mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCNC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion of N(5)-ethyl-L-glutamine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It has a role as a plant metabolite. It is a tautomer of a N(5)-ethyl-L-glutamine.
The molecule <smiles>C1=CC(=C2C(=C1)SC(N2CC(=O)OCC)=O)Cl</smiles> is the ethyl ester of benazolin. It is used as a post-emergence herbicide used (generally as a salt or ester) for the control of annual weeds in wheat and oilseed rape. It is not approved for use with the European Union. It has the role of proherbicide. It has the role of synthetic auxin. Its functional parent is benazolin. It is also related to or classified as ethyl ester . It is also related to or classified as benzothiazoles, organochlorine pesticide.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3O)O)O</smiles> is a trihydroxyanthraquinone derived from anthracene by substitution with oxo groups at C-9 and C-10 and with hydroxy groups at C-1, C-2 and C-4. It has a role as a biological pigment, a histological dye and a plant metabolite.
The molecule <smiles>CC(C)[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of valinium. It has the role of plant metabolite. It is a conjugate acid of D-valine. It is also related to or classified as valinium .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C/CO)\CCCCCC</smiles> is A medium-chain primary fatty alcohol that is (E)-non-2-ene carrying a hydroxy group at position 1. It has the role of pheromone. It has the role of flavouring agent. It has the role of plant metabolite.  It is also related to or classified as primary allylic alcohol . It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as volatile organic compound.
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)C(=O)CC4=CC=CC=C4</smiles> is N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CSC(=C1N(C(C)COC)C(=O)C(=O)O)C</smiles> is a monocarboxylic acid that is oxoacetic acid substituted by a (2,4-dimethylthiophen-3-yl)(1-methoxypropan-2-yl)amino group at position 2. It is a metabolite of the herbicide dimethenamid. It has a role as a marine xenobiotic metabolite. It is a member of thiophenes, a monocarboxylic acid, an ether and an aromatic amide.
The molecule <smiles>CC(C)(c1ccc(OCC(O)CO)cc1)c1ccc(OCC(O)CCl)cc1</smiles> is the (3-chloro-2-hydroxypropyl) (2,3-dihydroxypropyl) diether of bisphenol A; a small molecule that inhibits transactivation of the AR amino-terminal domain (NTD). It has the role of androgen antagonist. Its functional parent is glycerol. Its functional parent is bisphenol A. It is also related to or classified as organochlorine compound . It is also related to or classified as diether.
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@H]([C@@H](O[C@H]1C)O[C@H](C)CCCC/C=C/C(=O)O)O</smiles> is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside derived from (2E,8R)-8-hydroxynon-2-enoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-[(E)-2-methyl-2-butenoyl]ascaroside and an alpha,beta-unsaturated monocarboxylic acid. It derives from an ascr#3 and a (2E,8R)-8-hydroxynon-2-enoic acid.
The molecule <smiles>CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](CC1=CC=CC=C1)([H])/C(=N/[C@](CC(=O)O)([H])C(=O)O)/O)/O)\N=C(\C/N=C(\[C@@]2(CCCN2C([C@@](CC3=CNC4=CC=CC=C34)([H])/N=C(\[C@@](CC5=CNC6=CC=CC=C56)([H])\N=C(\[C@@](CCCCN)([H])\N=C(\[C@@](CC7=CNC8=CC=CC=C78)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](CO)([H])N)/O)/O)/O)/O)/O)=O)[H])/O)/O</smiles> is QBP1. It has the role of inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=N3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CCCCC4</smiles> is N-[(5S,6R,9R)-8-[cyclohexyl(oxo)methyl]-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-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a member of the class of psoralens that is (-)-marmesin in which the hydroxy hydrogen is replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite, a P450 inhibitor and an antioxidant. It is a beta-D-glucoside, a member of psoralens and a monosaccharide derivative. It derives from a nodakenetin.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)[O-])NC(=O)CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is a peptide anion obtained by deprotonation of both carboxy groups and protonation of the glutamyl amino group of gamma-Glu-Tyr. Major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a gamma-Glu-Tyr.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CC=CC=N4</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[1-oxo-2-(2-pyridinyl)ethyl]-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. 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=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-cyclohexyl-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-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>C(CCNC(=O)N)C[C@@H](C(=O)O)N</smiles> is a L-lysine derivative that is L-lysine having a carbamoyl group at the N(6)-position. It is found in individuals with urea cycle disorders. It has a role as a mouse metabolite and a human metabolite. It is a member of ureas, a L-lysine derivative and a non-proteinogenic L-alpha-amino acid. It is a tautomer of a L-homocitrulline zwitterion.
