mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CN(CCC1N2C3=C(C=C(C=C3)Cl)[NH2+]C2=O)CCCN4C5=CC=CC=C5[NH2+]C4=O.C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is the maleic acid salt of domperidone. A dopamine antagonist, domperidone is used as an antiemetic for the short-term treatment of nausea and vomiting, and to control gastrointestinal effects of dopaminergic drugs given in the management of parkinsonism. The maleate salt is used in tablet preparations, while the free base is used in oral suspensions. It has a role as an antiemetic and a dopaminergic antagonist. It contains a maleate(2-) and a domperidone.
The molecule <smiles>[C@@H]1(CCC2(C3C1C4C(C24C)C3)C)C(C)C</smiles> is A sesquiterpene.  It is also related to or classified as sesquiterpene . It is also related to or classified as carbotetracyclic compound.
The molecule <smiles>C1CC(=O)N[C@H](COCC2=CN(C1)N=N2)C3=CC=CC=C3</smiles> is (7S)-7-phenyl-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC2=C(C1)SC(=C2C#N)NC(=O)C3=NOC(=C3)C4CC4</smiles> is N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-5-cyclopropyl-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=CC=C4)C=C(O)C2OC)C</smiles> is 5,7-Dihydroxy-6-methoxyflavone 5-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=CC=N3</smiles> is 2-methoxy-N-[(5S,6S,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[NH3+].[Cl-]</smiles> is the hydrochloride formed from methylamine. It is a hydrochloride, an organoammonium salt and a one-carbon compound. It contains a methylammonium.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCC[C@@H](N)C(O)=O)C(O)=O</smiles> is A cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has the role of fungal metabolite. Its functional parent is cephalosporanic acid. It is a conjugate acid of cephalosporin C(1-). It is also related to or classified as cephalosporin .
The molecule <smiles>CCC(=C)C(=O)C1=C(C(=C(C=C1)OCC(=O)O)Cl)Cl</smiles> is an aromatic ether that is phenoxyacetic acid in which the phenyl ring is substituted by chlorines at positions 2 and 3, and by a 2-methylidenebutanoyl group at position 4. It is a loop diuretic used to treat high blood pressure resulting from diseases such as congestive heart failure, liver failure, and kidney failure. It is also a glutathione S-transferase (EC 2.5.1.18) inhibitor. It has a role as an ion transport inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor and a loop diuretic. It is an aromatic ether, a monocarboxylic acid, an aromatic ketone and a dichlorobenzene. It derives from an acetic acid.
The molecule <smiles>CC(CCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1C/C=C\\CCCC(=O)[O-])OO2)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 19-hydroxyprostaglandin H2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human xenobiotic metabolite. It is a prostaglandin carboxylic acid anion and an oxylipin anion. It is a conjugate base of a 19-hydroxyprostaglandin H2.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=S)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=S)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=S)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O[C@H]6C[C@@H](O[C@@H]6COP(=S)(O)O[C@H]7C[C@@H](O[C@@H]7COP(=S)(O)O[C@H]8C[C@@H](O[C@@H]8COP(=S)(O)O[C@H]9C[C@@H](O[C@@H]9COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1COP(=S)(O)O[C@H]1C[C@@H](O[C@@H]1CO)N1C=NC2=C1N=C(NC2=O)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=NC2=C(N=CN=C21)N)N1C=C(C(=O)NC1=O)C)N1C=NC2=C1N=C(NC2=O)N)N1C=NC2=C1N=C(NC2=O)N)S)N1C=NC2=C(N=CN=C21)N)N1C=CC(=NC1=O)N)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)OP(=S)(O)OC[C@@H]1[C@H](C[C@@H](O1)N1C=CC(=NC1=O)N)OP(=S)(O)O</smiles> is a phosphorothioate oligonucleotide consisting of seven deoxyguanosine, seven deoxycytidine, four deoxyadenosine and three thymidine residues connected by 3'->5' phosphorothioate linkages in the sequence G-C-G-T-A-C-G-A-C-A-T-G-G-A-C-C-T-C-G-G-C. It has a role as an antigen and an antisense oligonucleotide.
