mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(COC(=O)C)[C@H]1CC[C@]2([C@H]1CC[C@@]3([C@@H]2CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CCCC5(C)C)C)C)C)C</smiles> is a hopanoid that is hopane substituted by an acetoxy group at position 29. It has a role as a plant metabolite. It is a hopanoid, an acetate ester and a pentacyclic triterpenoid.
The molecule <smiles>CCCC(C)O</smiles> is a secondary alcohol that is pentane substituted at position 2 by a hydroxy group. It has a role as a polar solvent and a metabolite. It is a secondary alcohol and a pentanol. It derives from a hydride of a pentane.
The molecule <smiles>CC1=CN(C(=O)N=C1N)[C@H]2C[C@@H]([C@H](O2)COP(=O)([O-])[O-])O</smiles> is dianion of 2'-deoxy-5-methyl-5'-cytidylic acid arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a 2'-deoxy-5-methyl-5'-cytidylic acid.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9S,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1N=C(N=CC1)N2CC[NH+](CC2)CCCCN3C(CC4(CC3=O)CCCC4)=O</smiles> is an ammonium ion resulting from the addition of a proton to the piperazine nitrogen that is not attached to the pyrimidinyl group. The major species at pH 7.3. It is a conjugate acid of buspirone. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CC[C@H]1[C@H](O1)C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-]</smiles> is a docosanoid anion that is the conjugate base of (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a long-chain fatty acid anion and a docosanoid anion. It is a conjugate base of a (4Z,7Z,10Z,13Z,16Z,19R,20S)-19,20-epoxydocosapentaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,13Z,16Z,19S,20R)-19,20-epoxydocosapentaenoate.
The molecule <smiles>O1C(OC[C@H]2OC(O)[C@H](NC(=O)C)[C@@H](O)[C@H]2O)[C@H](NC(=O)C)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is an amino disaccharide consisting of a 2-acetamido-2-deoxy-D-glucopyranose residue and a 2-acetamido-2-deoxy-D-galactopyranose residue joined in sequence by a (1->6) glycosidic bond. Its functional parent is N-acetyl-D-galactosamine. It is also related to or classified as partially-defined glycan, acetamides, amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@@H](O)CCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5R,6S)-6-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite. It is also related to or classified as terpene glycoside.
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)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9R,10S)-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-(4-methoxyphenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is 3',5'-cyclic GMP in which the hydrogen at position 2 on the purine fragment is replaced by a 4-chlorophenylthio group. It has a role as a protein kinase agonist. It is a 3',5'-cyclic purine nucleotide, a ribonucleotide, an aryl sulfide and an organochlorine compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-(4-chlorophenylthio)-cGMP(1-).
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)[NH3+])[NH3+]</smiles> is an organic cation obtained by protonation of the primary amino groups of 3''-deamino-3''-hydroxykanamycin C. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a 3''-deamino-3''-hydroxykanamycin C.
The molecule <smiles>Oc1ccc(cc1)C1(NC(=O)NC1=O)c1ccccc1</smiles> is A imidazolidine-2,4-dione that consists of hydantoin bearing phenyl and 4-hydroxyphenyl substituents at position 5. It has the role of metabolite. Its functional parent is hydantoin.  It is also related to or classified as phenols . It is also related to or classified as imidazolidine-2,4-dione.
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)Cl)[C@@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O</smiles> is a catechin with (2R,3R)-configuration. It has a role as an antioxidant. It is a polyphenol and a catechin. It is an enantiomer of a (+)-epicatechin.
The molecule <smiles>[Na+].C1(=CC(NC(N1)=O)=O)C(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and orotate ions. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CC[C@@H](O)C2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5S,8R)-8-hydroxy-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>NC(=N)c1ccccc1</smiles> is A carboxamidine that is benzene carrying an amidino group. It has the role of serine protease inhibitor. Its functional parent is benzoic acid.  It is also related to or classified as carboxamidine . It is also related to or classified as benzenes.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(CN2C=CN=C2)OCC3=C(SC=C3)Cl</smiles> is a member of the class of imidazoles that comprises 2-(2,4-dichlorophenyl)ethylimidazole carrying an additional (2-chloro-3-thienyl)methoxy substituent at position 2. It is an ether, a member of imidazoles, a member of thiophenes and a dichlorobenzene.
The molecule <smiles>COC1=C(C=C(C=C1)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC5=C(C=C4)OCO5)OC</smiles> is a member of the class of furofurans that is tetrahydro-1H,3H-furo[3,4-c]furan-1-yl]-1,3-benzodioxole carrying an additional 3,4-dimethoxyphenyl substituent at position 4. It has a role as a plant metabolite. It is a furofuran, a lignan, a dimethoxybenzene and a member of benzodioxoles.
