mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@@H]1([C@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)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[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)COP(OCCN)(=O)O)O)O)O)O)O)O)O)N)O)O)O</smiles> is an oligosaccharide phosphate consisting of D-myo-inositol having a 6-O-(2-aminoethylphosphono)-alpha-D-mannosyl-(1->2)-alpha-D-mannosyl-(1->6)-alpha-D-mannosyl-(1->4)-alpha-D-glucosaminyl residue attached at the 6-position.  It is also related to or classified as myo-inositol . It is also related to or classified as glycoside . It is also related to or classified as oligosaccharide phosphate, tetrasaccharide derivative.
The molecule <smiles>COC1=CC(=CC(=C1O)C2=C(C(=CC(=C2)C(=O)O)O)O)C(=O)O</smiles> is a dicarboxylic acid that is 5,5',6,6'-tetrahydroxy[biphenyl]-3,3'dicarboxylic acid in which one of the hydroxy groups that is meta to a carboxy group has been converted into the corresponding methyl ether. It is a member of hydroxybiphenyls, a carboxybiphenyl, a member of catechols, an aromatic ether and a dicarboxylic acid. It is a conjugate acid of a 5,6,6'-trihydroxy-5'-methoxy[biphenyl]-3,3'-dicarboxylate.
The molecule <smiles>O1[C@@H](C(O)[C@@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C=C2)C(=O)\C=C\C3=CC=C(O[C@@H]4O[C@@H]([C@@H](O)[C@@H](O)[C@H]4O)CO)C=C3)CO</smiles> is Isoliquiritigenin 4,4'-diglucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC2=C(C=C1Br)C(=CN2)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is tryptophan in which the hydrogen at position 5 on the indole ring is replaced by a bromo group. It is a bromoindole, a bromoamino acid, a tryptophan derivative and a non-proteinogenic alpha-amino acid. It is a tautomer of a 5-bromotryptophan zwitterion.
The molecule <smiles>CSCCC=O</smiles> is 3-methylthiopropanal. It has the role of prostaglandin antagonist. Its functional parent is propanal. It is also related to or classified as aliphatic sulfide.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1CC(=O)CCCCC(O)=O</smiles> is A prostaglandin Falpha that is prostaglandin F1alpha bearing a keto substituent at the 6-position. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is prostaglandin F1alpha. It is a conjugate acid of 6-oxoprostaglandin F1alpha(1-). It is also related to or classified as prostaglandins Falpha .
The molecule <smiles>CCCCC[C@H]1[C@@H](O1)/C=C/C=C/C=C\\C/C=C\\CCCC(=O)O</smiles> is an oxylipin that is the (14S,15S)-epoxy derivative of (5Z,8Z,10E,12E)-icosa-5,8,10,12-tetraenoic acid. It has a role as a metabolite. It is an epoxy fatty acid, a leukotriene, an oxylipin, a polyunsaturated fatty acid and a long-chain fatty acid. It derives from a (5Z,8Z,10E,12E)-icosatetraenoic acid. It is a conjugate acid of an eoxin A4(1-).
The molecule <smiles>CC(=CCC/C(=C/CC1=C2C(=C(C=C1O)O)OC3=C(C2=O)C(=C(C(=C3)O)CC=C(C)C)O)/C)C</smiles> is a member of the class of xanthones that is 9H-xanthen-9-one substituted by a geranyl group at position 8, hydroxy groups at positions 1, 3, 5 and 7 and an isoprenyl group at position 2. It is isolated from Cratoxylum Sumatranum and exhibits cytotoxicity towards the KB (human oral epidermoid) cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of xanthones and a polyphenol.
The molecule <smiles>[C@H]1([C@@H](CC(CCCCC(=O)[O-])=O)[C@H](C[C@H]1O)O)/C=C/[C@H](CCCCC)O</smiles> is A prostaglandin carboxylic acid anion that is the conjugate base of 6-oxoprostaglandin F1alpha, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as prostaglandin carboxylic acid anion.
The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(CC=C4[C@H]3[C@H](C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)C)O)C)C)C=O)O</smiles> is a triterpenoid saponin with an arborinane-type terpenoid as the aglycone. It has been isolated from the roots of Rubia yunnanensis. It has a role as a plant metabolite. It is a beta-D-glucoside, a diol, an aldehyde, a disaccharide derivative, a pentacyclic triterpenoid and a triterpenoid saponin.
