mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[H][C@@]1(CC[C@H](C)CN1)[C@@H](C)[C@]1([H])CC[C@]2([H])C(C[C@@]3([H])[C@@]2([H])CC=C2CCCC[C@]32C)=C1C</smiles> is veratraman. It is also related to or classified as piperidine alkaloid, piperidine alkaloid fundamental parent.
The molecule <smiles>O=c1c(-c2ccccc2)c1-c1ccccc1</smiles> is A cyclopropenone compound having phenyl substituents at the 2- and 3-positions. It has the role of photosensitizing agent. It has the role of hapten. It has the role of drug allergen. It is also related to or classified as cyclopropenone.
The molecule <smiles>C1C(=NC2=C(N1)N=C(NC2=O)N)[C@@H]([C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O</smiles> is tetraanion of 7,8-dihydroneopterin 3'-triphosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a 7,8-dihydroneopterin 3'-triphosphate.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C)OS(=O)(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OS(=O)(=O)[O-])C)C</smiles> is a steroid sulfate oxoanion obtained by deprotonation of the sulfo groups of (24S)-hydroxycholesterol 3,24-disulfate. It is a conjugate base of a (24S)-hydroxycholesterol 3,24-disulfate.
The molecule <smiles>NCCCNCCCCNC(CC(O)=O)=O</smiles> is iUPAC name: 3-((4-((3-aminopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/):maspid#7. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1CCC(CC1)NC(=O)C(C2=CC=CO2)N(CC3=CC=CO3)C(=O)C4=CC=CO4</smiles> is N-[2-(cyclohexylamino)-1-(2-furanyl)-2-oxoethyl]-N-(2-furanylmethyl)-2-furancarboxamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@@H]1CO)O)[C@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A alpha-D-Gal-(1->4)-D-Gal in which both galactose residues have alpha- configuration at the anomeric centre. It is also related to or classified as alpha-D-Gal-(1->4)-D-Gal .
The molecule <smiles>[C@@]12(CCC3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C29H42O4, originally isolated from Tripterygium sp. It has the role of plant metabolite.  It is also related to or classified as catechols . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid.
The molecule <smiles>[H][C@@]1(OC(=O)C(\C)=C/C)[C@@H](OC(=O)CCCCCCC)[C@@]2([H])C(=C1C)[C@]1([H])OC(=O)[C@@](C)(O)[C@@]1(O)[C@H](C[C@]2(C)OC(C)=O)OC(=O)CCC</smiles> is an organic heterotricyclic compound that is a hexa-oxygenated 6,7-guaianolide isolated fron the roots of Thapsia garganica L., Apiaceae. A potent skin irritant, it is used in traditional medicine as a counter-irritant. Thapsigargin inhibits Ca(2+)-transporting ATPase mediated uptake of calcium ions into sarcoplasmic reticulum and is used in experimentation examining the impacts of increasing cytosolic calcium concentrations. It has the role of calcium channel blocker. It has the role of EC 3.6.3.8 (Ca(2+)-transporting ATPase) inhibitor.   It is also related to or classified as butyrate ester . It is also related to or classified as organic heterotricyclic compound, sesquiterpene lactone.
The molecule <smiles>C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O</smiles> is a cyclic purine nucleotide obtained by formation of a bond between positions 3' and 8 of guanosine 5'-triphosphate. It is a conjugate acid of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate(4-).
The molecule <smiles>CC(=CCC[C@]\\1(C/C=C(\\C(=O)/C=C/[C@@]([C@@H](/C=C1)OC(=O)C=C(C)C)(C)O)/CO)C)C</smiles> is a vibsane diterpenoid that is (2Z,6E,10E)-cycloundeca-2,6,10-trien-1-one which is substituted at positions 2, 5, 5, 8, 9, and 9 by hydroxymethyl, methyl, 2-methylpent-2-en-5-yl, 3-methylbut-2-enoyloxy, hydroxy, and methyl groups, respectively (the 5S,8R,9R stereoisomer). It has been found to inhibit root growth in rice seedlings (IC50 0.14 mM). It has a role as a plant metabolite and a plant growth retardant. It is a vibsane diterpenoid, an enone, a cyclic terpene ketone and a tertiary alcohol. It derives from a 3-methylbut-2-enoic acid.
