mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(=C)[C@@H]1[C@@H]2[C@@H]3[C@]4([C@@](CO3)([C@H]5[C@@H]([C@]4([C@H]1C(=O)O2)O)O5)O)C</smiles> is a sesquiterpene lactone containing an epoxide group and two tertiary hydroxy groups that has been isolated from the fruits of Coriaria ruscifolia and Coriaria japonica. It has a role as a plant metabolite. It is a bridged compound, a diol, a sesquiterpene lactone, a tertiary alcohol, an organic heteropentacyclic compound and an epoxide.
The molecule <smiles>O1[C@H]([C@H](NC(=O)C)[C@@H](O)CC1(O)C(O)=O)[C@H](O)[C@H](O)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO</smiles> is A member of the class of neuraminic acids that is N-acetylneuraminic acid in which the hydroxy group at position 9 has been glycosylated by a beta-D-galactopyranosyl group. Its functional parent is N-acetylneuraminic acid.  It is also related to or classified as beta-D-galactoside . It is also related to or classified as neuraminic acids.
The molecule <smiles>CCC[NH2+][C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is an organic cation obtained via protonation of the secondary amino function of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is a conjugate acid of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCC(C(=O)CC)C(=O)O</smiles> is a 3-oxo monocarboxylic acid that is pentanoic acid substituted at positions 2 and 3 by ethyl and oxo substituents respectively.
The molecule <smiles>CCCCCCCCCCC(C(=O)O)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 a 2-carboxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with one of the carboxy groups of 2-carboxylauric acid. It is a conjugate acid of a 2-carboxylauroyl-CoA(5-).
The molecule <smiles>COC(C)(C)\C=C\C[C@H](C)[C@@H]1CC[C@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]12C</smiles> is A tirucallane triterpenoid that is (13alpha,14beta,17alpha,20S,23E)-lanosta-7,23-diene substituted by a beta-hydroxy group at position 3 and a methoxy group at position 25. It has been isolated from the stem and stem barks of Cornus walteri. It has the role of plant metabolite. It is also related to or classified as ether . It is also related to or classified as secondary alcohol . It is also related to or classified as tirucallane triterpenoid.
The molecule <smiles>CCC(C)C(=O)O[C@H]1C[C@@H](OC(C)=O)[C@@]2(C)CO[C@H]3[C@H]4O[C@@H]5C[C@@H](c6ccoc6)C(C)=C5[C@@]4(C)[C@H](CC(=O)OC)[C@]1(C)[C@H]23</smiles> is A limonoid that is the 2',3'-dihydro derivative of salannin. It has been isolated from Azadirachta indica. It has the role of plant metabolite. Its functional parent is salannin.  It is also related to or classified as methyl ester .   It is also related to or classified as acetate ester . It is also related to or classified as furans, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]</smiles> is a chlorophenoxyacetate anion obtained by deprotonation of the carboxy group of (2,4,5-trichlorophenoxy)acetic acid. It is a conjugate base of a (2,4,5-trichlorophenoxy)acetic acid.
The molecule <smiles>COC(=O)C1=CC=CC=C1C2=C3C=CC(=[NH2+])C=C3OC4=C2C=CC(=C4)N.[Cl-]</smiles> is an organic chloride salt and a xanthene dye. It has a role as a fluorochrome. It contains a rhodamine 123(1+).
The molecule <smiles>CC(C)(N)C(O)=O</smiles> is A rare, non-protein amino acid and end-product of pyrimidine metabolism, excreted in urine and found in some antibiotics of fungal origin. With the exception of a few bacteria, it is non-metabolisable, and therefore used in bioassays. Its functional parent is isobutyric acid. Its functional parent is propionic acid. It is also related to or classified as 2,2-dialkylglycine .
The molecule <smiles>O[C@@H]([C@H](O)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C)[C@H](OC(=O)C([N+]#[C-])=C(C)C)COC(=O)C</smiles> is 1,6-Di-O-acetyl-2,5-bis-O-(2-isocyano-3-methyl-2-butenoyl)-D-mannitol. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is A secondary amino compound that consists of tetralin bearing methyl, propylamino and methoxy groups at positions 1, 2 and 5 respectively. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has the role of dopaminergic antagonist. It is also related to or classified as tetralins, secondary amino compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C=C\\C/C=C\\CCCCCCCC(=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 (9Z,12Z)-tetradecadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate base of a (9Z,12Z)-tetradecadienoyl-CoA(4-).
The molecule <smiles>C1COCCC1N2C3=NC=NC(=C3C(=N2)COC4=CC(=CC=C4)Cl)N</smiles> is a pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidin-4-amine which is substituted at positions 1 and 3 by tetrahydro-2H-pyran-4-yl and (m-chlorophenoxy)methyl groups, respectively. It is a selective inhibitor of the epsilon isoform of casein kinase 1 (CK1epsilon). It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is a pyrazolopyrimidine, a member of monochlorobenzenes, an aromatic ether and a member of oxanes.
The molecule <smiles>CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O[C@@]1(C[C@@H]([C@H]([C@@H](O1)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)NC(=O)C)O)O)O)CO)O)O)CO)CO)O)O</smiles> is a ten-membered branched glucosamine oligosaccharide consisting of two N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->3)-[beta-D-glucosyl-(1->4)]-beta-D-galactose units connected via a beta-(1->4) linkage from the galactose of one unit to the glucose of the other. It is a glucosamine oligosaccharide and an amino decasaccharide.