The molecule <smiles>CC(C)(O)\C=C\C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C</smiles> is A  cucurbitacin that is 9,10,14-trimethyl-4,9-cyclo-9,10-secocholesta-2,5,23-triene substituted by hydroxy groups at positions 2, 16, 20 and 25 and oxo groups at positions 1, 11 and 22. It has the role of antineoplastic agent. It has the role of plant metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as cucurbitacin.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[[(3S,9S,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O1C2(OCCCC2C)CCC(C1C(CC(O)C3OC4C(OC5(OC(CC5)/C=C/C(C6OC7(OC(CCC7OC(=O)CCCCCCCCCCCCCCC)CC(O)(C)C(O)=O)C=C(C6)C)C)CC4)C(O)C3=C)C)C</smiles> is 35S-Methylokadaic acid 7-hexadecanoate. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@H]([C@@]12CCC[NH+]3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)OC(=O)C</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of (-)-echitovenine. The major species at pH 7.3. Note the stereoconfiguration of the 19 hydroxy group is based on CHEBI:144373 (and Fig. S10). It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a (-)-echitovenine. It is an enantiomer of a (+)-echitovenine(1+).
The molecule <smiles>O=C1C=2C(=O)C3=C(O)C=C(O)C=C3C(C2C(=O)C4=C1C(C5=C(OC)C=C(O)C=C5C)=CC(=C4)OC)(C)C</smiles> is Naphthacemycin A3. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)[C@H](O[C@@H]3[C@@H](O)C(O)O[C@H](CO)[C@@H]3O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino tetrasaccharide comprising D-galactose at the reducing end having a beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl moiety attached at the 3-position. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>O(C(=O)CCC(OC)=O)C</smiles> is Dimethyl succinate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=CC(=NC2=O)N)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=CC(=NC5=O)N)N6C=CC(=NC6=O)N)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)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=C6N=C(NC7=O)N)N8C=NC9=C8N=C(NC9=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of a strand of deoxyguanosine residues with a complementary strand of deoxycytidine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly(deoxyguanylic acid) and a poly(deoxycytidylic acid).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=NC=C3</smiles> is N-[[(3S,9R,10S)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCCCO</smiles> is an alkyl sulfide that is  propan-1-ol substituted by a methylsulfanyl group at position 3. It is a volatile compound found in wines and produced during fermentation. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is propan-1-ol.  It is also related to or classified as methyl sulfide . It is also related to or classified as aliphatic sulfide.
The molecule <smiles>C[C@@H](COC1=CC=CC=C1CC2=CC=CC=C2)N3CCCCC3.OP(=O)(O)O</smiles> is an organoammonium phosphate resulting from the formal reaction of equimolar amounts of (S)-benproperine and phosphoric acid. It contains a (S)-benproperine(1+). It is an enantiomer of a (R)-benproperine trihydrogen phosphate.
The molecule <smiles>O1C(C2=CC(O)=C(O)C(O)=C2)=C(OC)C(=O)C=3C1=CC(O)=CC3O</smiles> is Annulatin. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>I\C=C\C(O)=O</smiles> is 3-Iodo-2E-acrylic acid. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC[C@H](C(=O)O)O</smiles> is a 2-hydroxymyristic acid having 2R-configuration. It is a conjugate acid of a (2R)-2-hydroxytetradecanoate. It is an enantiomer of a (2S)-2-hydroxytetradecanoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-3-(4-fluorophenyl)-1-methylurea. 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](O[C@@H]([C@H]2O)OCCCCCC(=O)OC)C)NC=O)OC)O)NC=O</smiles> is a glycoside that consists of an N-formyl-2-O-methyl-alpha-D-perosamine residue linked (1->3) to an N-formyl-alpha-D-perosamine residue which is linked glycosidically to a 5-(methoxycarbonyl)pentyl group. It is a disaccharide derivative, a glycoside and a methyl ester.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=C3C=CC(=C4)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a ring assembly that consists of fisetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has a role as a metabolite. It is a catechin and a ring assembly. It derives from a fisetinidol and a (+)-catechin.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H](OC=2C=C3OC(=C(O[C@@H]4O[C@H]([C@H](O)[C@@H](O)[C@H]4O)C)C(=O)C3=C(O)C2)C5=CC=C(O)C=C5)[C@@H]1O)C)[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(OC)=C(O)C=C7</smiles> is Kaempferol 3-rhamnoside-7-[6'''-ferulyglucosyl-(1->3)-rhamnoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C/C(=N\\O)/SC[C@@H](C(=O)NCC(=O)[O-])[NH3+]</smiles> is a dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine; major species at pH 7.3. It is a tautomer of a S-[(E)-N-hydroxy-2-(indol-3-yl)ethanimidoyl]-L-cysteinylglycine.
The molecule <smiles>C(=O)C(=O)[O-]</smiles> is the conjugate base of glyoxylic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a glyoxylic acid.