The molecule <smiles>C(C(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1OC([C@H]([C@@H](C3=CC=CC=C3)C)[NH3+])=O)[H])[H])S([N-]C([C@H]([C@H](CC)C)N)=O)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as isoleucine derivative.
The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-39578. 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)[C@@H]([C@@H](C(=O)O)N)O</smiles> is a L-phenylalanine derivative carrying a hydroxy substituent at position 3. It has a role as a metabolite. It is a tautomer of a L-threo-3-phenylserine zwitterion.
The molecule <smiles>[H]C(CC(=C)C(C)C)=C(C)C(O)=O</smiles> is an alpha,beta-monocarboxylic acid consisting of 2-heptenoic acid having methyl substituents at the 2- and 6-positions as well as a methylene group at position 5. Its functional parent is 2-heptenoic acid. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Oc1cc(O)c2c(c1)oc(-c1ccc(O)c(OS(O)(=O)=O)c1)c(OS(O)(=O)=O)c2=O</smiles> is A quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a conjugate acid of quercetin 3,3'-bissulfate(3-). It is also related to or classified as quercetin bissulfate, trihydroxyflavone.
The molecule <smiles>CCCCCCCCC\C=C\CCC[C@@H](O)[C@@H](O)[C@@H](N)CO</smiles> is A sphingoid consisting of (8E)-sphing-8-enine bearing an additional (R)-hydroxy substituent at the 4-position. Its functional parent is sphing-8-enine. It is also related to or classified as sphingoid .
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CCCC(C)CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/COS(=O)(=O)[O-]</smiles> is a member of the class of menaquinones that is menaquinone-9 in which the double bond that is second nearest to the naphthoquinone moiety has been dihydrogenated and one of the terminal methyl hydrogens has been replaced by a sulf group.
The molecule <smiles>CC(C)(CO)[C@H](C(=O)NCCC(=O)[O-])O</smiles> is a pantothenate that is the conjugate base of (R)-pantothenic acid, obtained by deprotonation of the carboxy group. It has a role as a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a (R)-pantothenic acid.
The molecule <smiles>C[C@@]12CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]1CC(CC2)(C)C)C</smiles> is the pentacyclic triterpenoid that is the 11-oxo derivative of beta-amyrin. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a beta-amyrin.
The molecule <smiles>Clc1ccc(NC(=O)Nc2ccc(Cl)c(Cl)c2)cc1</smiles> is A member of the class of phenylureas that is urea substituted by a 4-chlorophenyl group and a 3,4-dichlorophenyl group at positions 1 and 3 respectively. It has the role of antimicrobial agent. It has the role of xenobiotic. It has the role of antiseptic drug. It has the role of disinfectant. It has the role of environmental contaminant. Its functional parent is 1,3-diphenylurea.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, monochlorobenzenes.
The molecule <smiles>OC(=O)CCCCCC(=C(CCCCCCCCO)[H])[H]</smiles> is an omega-hydroxy-long-chain fatty acid that is hexadec-7-enoic acid carrying a hydroxy group at position 16.  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid.
The molecule <smiles>[H][C@]12C[C@]3([H])N(C[C@H]1CC)[C@H]1C[C@@]4(CC21)c1ccccc1N(C)[C@@]34[H]</smiles> is ajmalan. It is also related to or classified as indole alkaloid fundamental parent, indole alkaloid.
