mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC(=CC=C1CC2(C(=NC[C@@H]([C@@H]([C@@H](CO)O)O)O)NC(=O)NC2=O)N)O</smiles> is a member of the class of pyrimidones that is 5,6-diamino-5-[(4-hydroxyphenyl)methyl]pyrimidine-2,4-dione in which the imino hydrogen at position 6 is replaced by a D-ribityl group. It is a pyrimidone, a member of phenols and a primary amino compound. It derives from a ribitol. It is a conjugate base of a 5-amino-5-(4-hydroxybenzyl)-6-(D-ribitylimino)-5,6-dihydrouracil(1+).
The molecule <smiles>C1(C(C[C@H](C(=O)[O-])[NH3+])=O)=CC=CC(=C1N)O</smiles> is zwitterionic form of 3-hydroxy-D-kynurenine arising from transfer of a proton from the carboxy to the amino group; major microspecies at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>[C@H](NC([C@H](CC([O-])=O)[NH3+])=O)(CCCNC(N)=[NH2+])C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N1[C@@H](CCC1)C(N[C@@H](CC2=CC=CC=C2)C(N[C@@H](CC3=CNC=N3)C([O-])=O)=O)=O)=O)CC4=CN=CN4)=O)[C@H](CC)C)=O)CC=5C=CC(=CC5)O)=O)C(C)C)=O</smiles> is A peptide zwitterion that is the dizwitterionic form of angiotensin (1-9) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is the major species at pH 7.3. It has the role of antihypertensive agent. It has the role of cardioprotective agent. It has the role of human metabolite. It has the role of rat metabolite. It is also related to or classified as peptide zwitterion.
The molecule <smiles>Oc1c(O)c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> is trianionic form of pyrroloquinoline quinol arising from deprotonation of the three carboxy groups. It is a conjugate acid of pyrroloquinoline quinol(4-).  It is also related to or classified as pyrroloquinoline . It is also related to or classified as tricarboxylic acid trianion.
The molecule <smiles>CCCCCCCCCCCCCCCCS(F)(=O)=O</smiles> is hexadecane-1-sulfonyl fluoride. Its functional parent is hexadecane-1-sulfonic acid. It is also related to or classified as acyl fluoride.
The molecule <smiles>C[C@@H]1CCC2=C([C@H]1C)C3=CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)O)O)C)C</smiles> is a pentacyclic triterpenoid based on a ursane-type nortriterpene skeleton isolated from the leaves of found in Rosa laevigata. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a triol.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@@H](O)[C@@H]3[C@@H]1CO[C@](C3)(OC)C)O</smiles> is 5-hydroxy-3-methoxydihydrofusarubin D. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1(C(C[C@@H](C(=O)[O-])[NH3+])=O)=CC=C(C(=C1N)O)C</smiles> is zwitterionic form of 3-hydroxy-4-methyl-L-kynurenine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. Its functional parent is L-kynurenine zwitterion. Its functional parent is 3-hydroxy-L-kynurenine zwitterion. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCOC(=O)C1=C(N=C2N(C1C=CC3=CC=CC=C3)C(=O)C(=CC4=CC=C(C=C4)OC(=O)C)S2)C</smiles> is 2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-phenylethenyl)-5H-thiazolo[3,2-a]pyrimidine-6-carboxylic acid ethyl ester. It is also related to or classified as phenols . It is also related to or classified as benzoate ester.
The molecule <smiles>O=C1N2C(CCC2)C(=O)NC1CC(C)C</smiles> is 3-(2-methylpropyl)-octahydropyrrolo[1,2-a]pyrazine-1,4-dione. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])NO)C</smiles> is an L-arginine derivative in which the omega-nitrogen atom carries a hydroxy group and the delta-nitrogen atom carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+). It is also related to or classified as L-arginine derivative.
The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@@H](O)CC([O-])=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of (3R,5S)-fluvastatin. It is also related to or classified as monocarboxylic acid anion .