The molecule <smiles>CC(CC(=O)O)(C(=O)O)O</smiles> is a 2-hydroxydicarboxylic acid that is malic acid (hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a methyl group. It has a role as a human metabolite, a plant metabolite and an algal metabolite. It is a 2-hydroxydicarboxylic acid and a 3-hydroxy carboxylic acid. It derives from a succinic acid. It is a conjugate acid of a citramalate(2-).
The molecule <smiles>O(C1[C@@H](OC(=O)C)C(O[C@@H](OC=2C(=O)C3=C(OC2C4=CC=C(OC)C=C4)C(=C(O[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)C=C3O)CC=C(C)C)[C@H]1O)C)[C@@H]6OC[C@@H](O)[C@H](O)C6O</smiles> is Sempervirenoside B. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1NCCO1</smiles> is an  oxazolidinone that is 1,3-oxazolidine with an oxo substituent at position 2. It has the role of metabolite. It is also related to or classified as carbamate ester, oxazolidinone.
The molecule <smiles>CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2[C@@H](CN(C2=O)C)C(=O)O</smiles> is a member of the class of imidazolidines that is (4S)-1-methyl-2-oxoimidazolidine-4-carboxylic acid in which the hydrogen of the imidazolidine nitrogen has been substituted by (1S)-1-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}ethyl group. It is the prodrug for imidaprilat, an ACE inhibitor used for the treatment of chronic heart failure. It has a role as an antihypertensive agent, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a prodrug. It is a dipeptide, a member of imidazolidines, a dicarboxylic acid monoester, a secondary amino compound, an ethyl ester and a N-acylurea.
The molecule <smiles>Cl[Ni]Cl</smiles> is a compound of nickel and chloride in which the ratio of nickel (in the +2 oxidation state) to chloride is 1:2. It has a role as a calcium channel blocker and a hapten.
The molecule <smiles>C\C=C/CCCCCCCC(O)=O</smiles> is the cis-isomer of 9-undecenoic acid. It is also related to or classified as 9-undecenoic acid .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzenesulfonamide. 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]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@H]4[C@H]([C@H](OC([C@@H]4NC(=O)C)O)CO)O)NC(=O)C)CO)O)CO)O)O</smiles> is an aminotetrasaccharide consisting of 2-acetamido-beta-D-glucopyranose, beta-D-galactopyranose, 2-acetamido-beta-D-glucopyranose and 2-acetamido-D-galactopyranose residues joined in sequence by (1->3) glycosidic linkages. It is an amino tetrasaccharide and a member of acetamides.
The molecule <smiles>O([C@H]1C(O)[C@@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3CC=C(C)C)C4=CC=C(O)C=C4)C)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Noranhydroicaritin 3-rhamnosyl-(1->2)-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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCOC1=CC2=C(C=C1)NC(C=C2C)(C)C</smiles> is a quinoline that is 1,2-dihydroquinoline bearing three methyl substituents at position 2, 2 and 4 as well as an ethoxy substituent at position 6. It has a role as an agrochemical, a herbicide, an UDP-glucuronosyltransferase activator, a neuroprotective agent, a Hsp90 inhibitor, a genotoxin and a food antioxidant. It is a member of quinolines and an aromatic ether.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(C=3OC(=C(O[C@@H]4OC([C@H](O)[C@H](O)C4O[C@@H]5OC([C@@H](O)C(O)C5O)CO)C)C(=O)C3C(O)=C2)C6=CC=C(O)C=C6)CC=C(C)C)CO)[C@@H]7OC([C@@H](O)C(O)C7O)CO</smiles> is Diphylloside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@H](O)[C@H](O)C1=Nc2c(NC1)[nH]c(N)nc2=O</smiles> is A 7,8-dihydrobiopterin in which the 1,2-dihydroxypropyl group has (1R,2S)-configuration; naturally occurring form. It is also related to or classified as 7,8-dihydrobiopterin .
The molecule <smiles>C1[C@H]([C@H]([C@@H](C2(O1)CN[C@H](C(=O)O2)CCC(=O)N)O)O)O</smiles> is a spiroketal and delta-lactone resulting from the formal condensation of the carboxy group of L-glutamine with the anomeric hydroxy group of D-fructose and substitution of the 1-hydroxy group of the fructose by the alpha-amino group of the glutamine. It is found in crown gall tumours induced in chrysanthemums by Agrobacterium tumefaciens. It has a role as a plant metabolite. It is a spiroketal, a carboxamide, a delta-lactone, a triol, a secondary amino compound and an amino acid opine. It derives from a L-glutamine and a D-fructopyranose.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1([C@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)O</smiles> is a 1D-myo-inositol bis(diphosphate) trisphosphate having the three phospho groups located at positions 1, 4 and 6 and the two diphospho groups at positions 3 and 5. It derives from a myo-inositol.
