mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)CC3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,8S)-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]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=C(C(=O)NC5=O)C)N6C=C(C(=O)NC6=O)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O)N6C=NC7=C(N=CN=C76)N)N8C=NC9=C(N=CN=C98)N)O</smiles> is a triple-stranded DNA polynucleotide consisting of two strands of thymidine and residues, with a complementary strand of deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxythymidylic acid) and a poly(deoxyadenylic acid).
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-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>[H][C@]1(O[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO</smiles> is A D-galactofuranose that has beta- configuration at the anomeric centre. It is also related to or classified as D-galactofuranose .
The molecule <smiles>CCCC/C=C/C=C/CC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C</smiles> is a phorbol ester that consists of 12-deoxyphorbol esterified at position 13 by deca-3,5-dienoic acid (the 3E,5E stereoisomer). It is obtained from the leaves and stems of Excoecaria agallocha and exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is a phorbol ester, a primary alcohol, a tertiary alcohol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)N</smiles> is an L-isoleucine derivative that is the ester obtained by formal condensation of the carboxy group of L-isoleucine with the 3'-hydroxy group of AMP. It has a role as a Mycoplasma genitalium metabolite. It is an adenosine 5'-phosphate, a L-isoleucine derivative, an alpha-amino acid ester and a purine ribonucleoside 5'-monophosphate. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CN(C)C(=O)C[C@@H]1C=C[C@H]([C@@H](O1)CO)NC(=O)C2=CC=C(C=C2)F</smiles> is N-[(2R,3R,6R)-6-[2-(dimethylamino)-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC/C=C/C(=O)[O-])O)O</smiles> is a hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an oscr#37.
The molecule <smiles>O=C(C(=O)c1ccccc1)c1ccccc1</smiles> is an alpha-diketone that is ethane-1,2-dione substituted by phenyl groups at positions 1 and 2 respectively. It is also related to or classified as alpha-diketone, aromatic ketone.
The molecule <smiles>CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)N.C(CO)NCCO</smiles> is an organoammonium salt obtained by combining equimolar amounts of sulfisoxazole and diethanolamine. It has antibiotic activity against a wide range of gram-negative and gram-positive organisms. It has a role as an antibacterial drug. It contains a sulfisoxazole.
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</smiles> is N-[(5S,6R,9S)-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]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](O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O</smiles> is an amino disaccharide comprising an N-acetyl-beta-D-glucosamine residue linked (1->3) to an N-acetyl-beta-D-galactosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as amino disaccharide, galactosamine oligosaccharide, glucosamine oligosaccharide.
The molecule <smiles>[I-].[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> is cryptocyanin. It has the role of fluorochrome. It is also related to or classified as quinolines, organic iodide salt.
The molecule <smiles>C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@H](CC(C)C)N</smiles> is a tripeptide composed of L-leucine, L-alanine and glycine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-leucine and a glycine.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6S,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>c1ccc2oncc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 4 and 5. It is also related to or classified as mancude organic heterobicyclic parent, 1,2-benzoxazoles.
The molecule <smiles>C[C@@H](CC1=CC(=C(C=C1)O)OC)[C@H](C)CC2=CC(=C(C(=C2)OC)O[C@@H](C)[C@H](C3=CC(=C(C=C3)O)OC)O)OC</smiles> is a neolignan isolated from the barks of Machilus robusta. It has a role as a plant metabolite. It is a neolignan and a member of guaiacols.
The molecule <smiles>O1[C@H]([C@H](O)[C@H](O)C1O)[C@H](O)CO</smiles> is the furanose form of D-talose. It is also related to or classified as D-talose .
The molecule <smiles>CC(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=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[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)NC(=O)C)O)NC(=O)C</smiles> is a dolichyl diphosphooligosaccharide compound consisting of a branched pentasaccharide attached to the dolichyl chain via a diphosphate linkage. It has a role as a mouse metabolite.