The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino octasaccharide that consists of the linear tetrasaccharide beta-D-Xyl-(1->2)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the Man residue is substituted at positions 3 and 6 by beta-D-GlcNAc-(1->2)-alpha-D-Man groups. It is also related to or classified as beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->3)-[beta-D-GlcpNAc-(1->2)-alpha-D-Manp-(1->6)]-[beta-D-Xylp-(1->2)]-beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>O[C@H]1C[C@@H](O[C@@H]1COP(O)(=O)OP(O)(O)=O)n1ccc(=O)[nH]c1=O</smiles> is dUDP. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of dUDP(3-). It is also related to or classified as deoxyuridine phosphate, pyrimidine 2'-deoxyribonucleoside 5'-diphosphate.
The molecule <smiles>OI1OC(=O)c2ccccc12</smiles> is A benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is also related to or classified as benziodoxole.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c2nc(N)[nH]c3=O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A doubly-charged nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of GDP-6-deoxy-alpha-D-mannose: major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@H]([C@H](N2CC3CCOCC3)CO)C4=CC=CC=C4</smiles> is (2S,3S)-2-(hydroxymethyl)-1-(4-oxanylmethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1(C=C(C=C(C1)C)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> is A member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a 3,5-dimethylphenyl group while the carbon at position 5 is substituted by a (2E)-(3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has the role of osteogenesis regulator. It is also related to or classified as barbiturates . It is also related to or classified as substituted aniline.
The molecule <smiles>CC(=CCC1=C(C(=C(C(=C1O)C(=O)C)O)CC2=C(C(C(=O)C(=C2O)C(=O)C)(C)CC=C(C)C)O)O)C</smiles> is a benzenetriol that is a derivative of filicinic acid. Isolated from the stems and leaves of Hypericum drummondii, it exhibits antibacterial activity against Gram-positive bacteria Staphylococcus aureus and Bacillus subtilis and the acid fast bacterium Mycobacterium smegmatis. It has a role as a metabolite and an antibacterial agent. It is an enol, an enone, a methyl ketone, a benzenetriol and an aromatic ketone. It derives from a filicinic acid.
The molecule <smiles>CC(=CCC(COP(=O)(O)OP(=O)(O)O)C(=C)C)C</smiles> is the O-diphospho derivative of lavandulol. It derives from a lavandulol. It is a conjugate acid of a lavandulyl diphosphate(3-).
The molecule <smiles>C#[N+][S-]</smiles> is a nitrile sulfide, a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of an isothiofulminic acid.
The molecule <smiles>O1C(C2C(C(OC2)C3=CC=4OCOC4C=C3)C1)C=5C(OC6OC(C(O)C(O)C6OC7OC(C(O)C(O)C7O)CO)CO)=CC=8OCOC8C5</smiles> is Sesaminol glucosyl-(1->2)-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@@H]1OC)C)C)S(=O)(=O)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-methylsulfonyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)C(O)=O</smiles> is an oxo fatty acid that is the 2-oxo derivative of hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid. It is a conjugate acid of 2-oxohexadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain fatty acid, oxo fatty acid.
The molecule <smiles>C=1(C=CC(=CC1)C)N2C(NC(/C(/C2=O)=C/C=C/C=3C=CC(=CC3)N(C)C)=O)=O</smiles> is A member of the class of barbiturates that is barbituric acid in which one of the nitrogens (position 1) is substituted by a p-tolyl group while the carbon at position 5 is substituted by a (2E)-3-[p-(dimethylamino)phenyl]allylidene group. It has significant osteogenic activity. It has the role of osteogenesis regulator. It is also related to or classified as barbiturates . It is also related to or classified as substituted aniline.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine betaine in which the alkyl and the acyl groups at positions 1 and 2 are hexadecyl and oleoyl respectively. It derives from an oleic acid and a lysophosphatidylcholine O-16:0/0:0.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#38 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#38 and a (3R,20R)-3,20-dihydroxyhenicosanoic acid. It is a conjugate acid of a bhas#38(1-).
The molecule <smiles>CCCCCCCCCCCCCC/C=C/C(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a long-chain fatty acyl-CoA, a trans-2-enoyl-CoA, an 11,12-saturated fatty acyl-CoA and a monounsaturated fatty acyl-CoA. It is a conjugate acid of a trans-2-heptadecenoyl-CoA(4-).