The molecule <smiles>CC/C=C\CCCCCO</smiles> is A medium-chain primary fatty alcohol that is (Z)-non-6-ene carrying a hydroxy group at position 1. It has been found in muskmelon and watermelon. It has the role of pheromone. It has the role of flavouring agent. It has the role of cosmetic. It has the role of plant metabolite.  It is also related to or classified as medium-chain primary fatty alcohol . It is also related to or classified as volatile organic compound, alkenyl alcohol.
The molecule <smiles>[C@@H]1([C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O[C@H]2C(O[C@H]([C@@H]([C@H]2O)O)C)O</smiles> is A glycosylrhamnose consisting of two L-rhamnopyranose units joined by an alpha(1->2) linkage. It is also related to or classified as glycosylrhamnose.
The molecule <smiles>C[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of alaninate. It has the role of human metabolite. It is also related to or classified as alaninate .
The molecule <smiles>CC1=C(C(=O)C=C2C1=CC=C3[C@]2(CC[C@@]4([C@@]3(CC[C@@]5(C4CC(=C)CC5)C)C)C)C)O</smiles> is a pentacyclic triterpenoid that is a bisnortriterpene isolated from Salacia madagascariensis and exhibits antileishmanial and antileukemic activities. It has a role as a metabolite, an antileishmanial agent and an antineoplastic agent. It is a pentacyclic triterpenoid, an enone, an enol and a member of quinomethanes.
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-[(3R,9S,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-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CCC(C)(C)c1ccc(CC(C)CN2C[C@H](C)O[C@H](C)C2)cc1</smiles> is A hydrochloride resulting from the formal reacton of equimolar amounts of hydrogen chloride and amorolfine. An inhibitor of the action of squalene monooxygenase, Delta(14) reductase and D7-D8 isomerase and an antifungal agent, it is used for the topical treatment of fungal nail and skin infections. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor. It has the role of EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as hydrochloride, morpholine antifungal drug.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(S(=O)(=O)C2=C(O1)C=C(C=C2)C3=CC=C(C=C3)C#N)[C@H](C)CO)C</smiles> is 4-[(4S,5R)-2-[(2R)-1-hydroxypropan-2-yl]-4-methyl-5-[[methyl(propyl)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>C[C@H]1[C@@H]([C@@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)N=O)OC</smiles> is a dTDP-sugar having 2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose as the sugar component. It is a dTDP-sugar and a nitroso compound. It is a conjugate acid of a dTDP-2,3,6-trideoxy-3-C-methyl-4-O-methyl-3-nitroso-beta-L-arabino-hexopyranose(2-).
The molecule <smiles>CC(C)(C)[Si](C)(C)Cl</smiles> is a silyl chloride consisting of a central silicon atom covalently bound to one chloro, one tert-butyl and two methyl groups. tert-Butyldimethylsilyl chloride is a derivatisation agent used in gas chromatography/mass spectrometry applications. It has a role as a chromatographic reagent.
The molecule <smiles>C(C1=CC(=CC(=C1)OC)OC)(=O)[O-]</smiles> is the conjugate base of 3,5-dimethoxybenzoic acid. It is also related to or classified as methoxybenzoate.
The molecule <smiles>CC(=O)N(CCOC)C[C@H]1[C@H]([C@@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2R,3R,4R)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NCCCCCC(=O)Nc1ccc2NC(=O)C(=O)c2c1</smiles> is isatin bearing a 6-aminohexanamido group at C-5. Its functional parent is isatin.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as indoledione.
The molecule <smiles>S([C@]12C(=O)C3=C(C(O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)O[C@H]4O[C@@H](C(=O)O)[C@H](O)[C@H]([C@@H]4O)O)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)O</smiles> is a 1-acyl-sn-glycero 3-phospho-(1'-sn-glycerol) in which the acyl group is specified as 9Z-octadecenoyl. It is a conjugate acid of a 1-(9Z-octadecenoyl)-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
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)C</smiles> is 1-[(3R,9R,10R)-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-[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>CCN(C1=CC=C(C=C1)C2=NC(=NC(=N2)N3N=CC4=CC=CC=C34)N5N=CC6=CC=CC=C56)CC.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.C1=CSC(=C1)C(=O)/C=C(\\O)/C(F)(F)F.[Eu]</smiles> is a europium coordination entity composed of europium(III) coordinated to 4-[4,6-di(1H-indazol-1-yl)-1,3,5-triazin-2-yl]-N,N-diethylaniline and three 4,4,4-trifluoro-1-(thiophen-2-yl)butane-1,3-dione units. It has a role as a fluorochrome.