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</smiles> is N-[(5R,6R,9S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]([C@@H](C(=O)O)NC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)O</smiles> is a nucleotide-amino acid that is the N(6)-L-threonylcarbamoyl derivative of adenine 5'-monophosphate. It is a member of ureas, a nucleotide-amino acid and a L-threonine derivative. It derives from an adenosine 5'-monophosphate.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-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>OC[C@H]1O[C@H](OC[C@H]2O[C@H](O)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is an alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre. It is also related to or classified as alpha-D-Manp-(1->6)-D-Manp .
The molecule <smiles>C(CS)C(C(=O)O)N</smiles> is a sulfur-containing amino acid consisting of a glycine core with a 2-mercaptoethyl side-chain. It has a role as a fundamental metabolite. It is a sulfur-containing amino acid, a member of homocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate acid of a homocysteinate. It is a tautomer of a homocysteine zwitterion.
The molecule <smiles>S1SC[C@H]2N(C[C@@H]3N([C@H]([C@H]4N=C(C5=C(O)C=CC=C5)OC4)SC3)C)C([C@@H](C1)N(C[C@@H]6N([C@H]([C@H]7N=C(C8=C(O)C=CC=C8)OC7)SC6)C)C2=O)=O</smiles> is Tetroazolemycin A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(C=C2C3CC4=CC(=C(C=C4C([NH2+]3)CC2=C1)OC)OC)OC</smiles> is an organic cation obtained by protonation of the amino function of pavine; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a pavine.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@H](C(=O)[O-])O)S(=O)(=O)[O-]</smiles> is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has a role as a human metabolite. It is a conjugate base of a (S)-3-sulfolactic acid.
The molecule <smiles>Br[Mo--](Br)(Br)(Br)(Br)=O</smiles> is pentabromo(oxo)molybdate(2-). It is also related to or classified as molybdenum coordination entity, bromooxometallate anion.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN/C(=N\\[N+](=O)[O-])/NCC1=CN=C(S1)Cl</smiles> is a clothiadin that has E configuration at the C=N bond of the nitroguanidine moiety. It has a role as a neonicotinoid insectide.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)C)C)OC)C</smiles> is N-[(5S,6S,9R)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N2NCCCC2C(=O)N(O)CC(=O)N(CC(=O)NCC(N(CC(OC(C1NC(=O)C(O)(C3(OC(/C(=C/C(CC(CC(CC)C)C)C)/C)C(OC)CC3)O)C)C(C)C)=O)C)=O)C</smiles> is Verucopeptin. It is also related to or classified as glycoside . It is also related to or classified as cyclodepsipeptide .
The molecule <smiles>c1ccc2nocc2c1</smiles> is A benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is also related to or classified as mancude organic heterobicyclic parent, 2,1-benzoxazoles.
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]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1CC(CC[C@]1(CO8)C(=O)C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)(C)C)C)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is (3beta)-3-hydroxy-13,28-epoxyoleanan-16-one attached to a tetrasaccharide residue at position 3 via a glycosidic linkage. Isolated from the aerial parts of Lysimachia clethroides, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a cyclic ether, a cyclic terpene ketone and a tetrasaccharide derivative. It derives from a hydride of an oleanane.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](NC[C@H]([C@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H](OP(=O)(OP(=O)(O1)O)O)C(=O)O</smiles> is a bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate base of a cyclic 2,3-bisphospho-D-glycerate(3-).
The molecule <smiles>C1=CC(=CC=C1N=NC2=C(C=C3C=C(C(=C(C3=C2N)O)N=NC4=CC=C(C=C4)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O)[N+](=O)[O-]</smiles> is a bis(azo) compound that is naphthalene-2,7-disulfonic acid in which the hydrogens at positions 3, 4, 5, and 6 are replaced by (p-nitrophenyl)azo, amino, hydroxy, and (p-sulfophenyl)azo groups, respectively. The trisodium salt is the histological dye 'naphthalene blue black CS'. It has a role as a fluorochrome and a histological dye. It is a C-nitro compound, an aminonaphthalenesulfonic acid, a bis(azo) compound, a member of naphthols and a member of azobenzenes. It is a conjugate acid of a 4-amino-5-hydroxy-3-[(4-nitrophenyl)diazenyl]-6-[(4-sulfonatophenyl)diazenyl]naphthalene-2,7-disulfonate.