The molecule <smiles>Cn1cnc2ncnc(N)c12</smiles> is adenine substituted with a methyl group at position N-7. It has the role of metabolite. It is also related to or classified as methyladenine.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is Triacontanedioic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>O1[C@@H]2N([C@H]3C4=C(O)C(=C(OC)C(=C4[C@@H](CO)N5[C@H]3[C@@H]6[C@H]2C[C@H]([C@H]5C#N)N6C)O)C)CC1</smiles> is Cyanocycline C. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>OC[C@H]1O[C@@H](SC(Cc2c[nH]c3cccc(O)c23)=NOS([O-])(=O)=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is an indolylmethylglucosinolate that is the conjugate base of 4-hydroxyglucobrassicin. It is also related to or classified as indolylmethylglucosinolate .
The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)O</smiles> is A leukotriene that is (5S,7E,9E,12R,14Z)-5,12-dihydroxyicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. Its functional parent is leukotriene C4. It is a conjugate acid of 11,12-dihydro-(12R)-hydroxyleukotriene C4(2-). It is also related to or classified as organic sulfide .  It is also related to or classified as leukotriene .  It is also related to or classified as secondary alcohol . It is also related to or classified as glutathione derivative, tricarboxylic acid.
The molecule <smiles>C=CC1=CC=C(C=C1)OS(=O)(=O)O</smiles> is an aryl sulfate that is 4-hydroxystyrene in which the hydroxy group has been replaced by a sulfooxy group. It has a role as a human xenobiotic metabolite. It is an aryl sulfate and a member of styrenes. It derives from a 4-hydroxystyrene. It is a conjugate acid of a 4-vinylphenol sulfate(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is Tetracosanedioic acid. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)[O-])[NH3+])=O)C(NCC(=O)[O-])=O)S[C@H](\C=C\C=C\C[C@@H](C/C=C\CCCCC)O)[C@@H](O)CCCC(=O)[O-]</smiles> is A leukotriene anion obtained by deprotonation of the three carboxy groups and protonation of the glutathionyl alpha-amino group of 11,12-dihydro-(12R)-hydroxyleukotriene C4; major species at pH 7.3. It is also related to or classified as tricarboxylic acid dianion, leukotriene anion.
The molecule <smiles>CC(=CCC1CC2(C(=O)C3=C(C(C2=O)(C1(C)C)C(=O)C4=CC=CC=C4)OC(C3)C(C)(C)O)CC=C(C)C)C</smiles> is a beta-diketone isolated from Ochrocarpos punctatus and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-diketone, a bridged compound, a cyclic ether, a cyclic ketone, an enone, an organic heterotricyclic compound, a tertiary alcohol and an aromatic ketone.
The molecule <smiles>C([C@H](NC(CC[C@@H](C(=O)O)N)=O)C(NCC(=O)O)=O)S[C@@H](\C=C\C=C\CC(C/C=C\CCCCC)=O)[C@H](O)CCCC(=O)O</smiles> is A leukotriene  that is (5S,7E,9E,14Z)-5-hydroxy-12-oxoicosa-7,9,14-trienoic acid to which a glutathionyl group is attached at position 6 via a sulfide linkage. Its functional parent is leukotriene C4. It is a conjugate acid of 11,12-dihydro-12-oxoleukotriene C4(2-). It is also related to or classified as organic sulfide . It is also related to or classified as ketone .  It is also related to or classified as leukotriene .  It is also related to or classified as secondary alcohol . It is also related to or classified as glutathione derivative, tricarboxylic acid.
The molecule <smiles>C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN3CCN(CC3)C4=NC=CC=N4.Cl</smiles> is a hydrochloride salt resulting from the reaction of equimolar amounts of buspirone and hydrogen chloride. It has a role as an anxiolytic drug, an EC 3.4.21.26 (prolyl oligopeptidase) inhibitor, a sedative and a serotonergic agonist. It contains a buspirone(1+).
The molecule <smiles>O\C(=C\C=C/C(=O)Oc1ccccc1O)C([O-])=O</smiles> is 2-hydroxy-6-(2-hydroxyphenoxy)-6-oxo-cis,cis-hexa-2,4-dienoate. Its functional parent is sorbate. It is also related to or classified as 6-oxo monocarboxylic acid anion.
The molecule <smiles>ClC(Cl)=CC(O)=O</smiles> is 3,3-dichloroacrylic acid. Its functional parent is acrylic acid. It is also related to or classified as olefinic compound.
The molecule <smiles>CC(=O)N[C@@H]1C[C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is a three-membered deoxy oligosaccharide which has a 2-acetamido-2,3-dideoxy-D-ribo-hexose unit at the reducing end with an alpha-D-galactosyl-(1->3)-beta-D-galactosyl group attached at the 4-position. It is an amino trisaccharide, a deoxy oligosaccharide derivative and a glucosamine oligosaccharide.