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)F)[C@H](C)CO)C)CNC</smiles> is 4-fluoro-N-[(3S,9R,10S)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1CCC=C(C1)C(=O)OC</smiles> is a tetrahydropyridine that is 1,2,5,6-tetrahydropyridine with a methyl group at position 1, and a methoxycarbonyl group at position 3. An alkaloid found in the areca nut, it acts as an agonist of muscarinic acetylcholine. It has a role as a muscarinic agonist and a metabolite. It is a tetrahydropyridine, an enoate ester, a pyridine alkaloid and a methyl ester.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2,3-didehydropristanic acid. It is a conjugate acid of (E)-2,3-didehydropristanoyl-CoA(4-).   It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, multi-methyl-branched fatty acyl-CoA.
The molecule <smiles>O1N2[C@@H](C[C@@H]([C@H]([C@H]1C3=CC=CC=C3)C2)O)CCCCCCCCC</smiles> is Asperidine C. It is also related to or classified as oxazole . It is also related to or classified as organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H]1CCCC2=CC(=O)[C@@H](C[C@]12C)C(\C)=C\O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is (3S,4aR,5S)-4a,5-dimethyl-3-((E)-1-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yloxy)prop-1-en-2-yl)-4,4a,5,6,7,8-hexahydronaphthalen-2(3H)-one. It has the role of metabolite. It is also related to or classified as terpene glycoside.
The molecule <smiles>CCOC(=O)C1=C(C2=C(N=CN=C2S1)NCC(C3=CC=CS3)N(C)C)C</smiles> is 4-[[2-(dimethylamino)-2-thiophen-2-ylethyl]amino]-5-methyl-6-thieno[2,3-d]pyrimidinecarboxylic acid ethyl ester. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C1C(OC2=C(C1=O)C(=C(C(=C2)O)C(/C=C/CCCC(=O)O)C3=CC=CC=C3)O)C4=CC=CC=C4</smiles> is a dihydroxyflavanone that is flavanone substituted by hydroxy groups at positions 5 and 7 and a 6-carboxy-1-phenylhex-1-en-1-yl group at position 6. It has been isolated as a racemate from the bark of Cryptocarya chartacea. It has a role as a plant metabolite. It is a dihydroxyflavanone and a monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine in which the alk-1-enyl and acyl groups are specified as (1Z)-hexadecenyl and (9Z,12Z)-octadecadienoyl respectively. It has a role as a mouse metabolite. It is a 1-(Z)-alk-1-enyl-2-acyl-sn-glycero-3-phosphocholine and a phosphatidylcholine (P-34:2). It derives from a linoleic acid.
The molecule <smiles>CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC(O)=O)C(O)=O)C(O)=O</smiles> is an L-lysine derivative that is N(alpha)-citryl-L-lysine having hydroxy and acetyl substituents attached to the side-chain amino group. Its functional parent is citric acid. It is a conjugate acid of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine(3-). It is also related to or classified as L-lysine derivative.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)O</smiles> is a propanoic acid derivative having an (R)-hydroxy substituent at the 2-position and a 1H-indol-3-yl group at the 3-position. It derives from a propionic acid and a 1H-indole. It is a conjugate acid of a (R)-indole-3-lactate.
The molecule <smiles>CCCCCCCCCCCCCCC\C=C/C(O)=O</smiles> is an octadec-2-enoic acid having a cis- double bond. It is also related to or classified as octadec-2-enoic acid .
The molecule <smiles>C[C@H]1CN(S(=O)(=O)C2=C(C=C(C=C2)C3=CC=C(C=C3)C#N)O[C@H]1CN(C)CC4=CC=CC=N4)[C@@H](C)CO</smiles> is 4-[(4S,5R)-2-[(2S)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(2-pyridinylmethyl)amino]methyl]-1,1-dioxo-4,5-dihydro-3H-6,1$l^{6},2-benzoxathiazocin-8-yl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as benzenes.
The molecule <smiles>[Na+].C(CCCCCC)C(=O)[O-]</smiles> is an organic sodium salt comprising equal numbers of sodium and octanoate ions. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9S,10S)-9-[(dimethylamino)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]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12C[C@H](O)C[C@H](C)[C@@]1(C)[C@H](O)c1c(CO)coc1C2=O</smiles> is Velatumin. It has the role of metabolite. It is also related to or classified as sesquiterpenoid.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)NC(=O)C)O)O)O</smiles> is a branched amino tetrasaccharide comprising N-acetyl-D-galactosamine at the reducing end with a N-acetyl-alpha-D-galactosaminyl-(1->3)-[alpha-L-fucosyl-(1->2)]-beta-D-galactosyl moiety attached at the 3-position. It is an amino tetrasaccharide and a galactosamine oligosaccharide.