The molecule <smiles>[H]C(=C([H])c1cc[n+](CC)c2ccccc12)C([H])=C1C=CN(CC)c2ccccc12</smiles> is A cationic C3-cyanine type compound with 1-ethylquinolin-4-yl groups at both ends. It has the role of fluorochrome. It is also related to or classified as quinolines, quinolinium ion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=C3F)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-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>C1=CC(=O)OC1C(C(=O)O)Cl</smiles> is a 5-oxo-2-furylacetic acid that is muconolactone substituted at position 5 by a chloro group. It has a role as a bacterial xenobiotic metabolite. It is a 5-oxo-2-furylacetic acid and a chlorocarboxylic acid. It derives from a 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of a 5-chloromuconolactone(1-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)/C=C\\C=C(/C(=O)O)\\O)[O-]</smiles> is a 6-oxo monocarboxylic acid anion that is the conjugate base of 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It derives from a sorbate. It is a conjugate base of a 2-hydroxy-6-(2-hydroxyphenyl)-6-oxo-cis,cis-hexa-2,4-dienoic acid. It is a conjugate acid of a 2-hydroxy-6-(2-oxidophenyl)-6-oxo-cis,cis-hexa-2,4-dienoate(2-).
The molecule <smiles>O[C@@H]1[C@@H](COP(O)(=O)OP(O)(O)=O)O[C@H]([C@@H]1O)n1cnc2c1[nH]c(=O)[nH]c2=O</smiles> is A purine ribonucleoside 5'-diphosphate having xanthosine as the nucleobase. It has the role of Escherichia coli metabolite. It is a conjugate acid of XDP(3-). It is also related to or classified as purine ribonucleoside 5'-diphosphate, xanthosine 5'-phosphate.
The molecule <smiles>C1[C@@H](C(=O)N1[C@H](C2=CC=C(C=C2)O)C(=O)[O-])NC(=O)/C(=N\\O)/C3=CC=C(C=C3)[O-]</smiles> is a monocarboxylic acid anion obtained by deprotonation of the carboxy and oxime OH groups of nocardicin E. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as an antimicrobial agent. It is a conjugate base of a nocardicin E(1-).
The molecule <smiles>CCCNC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7S,8S)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOP(=S)(OCC)SCN1C(=O)C2=CC=CC=C2N=N1</smiles> is an organothiophosphate insecticide and an organic thiophosphate. It has a role as an acaricide, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It derives from a hydride of a 1,2,3-benzotriazine.
The molecule <smiles>OC[C@H]1O[C@H](O)[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O</smiles> is A alpha-D-Glcp-(1->2)-D-Glcpglycosylglucose in which the carbon bearing the anomeric hydroxy group has alpha configuration. It is also related to or classified as alpha-D-Glcp-(1->2)-D-Glcp .
The molecule <smiles>CCCNC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is (4R,7R,8R)-14-(ethylsulfonylamino)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. 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@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)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is a member of acetamides and an amino trisaccharide. It derives from an alpha-L-Fucp-(1->2)-beta-D-Galp.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCO</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and 4-hydroxybutyl respectively. It derives from a 5-hydroxypentanoic acid and a hexadecan-1-ol.
The molecule <smiles>COC1=NC=CC(=N1)N</smiles> is pyrimidine substituted with a methoxy group at position C-2 and an amine group at C-4. It has a role as a metabolite. It is an aminopyrimidine, an aromatic ether and a methylcytosine. It derives from a cytosine.
The molecule <smiles>Cn1ccc(cc1)=NC(=O)c1ccccc1</smiles> is N-benzoyl-1-methylpyridin-4(1H)-imine. Its functional parent is benzamide. It is also related to or classified as N-acylimine, ketoimine.