The molecule <smiles>COC1=CC=C(\C=C\C2=CC(O)=CC(O[C@@H]3O[C@H](COC(=O)CC([O-])=O)[C@@H](O)[C@H](O)[C@H]3O)=C2)C=C1O</smiles> is A dicarboxylic acid monoester(1-) that is the conjugate base of 6-O-malonyl-trans-rhaponticin, resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3. It is also related to or classified as dicarboxylic acid monoester(1-).
The molecule <smiles>[H][C@@]12Cc3ccc(OC)c(OC)c3C[N+]1(C)CCc1cc3OCOc3cc21</smiles> is A quaternary ammonium ion that is (S)-canadine bearing an N-methyl substituent. Its functional parent is (S)-canadine. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)OC(=O)CCCCCCCCC/C=C\\CCCCCC</smiles> is a 1,2-diacyl-3-alpha-D-galactosyl-sn-glycerol in which the acyl groups at positions 1 and 2 are palmitoyl (hexadecanoyl) and cis-vaccenoyl [(11Z)-octadec-11-enoyl] respectively.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H](CC(N)=O)C(N2[C@H](C(=O)N)CCC2)=O)=O)C(C)C)=O)C(C)C)=O)CC=3C=CC(=CC3)O)=O)[C@H](O)C)=O)[C@H](O)C)[H])O)O)CO[C@H]4O[C@@H]([C@H]([C@@H]4O)O[C@H]5O[C@@H]([C@H]([C@@H]5O[C@@H]6O[C@@H]([C@H]([C@@H]6O)O)CO)O)CO)CO[C@H]7O[C@@H]([C@H]([C@@H]7O[C@@H]8O[C@@H]([C@H]([C@@H]8O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to a Thr-Thr-Tyr-Val-Val-Asn-Pro-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide .
The molecule <smiles>CC(=CCC/C(=C/COC=O)/C)C</smiles> is the formate ester of geraniol. It has a role as an alarm pheromone and a plant metabolite. It derives from a geraniol.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C5=C(C(=O)NC(=N5)N)N=C4Br)O.C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)Br)COP(=O)(O)O[C@H]3C[C@@H](O[C@@H]3COP(=O)(O)O)N4C5=C(C(=O)NC(=N5)N)N=C4Br)O</smiles> is a double-stranded DNA polynucleotide consisting of two complementary strands consisting of repeating units of brominated guanosine and deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. The sites of bromination are at C-8 of guanine and C-5 of cytosine, although not all these sites are brominated, with bromination at the guanine C-8 predominating. It contains a brominated poly[d(GC)].
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCCCCCCCCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside that is ascr#36 in which the pro-R hydrogen that is beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an ascr#36 and a (3R,19R)-19-dihydroxyicosanoic acid. It is a conjugate acid of a bhas#36(1-).
The molecule <smiles>O(C(C1=CC=CC=C1)C)C=O</smiles> is 1-Phenylethyl formate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>C1=CC(=CN=C1)C(=O)NC2=NN=C(S2)C(F)(F)F</smiles> is N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O=C1OC(=CC2=CC(OC)=C(O)C=C2)C(=C1CC3=CC=CC=C3)C</smiles> is Nostoclide N2. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>ClC1=CC=CC(Cl)=C1N1C2=NC=CN2C2=C(C=NC(NC3=CC=C(C=C3)N3CCOCC3)=N2)C1=O</smiles> is A member of the class of imidazopyrimidopyrimidines that is 5,6-dihydroimidazo[1,2-a]pyrimido[5,4-e]pyrimidine substituted by [4-(morpholin-4-yl)phenyl]amino, oxo and 2,6-dichlorophenyl groups at positions 2, 5 and 6, respectively. It is a potent inhibitor of Wee-1 kinase (Ki = <10 nM). It has the role of antineoplastic agent. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor.  It is also related to or classified as dichlorobenzene . It is also related to or classified as imidazopyrimidopyrimidine, morpholines, secondary amino compound.