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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[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]5O[C@H](CO)[C@H](O)[C@H](O[C@@H]6O[C@H](CO)[C@@H](O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@H](O)[C@H](O[C@@H]%10O[C@H](CO)[C@@H](O[C@@H]%11O[C@H](CO)[C@H](O)[C@H](O[C@@H]%12O[C@H](CO)[C@@H](O)[C@H](O)[C@H]%12NC(C)=O)[C@H]%11O)[C@H](O)[C@H]%10NC(C)=O)[C@H]9O)[C@H](O)[C@H]8NC(C)=O)[C@H]7O)[C@H](O)[C@H]6NC(C)=O)[C@H]5O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H]1O</smiles> is A branched amino oligosaccharide that is a tricosasaccharide derivative comprising a linear trisaccharide of beta-D-mannose and two N-acetyl-beta-D-glucosamine residues (one of which is at the reducing end) all linked in sequence (1->4), to the mannosyl residue of which are linked two N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl  linear decasaccharide units via (1->3) and (1->6) glycosidic linkages. It is also related to or classified as glucosamine oligosaccharide, amino oligosaccharide.
The molecule <smiles>C1=CC=C(C(=C1)C2=C3C=C(C(=O)C(=C3OC4C2C=C(C(=C4I)[O-])I)I)I)C(=O)[O-]</smiles> is a benzoate obtained by deprotonation of the carboxy and phenol groups of erythrosin. It is a member of benzoates and a phenolate anion. It is a conjugate base of an erythrosin.
The molecule <smiles>C[N+](C)(C)[C@@H](Cc1c[nH]c(S)n1)C([O-])=O</smiles> is A L-histidine derivative that is N(alpha),N(alpha),N(alpha)-trimethyl-L-histidine in which the hydrogen at position 2 on the imdazole ring is replaced by a mercapto group. A naturally occurring metabolite of histidine synthesized by bacteria and fungi with antioxidant properties. It is found ubiquitously in plants and animals and is present in many human foodstuffs. It has the role of antioxidant. It has the role of chelator. It has the role of xenobiotic metabolite. It has the role of plant metabolite. It has the role of fungal metabolite. It is also related to or classified as amino-acid betaine, sulfur-containing amino acid, L-histidine derivative.
The molecule <smiles>CN(C)c1ccc2c(-c3ccc(SC#N)cc3C(O)=O)c3ccc(cc3[o+]c2c1)N(C)C</smiles> is A cationic fluorescent dye derived from 9-phenylxanthene. It has the role of fluorochrome. It is also related to or classified as organic cation, xanthene dye.
The molecule <smiles>CC(C)=CCC\C(C)=C/CCC1(C)C2CC3C(C2)C13C</smiles> is A carbotricyclic compound that is tricyclo[2.2.1.0(2,6)]heptane carrying methyl groups at position 1 and 7 and a (6Z)-2,6-dimethylnona-2,6-dien-9-yl group at position 7. It is a diterpene produced by a terpenoid biosynthetic gene cluster in tomatoes. It has the role of plant metabolite. It is also related to or classified as diterpene . It is also related to or classified as carbotricyclic compound, olefinic compound.
The molecule <smiles>C([C@H]([NH3+])C(=O)[O-])CCN(C(=[NH2+])N)C</smiles> is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+). It is also related to or classified as L-arginine derivative, organic molecular entity.
The molecule <smiles>C=12C(=C3C(=CC(=C(C3=CC1C[C@H](OC2=O)CC(OC)=O)C=4C5=CC6=C(C(=C5C(=CC4OC)O)O)C(O[C@@H](C6)CC(OC)=O)=O)OC)O)O</smiles> is A dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate  in which the the 3 and 3' positions (bearing the 2-methoxy-2-oxoethyl (CH2CO2Me) groups) both have S configuration, while the 6 and 6' positions (where the binaphthopyran units are linked) have Ra configuration (the M atropisomer). It has been isolated from the fungi Aspergillus viridinutans and the fungus Paecilomyces variotii derived from the inner tissues of the giant jellyfish Nemopilema nomurai. It has the role of mycotoxin. It has the role of antibacterial agent. It has the role of Aspergillus metabolite. Its functional parent is semiviriditoxin. It is also related to or classified as dimethyl 2,2'-(9,9',10,10'-tetrahydroxy-7,7'-dimethoxy-1,1'-dioxo-3,3',4,4'-tetrahydro-[6,6'-binaphtho[2,3-c]pyran]-3,3'-diyl)diacetate .