The molecule <smiles>[H]C(=C([H])c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O)c1ccc(Nc2nc(Nc3ccccc3)nc(n2)N(CCO)CCO)cc1S(O)(=O)=O</smiles> is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has the role of fluorochrome. It is a conjugate acid of 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate.  It is also related to or classified as organosulfonic acid . It is also related to or classified as 1,3,5-triazines.
The molecule <smiles>NCCCCNCCCNC(CCC(O)=O)=O</smiles> is iUPAC name: 4-((3-((4-aminobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#6. It is also related to or classified as organic molecular entity.
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](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine. Its functional parent is beta-D-glucosaminyl-(1->4)-alpha-D-glucosamine. It is also related to or classified as N,N'-diacetylchitobiose .
The molecule <smiles>CN(C1CCS(=O)(=O)C1)C(=O)COC(=O)C2=C(N=CC=C2)NC3=CC=CC=C3F</smiles> is 2-(2-fluoroanilino)-3-pyridinecarboxylic acid [2-[(1,1-dioxo-3-thiolanyl)-methylamino]-2-oxoethyl] ester. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CCCCCCC/C=C/C12O[C@@H]3C4C5C(O5)(C(C6(CC(=CC6C4(O1)C(C([C@@]3(O2)C(=C)C)OC(=O)/C=C/C7=CC=CC=C7)C)C)O)O)CO</smiles> is a diterpenoid isolated from the leaves of Daphne mucronata and exhibits anti-tumour and anti-metastatic activities. It has a role as a metabolite, an antineoplastic agent and an apoptosis inducer. It is a diterpenoid, an organic heterohexacyclic compound, an epoxide, a cinnamate ester, a triol and a bridged compound. It derives from a trans-cinnamic acid.
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCC</smiles> is a 1-acyl-2-dodecanoyl-sn-glycerol-3-phosphate in which the 1-acyl group is also dodecanoyl (lauroyl). It is a 1-acyl-2-dodecanoyl-sn-glycero-3-phosphate and a dodecanoate ester. It is a conjugate acid of a 1,2-dilauroyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C(CCN)CC=O</smiles> is an omega-aminoaldehyde that is pentanal which is substituted at position 5 by an amino group. It is an intermediate in the biosynthesis of L-lysine derived alkaloids. It has a role as a plant metabolite. It is a conjugate base of a 5-ammoniopentanal.
The molecule <smiles>NCCCNCCCCNC(CCC(O)=O)=O</smiles> is iUPAC name: 4-((4-((3-aminopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): maspid#5. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC\C(c1ccccc1)=C(/c1ccccc1)c1ccc(OCCN(C)C)cc1</smiles> is tamoxifen. It has the role of antineoplastic agent. It has the role of EC 2.7.11.13 (protein kinase C) inhibitor. It has the role of angiogenesis inhibitor. It has the role of bone density conservation agent. It has the role of estrogen receptor modulator. It has the role of estrogen receptor antagonist. It has the role of estrogen antagonist. It has the role of EC 1.2.3.1 (aldehyde oxidase) inhibitor. It is also related to or classified as stilbenoid, tertiary amino compound.