The molecule <smiles>[NH3+]C(Cc1c[nH]c[nH+]1)C([O-])=O</smiles> is histidinium(1+). It is a conjugate acid of histidine. It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>C1=CC=C(C=C1)/C=C/C(=O)N</smiles> is the simplest member of the class of cinnamamides that consists of acrylamide bearing a phenyl substituent at the 3-position.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10S)-9-[[benzoyl(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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)CC(O)(C)C)CCC2</smiles> is 20-hydroxy-18-oxotryprostatin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCC(=O)N[C@H](CN1CCCC1)[C@@H](C2=CC3=C(C=C2)OCCO3)O</smiles> is a carboxamide obtained by formal condensation of the carboxy group of octanoic acid with the primary amino group of (1R,2R)-2-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(pyrrolidin-1-yl)propan-1-ol. A ceramide glucosyltransferase inhibitor used (as its tartrate salt) for treatment of Gaucher's disease. It has a role as an EC 2.4.1.80 (ceramide glucosyltransferase) inhibitor. It is a benzodioxine, a N-alkylpyrrolidine, a secondary alcohol and a carboxamide. It is a conjugate base of an eliglustat(1+).
The molecule <smiles>C1CCC(CC1)C#CC2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@H]3CO)C(=O)CC5=CN=CC=C5</smiles> is (6R,7R,8R)-7-[4-(2-cyclohexylethynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(3-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
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)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(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>ClC([C@@H](O)CC1=C2C(NC3=C2C[C@@H]4CC[C@@]5([C@@]([C@@]34C)(CC[C@H]6[C@@]57O[C@@H]7[C@H](O)[C@H](O6)C(O)(C)C)C)O)=CC=C1)(C)C</smiles> is Tolypocladin B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C12=C(C(=C(C(=C1O)O)S(=O)(=O)O)O)C(=O)C3=C(C2=O)C(=C(C(=C3O)O)S(=O)(=O)O)O</smiles> is a hexahydroxyanthraquinone that is 1,3,4,5,7,8-hexahydroxy-9,10-anthraquinone carrying two additional sulfo groups at positions 2 and 6. The disodium salt is the biological stain 'alizarin cyanin BBS'. It has a role as a histological dye. It is an organosulfonic acid and a hexahydroxyanthraquinone. It is a conjugate acid of a 1,3,4,5,7,8-hexahydroxy-9,10-dioxo-9,10-dihydroanthracene-2,6-disulfonate.
The molecule <smiles>C/C/1=C\\CC/C(=C/C[C@]2(CC[C@H]([C@@H]2CC1)C(C)(C)O)C)/C</smiles> is a tricyclic diterpene with formula C20H32 which is produced by a diterpene cyclase gene expressed in roots of Arabidopsis. It has a role as a plant metabolite. It is a diterpenoid, a tertiary alcohol and a carbobicyclic compound.
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)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-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>C1C2=CC=CC=C2SC3=CC=CC=C31</smiles> is a thioxanthene that consists of a xanthene skeleton in which the oxygen atom is replaced by a sulfur atom.
The molecule <smiles>CCCCNC(=O)NS(=O)(=O)C1=CC=C(C=C1)C</smiles> is an N-sulfonylurea that consists of 1-butylurea having a tosyl group attached at the 3-position. It has a role as a hypoglycemic agent, a potassium channel blocker, a human metabolite and an insulin secretagogue.
The molecule <smiles>C1C2=CC=CC=C2C(=O)N1</smiles> is a member of the class of isoindoles that is 2,3-dihydro-1H-isoindole in which the hydrogens at positon 1 are replaced by an oxo group. It is a member of isoindoles and a gamma-lactam.
The molecule <smiles>O.CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H]([C@@H](C)OC1O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]1O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O[C@@H]2O[C@@H]3CO[C@@](C)(O[C@H]3[C@H](OC)[C@H]2O)C(O)=O)[C@H]1O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1O</smiles> is A glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has the role of antigen. It is also related to or classified as glycopeptidolipid.