The molecule <smiles>C(C[C@@H](C(=O)O)N)C[C@H](C(=O)O)NC(=O)CC[C@H](C(=O)O)N</smiles> is the gamma-D-glutamyl derivative of meso-diaminopimelic acid. Minimal ligand of NOD1. It is a tricarboxylic acid, a D-glutamic acid derivative and a D-alpha-amino acid.
The molecule <smiles>C=1(C(C(C(C(CC(C)C)=O)=C(C1CC=C(C)C)O)=O)(CC=C(C)C)CC=C(C)C)O</smiles> is A beta-bitter acid in which the acyl group is specified as 3-methylbutanoyl. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of apoptosis inducer. It is a conjugate acid of lupulone(1-). It is also related to or classified as beta-bitter acid .
The molecule <smiles>CCC1(CC2=C(CO1)C3=C(S2)C(=O)NC(=S)N3)C</smiles> is 7-ethyl-7-methyl-2-sulfanylidene-6,9-dihydro-1H-pyrano[2,3]thieno[2,4-b]pyrimidin-4-one. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC(C)n1c(\C=C\C(O)CC(O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A dihydroxy monocarboxylic acid that is N-isopropylindole which is substituted at position 3 by a p-fluorophenyl group and at position 2 by a 6-carboxy-3,5-dihydroxyhex-1-en-1-yl group. It has four possible diastereoisomers.   It is also related to or classified as organofluorine compound . It is also related to or classified as indoles, dihydroxy monocarboxylic acid.
The molecule <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have R configuration. It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid .
The molecule <smiles>Oc1c([O-])c2nc(cc(C([O-])=O)c2c2[nH]c(cc12)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid anion obtained by deprotonation of the three carboxy groups as well as the 5-hydroxy group of pyrroloquinoline quinol; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. 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)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@H](O3)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O[C@]6([C@H]([C@@H]([C@H](O6)CO)O)O)CO)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is a hexasaccharide that is verbascose which has an additional unit of alpha-D-galactopyranose attached by a 1->6 glycosidic linkage to the terminal galactosyl residue. It is a hexasaccharide and a raffinose family oligosaccharide. It derives from a verbascose.
The molecule <smiles>CC1CCC(CC1)C(C)C</smiles> is p-menthane. It is also related to or classified as monoterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>CC(C)n1c(\C=C\[C@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which the stereocentres beta- and delta- to the carboxy group have S and R configuration, respectively. The drug fluvastatin is an equimolar mixture of this compound and its enantiomer. It is a conjugate acid of (3S,5R)-fluvastatin(1-). It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid . It is also related to or classified as statin (synthetic).
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)C3CCCCC3</smiles> is N-[[(3R,9S,10R)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)n1c(\C=C\[C@@H](O)C[C@H](O)CC(O)=O)c(-c2ccc(F)cc2)c2ccccc12</smiles> is A (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid diastereoisomer in which both chiral centres have S configuration. It is also related to or classified as (6E)-7-[3-(4-fluorophenyl)-1-(propan-2-yl)-1H-indol-2-yl]-3,5-dihydroxyhept-6-enoic acid .
The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO</smiles> is A hexitol that is hexane-1,2,3,4,5,6-hexol having (2S,3S,4R,5S) configuration; the L-enantiomer of altritol. It is also related to or classified as hexitol .
The molecule <smiles>CC1=CCC[C@H]2[C@]1([C@H]([C@@H]([C@]3([C@@]2([C@H](C[C@]4(O3)CC(=O)OC4)OC(=O)C)C)C)OC(=O)C)OC(=O)C5=CN=CC=C5)C</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene alkaloid, a pyridine alkaloid, an acetate ester, an organic heterotetracyclic compound and an oxaspiro compound.
The molecule <smiles>C=1(C=CC(=CC1O)[C@H](C[NH3+])O)O</smiles> is an organic cation that is the conjugate acid of (R)-noradrenaline, obtained by protonation of the priamry amino group; major species at pH 7.3. It has the role of human metabolite. It is a conjugate acid of (R)-noradrenaline. It is also related to or classified as noradrenaline(1+) . It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>COc1ccccc1[C@@H]1CC(=O)c2c(O1)cc1OCOc1c2OC</smiles> is an extended flavonoid that is 6,7-methylenedioxyflavanone substituted by methoxy groups at positions 5 and 2' respectively. It is also related to or classified as organic heterotricyclic compound, dimethoxyflavanone, extended flavonoid.