The molecule <smiles>[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].[H]O[H].Cl[Sr]Cl</smiles> is strontium dichloride hexahydrate. It is also related to or classified as hydrate, strontium salt.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@@H]3O)CO</smiles> is an amino tetrasaccharide consisting of alpha-D-mannose, beta-D-mannose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-glucosamine joined together in sequence by (1->3), (1->4) and (1->4) glycosidic linkages. Its functional parent is N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-alpha-D-glucosamine. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O[C@H]4[C@@H]([C@](CO4)(CO)O)O)C5=CC=C(C=C5)O)O)O)O)O</smiles> is a glycosyloxyflavone that is kaempferol attached to a beta-D-apiofuranosyl group at position 3 and a alpha-L-rhamnopyranosyl residue at position 7 via a glycosidic linkage. Isolated from the aerial parts of Vicia faba and Lotus edulis, it exhibits inhibitory activity against topoisomerase II. It has a role as a metabolite, a plant metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a dihydroxyflavone, a glycosyloxyflavone and an alpha-L-rhamnoside. It derives from a kaempferol.
The molecule <smiles>Cc1cn([C@H]2C[C@H](OP(O)(O)=O)[C@@H](CO)O2)c(=O)[nH]c1=O</smiles> is A pyrimidine 2'-deoxyribonucleoside 3'-monophosphate having thymine as the nucleobase. It is a conjugate acid of thymidine 3'-monophosphate(2-). It is also related to or classified as thymidine phosphate, pyrimidine 2'-deoxyribonucleoside 3'-monophosphate.
The molecule <smiles>CC1=CC(=CC=C1)N=NC2=CC=C(C=C2)N(C)C</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at position 3 by a methyl group, while the other is substituted at position 4 by a dimethylamino group. It is a potent liver carcinogen. It has a role as a carcinogenic agent. It is a member of azobenzenes and a tertiary amino compound.
The molecule <smiles>CC(C)[C@@]1(C(=O)NC(=N1)C2=C(C=CC=N2)C(=O)O)C</smiles> is a 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of a (R)-imazapyr(1-). It is an enantiomer of a (S)-imazapyr.
The molecule <smiles>[C@@]12(CC[C@]3([C@](C[C@H](C([C@@H]3C)=O)O)([H])[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)C)[H]</smiles> is A pentacyclic triterpenoid with formula C30H48O4, originally isolated from Tripterygium doianum. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic terpene ketone.
The molecule <smiles>NCCCCNCCCNC(CCCC(O)=O)=O</smiles> is iUPAC name: 5-((3-((4-aminobutyl)amino)propyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#4. It is also related to or classified as organic molecular entity.
The molecule <smiles>S(Sc1ccncc1)c1ccncc1</smiles> is an organic disulfide obtained by formal oxidative dimerisation of 4-thiopyridine.  It is also related to or classified as organic disulfide . It is also related to or classified as pyridines.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](OC(O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A glucotriose that is D-glucopyranose in which the hydroxy groups at positions 3 and 6 have each been converted into the corresponding beta-D-glucopyranosyl derivative. Its functional parent is laminarabiose. Its functional parent is gentiobiose. It is also related to or classified as glucotriose.
The molecule <smiles>C(C(CC(=O)O)O)C(=O)O</smiles> is a 3 hydroxy carboxylic acid that is glutaric acid which is substituted by a hydroxy group at position 3. It is a diagnostic marker for glutaric aciduria type I. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a 3-hydroxy carboxylic acid and an alpha,omega-dicarboxylic acid. It derives from a glutaric acid.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N(C)C)O</smiles> is an anthracycline that is aklavinone having an alpha-L-rhodosaminyl residue attached at position 4 via a glycosidic linkage. It has a role as an antimicrobial agent, an antineoplastic agent and a metabolite. It is an anthracycline, an aminoglycoside, a deoxy hexoside, a monosaccharide derivative, a member of tetracenequinones, a methyl ester, a polyketide, a member of phenols and a tertiary alcohol. It derives from an aklavinone. It is a conjugate base of an aclacinomycin T(1+). It is a tautomer of an aclacinomycin T zwitterion.