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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)COS(=O)(=O)O)O)O)O)O)O</smiles> is a linear amino trisaccharide that consists of alpha-L-fucose, 6-sulfated beta-D-galactose and N-acetyl-D-glucosamine units connected in sequence by (1->2) and (1->4) links, respectively. It has a role as an epitope. It is an oligosaccharide sulfate and an amino trisaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C(=O)NC3=CC4=C(C=C3)OCO4</smiles> is N-[(3S,9R,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC=CC=C1N2CCN(CC2)CCCCN3C(=O)C4=CC=CC=C4C3=O</smiles> is an N-alkylpiperazine that consists of (2-methoxyphenyl)piperazine in which the amine hydrogen is substituted by a 4-(2-phthalimido)butyl group. It has a role as a serotonergic antagonist. It is a N-alkylpiperazine, a N-arylpiperazine and a member of phthalimides. It is a conjugate base of a NAN 190(1+).
The molecule <smiles>CN(C)CCN(CC1=CC=CS1)C2=CC=CC=N2</smiles> is a member of the class of ethylenediamine derivatives that is ethylenediamine in which one of the nitrogens is substituted by two methyl groups, and the other nitrogen is substituted by a 2-pyridyl group and a (2-thienyl)methyl group. It has a role as a H1-receptor antagonist, an anti-allergic agent, a sedative and a carcinogenic agent.
The molecule <smiles>CN(c1ccccc1)c1ccc2c(-c3ccccc3S(=O)(=O)N3CCC(CC3)C(=O)ON3C(=O)CCC3=O)c3ccc(cc3oc2c1)=[N+](C)c1ccccc1</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as iminium ion, xanthene dye.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and an (11Z)-Delta(11)-fatty acyl-CoA(4-). It is a conjugate base of an (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.
The molecule <smiles>C[C@H]1CC=C[C@@]2([C@@]1([C@H]3[C@@H]([C@H](O[C@H]3CC2)O)C)C)O</smiles> is a sesquiterpenoid that is 1,2,3a,4,5,5a,8,9,9a,9b-decahydronaphtho[2,1-b]furan substituted by methyl groups at positions 1, 9 and 9a and hydroxy groups at positions 2 and 5a. Isolated from methylene chloride solubles of the Formosan soft coral Nephthea elongata, it exhibits cytotoxicity against selected cancer cells. It has a role as an antineoplastic agent and a coral metabolite. It is a cyclic ether, a diol, an organic heterotricyclic compound and a sesquiterpenoid.
The molecule <smiles>[H][C@]12[C@@H](CC[C@@H](C)[C@]11CCC(=C)[C@]21[H])C(C)C</smiles> is A tricyclic sesquiterpene, a constituent of the leaf oil cubebene obtained from a variety of species of flowering plant. It has the role of plant metabolite. It is also related to or classified as sesquiterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C[C@@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CCOCC4)O</smiles> is (2S)-4-[4-[(8R,9S,10S)-10-(hydroxymethyl)-6-(4-oxanylmethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]-3-butyn-2-ol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)N[C@@H](CSN=O)C(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is the S-nitroso derivative of mycothiol. Its functional parent is mycothiol. It is also related to or classified as nitrosothio compound .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)CO)O)O)C</smiles> is a homoflavonoid glycoside that is 5'-prenylophioglonol attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has been isolated from the whole plants of Ophioglossum pedunculosum. It has a role as a plant metabolite. It is a beta-D-glucoside, a monosaccharide derivative, a homoflavonoid glycoside and a hydroxy homoflavonoid. It derives from an ophioglonol.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=CC=C3</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]([C@H]2O)O)N=C(N)N)O)N=C(N)N)O[C@H]3[C@H]([C@@H]([C@H]([C@@H](O3)CO)O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)NC)(C=O)O</smiles> is a streptomycin phosphate, a nucleotide-oligosaccharide, an adenosine 5'-phosphate, an aldehyde, a member of guanidines and a purine ribonucleoside 5'-monophosphate. It derives from a streptomycin. It is a conjugate base of a 3''-adenylylstreptomycin(2+).
The molecule <smiles>C(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-]</smiles> is a nitroglycerol that is glycerol in which the hydrogen atoms of all three hydroxy groups are replaced by nitro groups. It acts as a prodrug, releasing nitric oxide to open blood vessels and so alleviate heart pain. It has a role as a vasodilator agent, a nitric oxide donor, an explosive, a prodrug, a tocolytic agent, a muscle relaxant and a xenobiotic.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CC3=C(NC4=C3C=CC(=C4)OC)C(=O)[C@H]5OC5(C)C)CCC2</smiles> is 19S,20-epoxy-18-oxotryprostatin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CC(=O)O)CNC(=O)CN</smiles> is an N-acyl-gamma-aminobutyric acid where the acyl group is specified as aminoacetyl. It is a glycine derivative and a N-acyl-gamma-aminobutyric acid.