The molecule <smiles>C1(=CC=C(C=C1)OC)C(CNC(C)CCC=2C=CC(=CC2)[N+]([O-])=O)O</smiles> is A member of the class of phenylethanolamines that is phenylethanolamine in which the the phenyl group is substituted at the para- position by a methoxy group, while the am no group is substituted by a 4-(p-nitrophenyl)butan-2-yl group. A beta-adrenergic agonist that has been used illegally in China as an animal feed additive to as a growth promotion to enhance the the lean meat-to-fat ratio for livestock. It has the role of beta-adrenergic agonist. It has the role of animal growth promotant.   It is also related to or classified as secondary alcohol . It is also related to or classified as phenylethanolamines, aromatic ether, C-nitro compound, secondary amino compound.
The molecule <smiles>NC(=[NH2+])NCCCC(=O)C([O-])=O</smiles> is zwitterionic form of 5-guanidino-2-oxopentanoic acid. It is also related to or classified as zwitterion .
The molecule <smiles>[H][C@@]1(CC[NH+]2C[C@H]3C[C@H](CN4C(=O)CCC[C@]34[H])[C@@]2([H])C1)OC(=O)C(\C)=C\C</smiles> is conjugate acid of 13-(2-methylcrotonoyloxy)lupanine. It is a conjugate acid of 13-(2-methylcrotonoyloxy)lupanine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)OC)O)OC</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4, methoxy group at positions 4' and 6' and a prenyl group at position 3'. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. Its functional parent is trans-chalcone. It is a conjugate acid of 4'-O-methylxanthohumol(1-). It is also related to or classified as chalcones . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C(F)(F)(F)S(=O)(=O)[O-]</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of triflic acid. It is a conjugate base of a triflic acid.
The molecule <smiles>O=C/1C2=C(O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO)C=C(O)C(=C2O\C1=C/C4=CC=C(OC)C=C4)OC</smiles> is (Z)-7,4'-dimethoxy-6-hydroxyl-auraone-4-O-beta-glucopyranoside. It is also related to or classified as glycoside . It is also related to or classified as aurones .
The molecule <smiles>S1C(=CC=2C1=NC=NC2NC3=CC=CC=C3)C4=CC=CC=C4</smiles> is N,6-diphenylthieno[2,3-d]pyrimidin-4-amine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CC1=CC=C(C=C1)C=C2C(=O)N(C(=S)S2)CCC(=O)N3CCN(CC3)C</smiles> is 5-[(4-methylphenyl)methylidene]-3-[3-(4-methyl-1-piperazinyl)-3-oxopropyl]-2-sulfanylidene-4-thiazolidinone. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=12C(=C3C(=CC(=CC3=CC1C[C@H](OC2=O)CC(OC)=O)OC)O)O</smiles> is A naphthopyran that is 3,4-dihydro-naphtho[2,3-c]pyran-1-one which is substituted by a 2-methoxy-2-oxoethyl group at position 3, a methoxy group at position 7, and hydroxy groups at positions 9 and 10 (the 3S enantiomer). It is produced by the fungus Paecilomyces variotii, isolated from the larvae of the mountain pine beetle Dendroctonus ponderosae. The biological precursor of viriditoxin. It has the role of fungal metabolite.  It is also related to or classified as delta-lactone . It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as naphtho-alpha-pyrone, heptaketide.
The molecule <smiles>C1(=CC=C(C=C1)C=2C=3C(N(C2/C=C/[C@@H](C[C@@H](CC(O)=O)O)O)C(C)C)=CC=CC3)F</smiles> is A racemate comprising equimolar amounts of (3R,5S)- and (3S,5R)-fluvastatin. An HMG-CoA reductase inhibitor, it is used (often as the corresponding sodium salt) to reduce triglycerides and LDL-cholesterol, and increase HDL-chloesterol, in the treatment of hyperlipidaemia. It has the role of anticholesteremic drug. It has the role of EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor. It is also related to or classified as racemate, statin (synthetic).
The molecule <smiles>N(C1=NC=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)C</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine deoxyribonucleoside triphosphate.
The molecule <smiles>CCCCN1CCCC[C@@H]1C(=O)NC2=C(C=CC=C2C)C</smiles> is the (R)-(+)-enantiomer of bupivacaine. It is a conjugate base of a dextrobupivacaine(1+). It is an enantiomer of a levobupivacaine.