The molecule <smiles>[H+].CCCCCCOC(=O)/N=C(\\C1=CC=C(C=C1)NCC2=NC3=C(N2C)C=CC(=C3)C(=O)N(CCC(=O)OCC)C4=CC=CC=N4)/N</smiles> is an organic cation that is the conjugate acid of dabigatran etexilate. It is a conjugate acid of a dabigatran etexilate.
The molecule <smiles>NCCCNCCCCNC(CCCC(O)=O)=O</smiles> is iUPAC name: 5-((4-((3-aminopropyl)amino)butyl)amino)-5-oxopentanoic acid; SMID (https://www.smid-db.org/): maspid#3. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[NH+](CC)CC</smiles> is an organoammonium cation having three ethyl substituents on the nitrogen atom. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO</smiles> is A beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp which has beta- configuration at the anomeric carbon of the non-terminal glucopyranose ring. It is also related to or classified as beta-D-Glcp-(1->3)-[beta-D-Glcp-(1->6)]-D-Glcp .
The molecule <smiles>C12=C3C(=CC=C1C=CC4=C2C(=CC=C4)O)C=CC=C3</smiles> is A hydroxybenzo[c]phenanthrene that is benzo[c]phenanthrene in which the hydrogen at position 1 has been replaced by a hydroxy group. A metabolite of benzo[c]phenanthrene. It has the role of xenobiotic metabolite. It is also related to or classified as hydroxybenzo[c]phenanthrene.
The molecule <smiles>O=C(NC1=CC=C(C=C1)CCN2CCC(N(C=3C=CC=CC3)C(=O)CC)CC2)CCS</smiles> is A monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of N-{4-[2-(4-anilinopiperidin-1-yl)ethyl]phenyl}-3-sulfanylpropanamide with propanoic acid. It is synthetic analogue of fentanyl that is used as a hapten in the development of a fentanyl vaccine. It has the role of hapten. It is also related to or classified as anilide . It is also related to or classified as secondary carboxamide .  It is also related to or classified as thiol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as piperidines, tertiary amino compound.
The molecule <smiles>C(CCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+])C[NH2+]CCCNC(=O)CNC(=O)[C@H](CS)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an organic cation that is the conjugate acid of trypanothione, arising from deprotonation of the carboxy groups and protonation of the primary and secondary amino groups; major species at pH 7.3. It is a conjugate acid of a trypanothione.
The molecule <smiles>C1C[C@@H](CC(=O)C1)CC(=O)O</smiles> is an oxo monocarboxylic acid that is acetic acid in with one of the methyl hydrogens is replaced by a 3-oxocyclohexyl group (the S-enantiomer). It has a role as a bacterial xenobiotic metabolite. It is an oxo monocarboxylic acid and an alicyclic ketone.
The molecule <smiles>C1=CC=C(C=C1)COC2=CC=C(C=C2)OC(=O)CSC3=NNC(=C4C=CC=CC4=O)O3</smiles> is 2-[[2-(6-oxo-1-cyclohexa-2,4-dienylidene)-3H-1,3,4-oxadiazol-5-yl]thio]acetic acid (4-phenylmethoxyphenyl) ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>CC(NCCCCNCCCNC(CC(O)=O)=O)=O</smiles> is iUPAC name: 3-((3-((4-acetamidobutyl)amino)propyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#8. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC=C(C=C1)[C@H](C(=O)[O-])O</smiles> is a mandelate that is the conjugate base of (R)-mandelic acid. It is a conjugate base of a (R)-mandelic acid.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO)[C@@H]3O)CO[C@H]7O[C@@H]([C@@H](O)[C@H](O[C@H]8O[C@@H]([C@@H](O)[C@H](O)[C@@H]8O[C@H]9O[C@@H]([C@@H](O)[C@H](O)[C@@H]9O)CO)CO)[C@@H]7O)CO[C@H]%10O[C@@H]([C@@H](O)[C@H](O)[C@@H]%10O)CO</smiles> is A high mannose oligosaccharide consisting of three alpha-D-mannopyranose residues, a beta-D-mannopyranose residue, a 2-acetamido-beta-D-glucopyranosyl residue and a 2-acetamido-alpha-D-glucopyranosyl residues joined in sequence by (1->2), (1->2), (1->3), (1->4), and (1->4) glycosidic linkages, and in which the second mannosyl group from the chitobiose moiety is substituted at position 6 by a alpha-D-mannopyranosyl-(1->6)-[alpha-D-mannopyranosyl-(1->2)-alpha-D-mannopyranosyl-(1->3)]-alpha-D-mannopyranosyl group. It is also related to or classified as high-mannose oligosaccharide, amino decasaccharide.