The molecule <smiles>C1=C(C(=O)NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)CC(=O)O</smiles> is a uridine phosphate in which the uridine bears an additional carboxymethyl substituent at position 5 and the phosphono group is at the 5'-oxygen.
The molecule <smiles>C(\CC)=C\C[C@@H](/C=C/C=C\C/C=C\C/C=C\CCCC(=O)[O-])O</smiles> is A HEPE(1-) that is the conjugate base of 15(S)-HEPE, arising from deprotonation of the carboxylic acid group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as HEPE(1-).
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@H]3[C@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O)O</smiles> is an aminotetrasaccharide that is beta-D-Galp-(1->4)-beta-D-Galp-(1->3)-GalpNAc in which the non-terminal galatopyranosyl group has been glycosylated at position 2 by an alpha-L-fucopyranosyl group. It is an amino tetrasaccharide and a member of acetamides. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-D-GalpNAc.
The molecule <smiles>NC(=N)N1CC(O)c2ccccc2C1</smiles> is an isoquinoline that is 3,4-dihydroisoquinoline bearing amidino and hydroxy substituent at positions 2 and 4 respectively. It has the role of metabolite.  It is also related to or classified as carboxamidine . It is also related to or classified as secondary alcohol . It is also related to or classified as isoquinolines.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9R,10S)-9-[(dimethylamino)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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)(COP([O-])([O-])=O)[C@@H](O)C(=O)NCCC([O-])=O</smiles> is an organophosphate oxoanion that is the trianion of (R)-5-phosphopantothenic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3. It has the role of human metabolite. Its functional parent is (R)-pantothenic acid. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@H](OC2=O)C1=C(C)COC1=O</smiles> is epi-Velatumolide. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[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)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)O)O</smiles> is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-).
The molecule <smiles>COC1=CC(=CC(=C1O)OC)C(=O)OC</smiles> is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.
The molecule <smiles>C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O</smiles> is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid.
The molecule <smiles>O=C1N(C2(C(=O)OC2C)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C</smiles> is Triedimycin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N</smiles> is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has a role as an epitope.
The molecule <smiles>CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1</smiles> is A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has the role of metabolite.  It is also related to or classified as sulfonamide . It is also related to or classified as benzyl alcohols, ureas.
The molecule <smiles>[H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O</smiles> is an octadecenoic acid with the double bond at position 2. It is also related to or classified as octadecenoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> is A heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has the role of C-X-C chemokine receptor type 4 antagonist. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as heterodetic cyclic peptide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O</smiles> is Velatumolide, (rel)-. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O</smiles> is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.
The molecule <smiles>C1=CC2=C(C(=C1)Cl)NC=C2C[C@@H](C(=O)O)N</smiles> is an L-tryptophan derivative having a chloro substituent at the 7-position. It is a L-tryptophan derivative, a 7-chlorotryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 7-chloro-D-tryptophan. It is a tautomer of a 7-chloro-L-tryptophan zwitterion.
The molecule <smiles>C[C@@H](C=O)C(O)=O</smiles> is A 2-methyl-3-oxopropanoic acid that has S-configuration. It has the role of mouse metabolite. Its functional parent is propionic acid. It is a conjugate acid of (S)-methylmalonate semialdehyde. It is also related to or classified as 2-methyl-3-oxopropanoic acid . It is also related to or classified as aldehydic acid.
The molecule <smiles>CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C</smiles> is a carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges. It has a role as a provitamin A, an antioxidant, a biomarker and a plant metabolite. It derives from a hydride of a beta-carotene.
The molecule <smiles>COc1ccc(cc1O)C(O)=O</smiles> is A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has the role of antibacterial agent. It has the role of plant metabolite. It is a conjugate acid of 3-hydroxy-4-methoxybenzoate. It is also related to or classified as methoxybenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9R,10S)-9-[(dimethylamino)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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1</smiles> is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite.  It is also related to or classified as acetate ester .  It is also related to or classified as butenolide . It is also related to or classified as spiro-epoxide, diterpene lactone.
The molecule <smiles>C(=O)(C(=O)[O-])NC(=O)N</smiles> is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid.
The molecule <smiles>CC(C)[C@H](C(=O)O)[NH3+]</smiles> is the D-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a D-valine. It is an enantiomer of a L-valinium.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.