The molecule <smiles>C[C@@H]1OC(O)[C@H](O[C@H]2O[C@@H]([C@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2O)C(O)=O)[C@H](O)[C@H]1O</smiles> is A linear trisaccharide comprising D-glucuronic acid, D-galacturonic acid and L-rhamnose residues, linked sequentially (1->3) and (1->2). It is also related to or classified as trisaccharide.
The molecule <smiles>C1(=C(CC=C(C)C)C(=C(C(=O)/C=C/C2=CC=C(C=C2)O)C(=C1)O)O)OC</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2' and 6', a methoxy group at position 4' and a prenyl group at position 3'. It has the role of bone density conservation agent. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is a conjugate acid of xanthogalenol(1-). It is also related to or classified as chalcones . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C[C@@H]1CC[C@@H](C(C)=C)[C@@]11CCC(C)=CC1</smiles> is A spiro compound that is 1,8-dimethyl-4-(prop-1-en-2-yl)spiro[4.5]decane that has been dehydrogenated to introduce a double bond at position 8-9 (the 1R,4S,5R isomer). It has the role of volatile oil component.  It is also related to or classified as sesquiterpene . It is also related to or classified as spiro compound.
The molecule <smiles>NC[C@H]1O[C@H](O[C@@H]2[C@@H](N)C[C@@H](N)[C@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CN)[C@@H](O)[C@H](O)[C@H]3N)[C@H]2O)[C@H](N)[C@@H](O)[C@@H]1O</smiles> is A tetracyclic antibacterial agent derived from neomycin, being a glycoside ester of neamine and neobiosamine C. It is also related to or classified as aminoglycoside.
The molecule <smiles>NCC(O)c1ccc(O)c(O)c1</smiles> is A catecholamine in which C-1 of the aminoethyl side-chain is hydroxy-substituted. It has the role of human xenobiotic metabolite. It is also related to or classified as catecholamine .
The molecule <smiles>NC1=NC=NC2=C1NC(N2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])[C@@H](O)C3)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as purine deoxyribonucleoside triphosphate.
The molecule <smiles>CC12CC3CC(C1)(CC(C3)(C2)[NH3+])C</smiles> is an organic cation that is the conjugate acid of memantine obtained by protonation of the primary amino function. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a memantine.
The molecule <smiles>CC1(C)Oc2ccc3C[C@@H](COc3c2C=C1)c1ccc(O)cc1O</smiles> is A member of the class of  hydroxyisoflavans that is (R)-isoflavan substituted by hydroxy groups at positions 2' and 4' and a 2,2-dimethyl-2H-pyran group across positions 7 and 8 respectively. It has the role of antiplasmodial drug. It is also related to or classified as hydroxyisoflavans.
The molecule <smiles>CC(C)=CCc1c(O)cc(O)c(C(=O)\C=C\c2ccc(O)cc2)c1O</smiles> is A member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 4, 2', 4', and 6'  and a 3-methylbut-2-en-1-yl group at position 3'. It has the role of plant metabolite. Its functional parent is trans-chalcone. It is a conjugate acid of desmethylxanthohumol(1-). It is also related to or classified as 2-acyl-4-prenylphloroglucinol . It is also related to or classified as chalcones .
The molecule <smiles>C12C(C3=C(C=C(N3[B-]([N+]1=C(C=C2C)C)(F)F)C)C)C</smiles> is A BODIPY dye in which the 4,4-difluoro-4-bora-3a,4a-diaza-s-indacene  skeleton is substituted at positions 1, 3, 5, 7, and 8 by methyl groups. It is used as a stain for neutral lipds and as a tracer for oil and other nonpolar lipids. It is also related to or classified as BODIPY dye.
The molecule <smiles>CC1CC(CN(C1)CCCNC(=O)C2CCN(CC2)C3=NC=NC4=C3SC5=CC=CC(=C54)F)C</smiles> is N-[3-(3,5-dimethyl-1-piperidinyl)propyl]-1-(9-fluoro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-4-piperidinecarboxamide. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>[NH3+]C1CCOC1=O</smiles> is the conjugate acid of homoserine lactone; major species at pH 7.3. It is a conjugate acid of homoserine lactone. It is also related to or classified as organic cation, ammonium ion derivative.