The molecule <smiles>Clc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl</smiles> is A dinitrile that is benzene-1,3-dicarbonitrile substituted by four chloro groups. A non-systemic fungicide first introduced in the 1960s, it is used to control a range of diseases in a wide variety of crops. It has the role of antifungal agrochemical. Its functional parent is isophthalonitrile. It is also related to or classified as tetrachlorobenzene . It is also related to or classified as dinitrile . It is also related to or classified as aromatic fungicide.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C</smiles> is a penicillanic acid ester that is the pivaloyloxymethyl ester of ampicillin. It is a prodrug of ampicillin. It has a role as a prodrug. It is a penicillanic acid ester and a pivaloyloxymethyl ester. It derives from an ampicillin.
The molecule <smiles>CC(C)C[C@@H](C(=O)O)NC(=O)CC1=CNC2=CC=CC=C21</smiles> is an N-acyl-L-amino acid that is the N-indole-3-acetyl derivative of L-leucine. It is a N-acyl-L-amino acid, a L-leucine derivative and a N-(indole-3-acetyl)leucine.
The molecule <smiles>CC(C)=CCc1c(O)cc2oc(cc(=O)c2c1O)-c1ccccc1</smiles> is A dihydroxyflavone that is  chrysin substituted by a prenyl group at position 6. Its functional parent is chrysin.  It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as dihydroxyflavone.
The molecule <smiles>CC(NCCCNCCCCNC(CC(O)=O)=O)=O</smiles> is iUPAC name: 3-((4-((3-acetamidopropyl)amino)butyl)amino)-3-oxopropanoic acid; SMID (https://www.smid-db.org/): daspid#7. It is also related to or classified as organic molecular entity.
The molecule <smiles>S(O)(N[C@@H]1[C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)[C@H](O[C@@H]1O)CO)(=O)=O</smiles> is an amino disaccharide consisting of beta-D-glucopyranuronic acid residue joined by a (1->4) glycosidic linkage to a 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranosyl residue. It is also related to or classified as amino disaccharide, glucosiduronic acid, sulfamic acids.
The molecule <smiles>CC(=C)C1CCC(OC(=O)C1)(C)O</smiles> is a terpene lactone that is oxepan-2-one bearing an isopropenyl substituent at position 4 as well as hydroxy and methyl substituents at position 7. It is an epsilon-lactone, a monoterpenoid and a terpene lactone.
The molecule <smiles>CC(=O)OCCC1=CC=CC=C1</smiles> is the acetate ester of 2-phenylethanol. It has a role as a metabolite and a Saccharomyces cerevisiae metabolite. It derives from a 2-phenylethanol.
The molecule <smiles>[H+].C([C@@H]([C@H](C(=O)[O-])O)O)C(=O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion obtained by removal of a proton from one of the carboxylic acid groups of 5-dehydro-4-deoxy-D-glucaric acid. It derives from a D-glucarate(1-). It is a conjugate base of a 5-dehydro-4-deoxy-D-glucaric acid. It is a conjugate acid of a 5-dehydro-4-deoxy-D-glucarate(2-).