The molecule <smiles>CC[C@H](C)[C@H]([C@@H](C)C1=CC(=O)C2=C(C1=O)O[C@]3(CC[C@@H]4[C@@]([C@H]3[C@@H]2O)(CC[C@@H](O4)C(C)(C)O)C)C)OC(=O)C</smiles> is an organic heterotetracyclic that is 1,2,3,4a,5,6,6a,12,12a,12b-decahydropyrano[3,2-a]xanthene-8,11-dione substituted by a 2-hydroxypropan-2-yl group at position 3, hydroxy group at position 12, methyl groups at positions 6a and 12b and a 3-(acetyloxy)-4-methylhexan-2-yl moiety at position 9. Isolated from the fermentation broth of Stachybotrys bisbyi SANK 17777, it acts as an inhibitor of acyl-CoA:cholesterol acyltransferase. It has a role as a metabolite and an EC 2.3.1.26 (sterol O-acyltransferase) inhibitor. It is an organic heterotetracyclic compound, an acetate ester, a cyclic ether, a secondary alcohol, a tertiary alcohol and a member of p-quinones.
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</smiles> is 2-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=C3</smiles> is N-[(4S,7S,8S)-5-benzoyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCCC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC</smiles> is a hydroxycoumarin that is coumarin substituted by a hydroxy group at position 7, a propyl group at position 4 and a 4-methoxyphenyl group at position 3. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](OS(O)(=O)=O)[C@H]1O</smiles> is A monosaccharide sulfate that is beta-D-galactose bearing a single sulfo substituent at position 3; sulfatide in which both acyl chains have been removed by treatment with ceramide glycanase. It has the role of epitope. Its functional parent is beta-D-galactose. It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>CN1[C@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC(=CC=C4)Cl)CC(=O)OC</smiles> is 2-[(2R,4aS,12aR)-8-[[(3-chlorophenyl)-oxomethyl]amino]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-2-yl]acetic acid methyl ester. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(=O)O1)O)O)O</smiles> is an arabinono-1,4-lactone. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a D-arabinonic acid. It is an enantiomer of a L-arabinono-1,4-lactone.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C5CC(CC[C@@]5(CC[C@]43C)C(=O)O)(C)C)C)(C)C)OS(=O)(=O)O</smiles> is a pentacyclic triterpenoid that is oleana-11,13(18)-diene substituted by a sulfoxy group at position 3 and a carboxy group at position 28. It has been isolated from the leaves and twigs of Fatsia polycarpa. It has a role as a plant metabolite. It is a monocarboxylic acid, a pentacyclic triterpenoid and a sulfuric ester. It derives from a hydride of an oleanane.
The molecule <smiles>CC1=C[C@H]2[C@@H]3[C@@H](C1)C4=C(C=C(C=C4)O)O[C@]3(OC5=CC(=CC(=C25)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C9C(=C(C=C8)O)C=CC(O9)(C)C</smiles> is an organic heteropentacyclic compound isolated from Sorocea muriculata and has been shown to exhibit antibacterial activity against methicillin-resistant Staphylococcus aureus. It has a role as a metabolite and an antibacterial agent. It is an organic heteropentacyclic compound, a member of 1-benzofurans, a member of chromenes and a member of phenols.
The molecule <smiles>CCN(CC)CCNC1=C2C(=C(C=C1)C)SC3=CC=CC=C3C2=O</smiles> is a thioxanthen-9-one compound having a methyl substituent at the 1-position and a 2-[(diethylamino)ethyl]amino substituent at the 4-position. Formerly used for the treatment of schistosomiasis. It is a prodrug, being metabolised to hycanthone. It has a role as a schistosomicide drug, an antineoplastic agent, a photosensitizing agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, a prodrug, an adjuvant and a mutagen.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-fluoro-N-[(4R,7S,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]benzamide. 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)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-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>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains 4 isoprene units in an all-trans-configuration. It has a role as a bone density conservation agent and a human metabolite.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@H]([C@H]2[C@@H]([C@H]([C@@H](O2)O)O)O)O)O)O)O)O</smiles> is a disaccharide consisting of a beta-D-galactopyranose residue and a beta-D-galactofuranose residue joined in sequence by a (1->6) glycosidic bond. It is a galactooligosaccharide and a glycosylgalactose.
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-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>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of 1-all-cis-docosa-4,7,10,13,16,19-hexaenoic acid with one of the primary hydroxy groups of glycerol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.