The molecule <smiles>NC(=N)N[C@@H]1C[C@H](NC(N)=N)[C@@H](O)[C@H](O)[C@H]1O</smiles> is an amino cyclitol that is streptidine in which the hydroxy group between the two guanidino groups is replaced by hydrogen. Its functional parent is streptidine. It is also related to or classified as guanidines, triol, amino cyclitol.
The molecule <smiles>C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3[C@@H]2CC[C@H]([C@]4(C3)CCC(=O)O4)[C@@](C)(CO)O)C)C)C(=O)O</smiles> is a tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an oxaspiro compound, a tetracyclic triterpenoid, a gamma-lactone, a diol and a monocarboxylic acid.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Patuletin 3-gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@](O1)(C=CCC2(C)C)C</smiles> is an organic heterobicyclic compound that is 3,4,4a,5,6,8a-hexahydro-2H-1-benzopyran substituted by methyl groups at positions 2, 5, 5 and 8a respectively. It has a role as a metabolite. It is an organic heterobicyclic compound and an oxacycle.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C)[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been glycosylated by an alpha-L-fucopyranosyl group. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
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=CS3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(N(C(=O)N(C)N=O)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-citrulline derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a methyl group and the other omega-nitrogen atoms carries a nitroso group; major species at pH 7.3. Its functional parent is L-citrulline zwitterion. It is also related to or classified as amino-acid zwitterion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C[C@H](O)\C=C\C=C/CCCC(O)=O</smiles> is A HETE having a (9S)-hydroxy group and (5Z)-, (7E)-, (11Z)- and (14Z)-double bonds. Its functional parent is icosa-5,7,11,14-tetraenoic acid. It is also related to or classified as HETE.
The molecule <smiles>COC1=CC=CC=C1[C@H](C(=O)N(CC2=CC=CO2)CC3=CC=CS3)NS(=O)(=O)C4=CC5=C(C=C4)NC(=O)C=C5</smiles> is a sulfonamide resulting from the formal condensation of the sulfonic acid group of 2-oxo-1,2-dihydroquinoline-6-sulfonic acid with the primary amino group of (2R)-2-amino-N-(2-furylmethyl)-2-(2-methoxyphenyl)-N-(2-thienylmethyl)acetamide. OSMI-1 is a cell permeable inhibitor of O-linked beta-N-acetylglucosamine transferase (O-GlcNAc transferase, OGT). It has a role as an EC 2.* (transferase) inhibitor and an EC 2.4.1.255 (protein O-GlcNAc transferase) inhibitor. It is a sulfonamide, a member of quinolines, a member of furans, a member of thiophenes, an aromatic ether and a tertiary carboxamide.