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)N[C@@H](CCCC[NH3+])C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])C(=O)[O-])NC(=O)[C@@H](C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine(3-) arising from deprotonation of diphosphate and carboxy groups and protonation of the side-chain amino group of the lysyl residue; major species at pH 7.3. It is a nucleotide-sugar oxoanion and a peptide anion. It is a conjugate base of an UDP-N-acetylmuramoyl-L-alanyl-gamma-D-glutamyl-L-lysyl-D-alanyl-D-alanine.
The molecule <smiles>CC(NCCCCNCCCNC(CCC(O)=O)=O)=O</smiles> is iUPAC name: 4-((3-((4-acetamidobutyl)amino)propyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#6. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C-]([H])[H]</smiles> is methanide. It is a conjugate acid of methanediide. It is also related to or classified as hydrocarbyl anion.
The molecule <smiles>COC(=O)C1=CC(=NN1)C2=CC=C(C=C2)Br</smiles> is 3-(4-bromophenyl)-1H-pyrazole-5-carboxylic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@H](O)[C@H]1O[C@H]2[C@H](O)[C@@H](N)[C@H](O[C@@H]2CO)O)CO[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)CO</smiles> is an amino tetrasaccharide comprising a linear chain of three alpha-D-mannose and one N-acetyl-alpha-D-glucosamine resides joined in sequence by (1->2), (1->6) and (1->2) glycosidic linkages. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>C1Cc2cc3ccc(cc4ccc(cc5ccc(cc1[nH]2)n5)[nH]4)n3</smiles> is A tetrapyrrole fundamental parent that is obtained by formal hydrogenation across the 2,3-double bond of porphyrin. It is also related to or classified as chlorins . It is also related to or classified as tetrapyrrole fundamental parent.
The molecule <smiles>OC(=O)CCCCCNC(=O)c1ccc(O)c(c1)[N+]([O-])=O</smiles> is A monocarboxylic acid amide  having an N-(5-carboxypentyl) substituent and a C-(4-hydroxy-3-nitrophenyl) substituent. Its functional parent is 6-aminohexanoic acid. It is also related to or classified as monocarboxylic acid, N-acyl-amino acid, 2-nitrophenols.
The molecule <smiles>CC[C@H](CO)NC1=NC(=C2C(=N1)N(C=N2)C(C)C)NCC3=CC=CC=C3</smiles> is 2,6-Diaminopurine carrying benzylamino, (2R)-1-hydroxybutan-2-yl and isopropyl substituents at C-6, C-2-N and N-9 respectively. It is an experimental drug candidate in the family of pharmacological cyclin-dependent kinase (CDK) inhibitors. It has a role as an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor and an antiviral drug.
The molecule <smiles>CCC1=C(C2=NC1=CC3=C(C4=C([N-]3)C(=C5[C@H]([C@@H](C(=N5)C=C6C(=C(C(=C2)[N-]6)C=C)C)C)CCC(=O)O)[C@H](C4=O)C(=O)OC)C)CO.[Mg+2]</smiles> is a chlorophyllide, a dicarboxylic acid monoester and a methyl ester. It derives from a chlorophyllide a. It is a conjugate acid of a 7(1)-hydroxychlorophyllide a(1-).
The molecule <smiles>CC(NCCCNCCCCNC(CCC(O)=O)=O)=O</smiles> is iUPAC name: 4-((4-((3-acetamidopropyl)amino)butyl)amino)-4-oxobutanoic acid; SMID (https://www.smid-db.org/): daspid#5. It is also related to or classified as organic molecular entity.
The molecule <smiles>C12=CC(C3=C(C=C(C(=C3C)O)O)[C@@]1(CC[C@@]4([C@@]2(CC[C@@]5([C@]4(C[C@@](CC5)(C(O)=O)C)[H])C)C)C)C)=O</smiles> is A pentacyclic triterpenoid with formula C29H38O5, originally isolated from the stems of Tripterygium regelii. It has the role of plant metabolite.  It is also related to or classified as catechols .   It is also related to or classified as enone . It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cyclic terpene ketone.