The molecule <smiles>O([C@H]1C[C@H](O)[C@@H](CO1)O)[C@@H]2C=3C(=C(O)C4=C(C3O)C(=O)C=5C(C4=O)=CC=CC5)C[C@](C2)(C(C)O)N</smiles> is A diastereoisomeric mixture resulting from the formal reduction of the acetyl group at position 9 of amrubicin to the corresponding 1-hydroxyethyl group. The active metabolite of amrubicin in lung cancer patients. It has the role of topoisomerase II inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. Its functional parent is amrubicin. It is also related to or classified as secondary alcohol . It is also related to or classified as quinone . It is also related to or classified as tetracenes, diastereoisomeric mixture.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3CCCCC3)C)OC)C</smiles> is N-[(5S,6S,9R)-8-(cyclohexylmethyl)-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>CP(=O)(CC[C@@H](C(=O)[O-])[NH3+])O</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of glufosinate-P. It is a conjugate acid of a glufosinate-P zwitterion(1-). It is an enantiomer of a (2R)-glufosinate zwitterion. It is a tautomer of a glufosinate-P.
The molecule <smiles>O1[C@@H]([C@H]([C@@H]([C@H]1OCCON=C(C(=O)N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N)=O)CCCNC(=N)N)=O)CC(C)C)=O)[C@H](O)C)=O)C)=O)CC=2N=CNC2)=O)C)CC(=O)O)[H])O)O)CO[C@H]3O[C@@H]([C@H]([C@@H]3O)O[C@H]4O[C@@H]([C@H]([C@@H]4O[C@@H]5O[C@@H]([C@H]([C@@H]5O)O)CO)O)CO)CO[C@H]6O[C@@H]([C@H]([C@@H]6O[C@@H]7O[C@@H]([C@H]([C@@H]7O)O)CO)O)CO</smiles> is A glycopeptide consisting of the Ara6 epitope attached to an Asp-Ala-His-Ala-Thr-Leu-Arg-NH2 heptapeptide via a [(2-hydroxyethoxy)imino]acetyl linker. It is also related to or classified as glycopeptide .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O</smiles> is a lysophosphatidylcholine O-16:0e in which the hexadecyl group at C-1 contains 16 carbons of which none are unsaturated. It has a role as a metabolite. It is a lysophosphatidylcholine O-16:0 and a 1-alkyl-sn-glycero-3-phosphocholine.
The molecule <smiles>C1[C@@](C(=O)C2=C(O1)C=C(C=C2)O)(CC3=CC=C(C=C3)O)O</smiles> is a homoisoflavonoid that is 2,3-dihydro-4H-1-benzopyran-4-one substituted by hydroxy groups at positions 3 and 7 and a (4-hydroxyphenyl)methyl group at position 3 respectively (the 3R-stereoisomer). It has been isolated from Caesalpinia sappan. It has a role as a plant metabolite. It is a homoisoflavonoid, a polyphenol and a tertiary alpha-hydroxy ketone.
The molecule <smiles>COC(=O)CC1=CNC2=CC=CC=C21</smiles> is the methyl ester of indole-3-acetic acid. It has a role as an antineoplastic agent and a metabolite. It is a member of indoles and a methyl ester. It derives from an indole-3-acetic acid.
The molecule <smiles>OP(=O)(O[C@@H]1[C@@H]([C@@H](OC(C)(C(O)=O)OP(=O)(O)O)[C@H](O)[C@H](O1)CO)NC(C)=O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C(=O)NC(C=C3)=O)O)O</smiles> is 2-[(2R,3R,4R,5S,6R)-3-Acetamido-2-[[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-2-phosphonooxypropanoic acid. It has the role of anticoronaviral agent. It is also related to or classified as pyrimidine nucleotide-sugar.
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,9R,10R)-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.