The molecule <smiles>OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)O[C@@]2(CO)O[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 trisaccharide produced by insects such as aphids. It has the role of animal metabolite. It is also related to or classified as trisaccharide.
The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)C(O)=O</smiles> is Schizanthine P. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CN=CN1)C(=O)O)N</smiles> is a tetrapeptide composed of L-alanine, L-valine, L-aspartic acid, and L-histidine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-alanine, a L-valine, a L-aspartic acid and a L-histidine.
The molecule <smiles>C1[C@H]([C@H](OC2=C1C(=CC(=C2[C@H]3[C@@H]([C@H](OC4=CC(=CC(=C34)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O</smiles> is a proanthocyanidin consisting of (+)-gallocatechin and (-)-epicatechin units joined by a (4alpha->8)-linkage. It has a role as a metabolite. It is a hydroxyflavan, a proanthocyanidin, a polyphenol and a biflavonoid. It derives from a (+)-gallocatechin and a (-)-epicatechin.
The molecule <smiles>C/C(=C\\CCC(C)(C=C)O)/C=O</smiles> is a monoterpenoid that is linalool bearing an oxo substituent at position 8. It is a monoterpenoid, a tertiary alcohol and an enal.
The molecule <smiles>C[C@@H]1[C@@H](C(=O)N[C@H](C(=O)N[C@H]2CC[C@H](N(C2=O)[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)O1)C(C)C)CC3=CC(=C(C=C3)O)Br)C)[C@H](C)O)O)CCC4=CC=C(C=C4)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCCC5=CC=C(C=C5)O)NC(=O)[C@@H](CO)O</smiles> is a 19-membered cyclodepsipeptide isolated from the marine cyanobacterium Oscillatoria sp. It exhibits significant inhibitory activity against the enzyme chymotrypsin (EC 3.4.21.1). It has a role as a metabolite and an EC 3.4.21.1 (chymotrypsin) inhibitor. It is a macrocycle, an organobromine compound and a cyclodepsipeptide. It derives from a D-glyceric acid.
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]2O)[C@H](O)CO</smiles> is A beta-D-Galf-(1->3)-D-Galp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-galactose. Its functional parent is beta-D-galactofuranose. It is also related to or classified as beta-D-Galf-(1->3)-D-Galp .
The molecule <smiles>Cl.CCCN[C@@H]1CCc2c(OC)cccc2[C@@H]1C</smiles> is A hydrochloride obtained by reaction of (1S,2R)-5-methoxy-1-methyl-2-(propylamino)tetralin with one equivalent of hydrochloric acid. Dopamine receptor antagonist with preferential action at presynaptic receptors (pKi values are 6.95, 6.67, 6.37, 6.21 and 6.07 at hD3. hD4, hD2S, hD2L and rD2 receptors respectively). It has the role of dopaminergic antagonist. It is also related to or classified as hydrochloride.
The molecule <smiles>CCC(C)CC(C)C(=O)OC1(C(=O)C=C2C=C(OC=C2C1=O)C(=O)O)C</smiles> is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-7,8-dihydro-6H-2-benzopyran-3-carboxylic acid. It has a role as an Aspergillus metabolite. It is an azaphilone, a 2-benzopyran, a carboxylic ester, a beta-diketone, a cyclic ketone, a dioxo monocarboxylic acid and a polyketide.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])O[C@@H]4[C@@H]([C@H](O[C@H]4N5C=NC6=C(N=CN=C65)N)COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])O)O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and triphosphate OH groups of 5'-triphosphoadenylyl-(2'->5')-adenosine. Major microspecies at pH 7.3. It is a conjugate base of a 5'-triphosphoadenylyl-(2'->5')-adenosine.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)C(\C)=C\C</smiles> is A limonoid with insecticidal activity isolated from Azadirachta indica. It has the role of antifeedant. It has the role of insect growth regulator. It has the role of plant metabolite. Its functional parent is tiglic acid.  It is also related to or classified as methyl ester .   It is also related to or classified as acetate ester . It is also related to or classified as furans, organic heteropentacyclic compound, limonoid.
The molecule <smiles>[U++]</smiles> is uranium(2+). It is also related to or classified as monoatomic dication . It is also related to or classified as uranium cation, divalent metal cation.
The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C=C(C)C)N2C)OC(=O)\C=C(/C)CO</smiles> is Schizanthine O. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a leukotriene composed of (6Z,8E,10E,14Z)-icosatetraenoic acid having (5S)- and (12R)-hydroxy substituents. It has a role as a human metabolite and a mouse metabolite. It is a dihydroxy monocarboxylic acid, a leukotriene, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It derives from an icosa-6,8,10,14-tetraenoic acid. It is a conjugate acid of a leukotriene B4(1-).
The molecule <smiles>CC(=O)N[C@@H](CS[As](=O)(O)[O-])C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2[C@@H]([C@H](C([C@H]([C@H]2O)O)O)O)O)CO)O)O</smiles> is the anion resulting from the removal of a proton from the arsenate group of arseno-mycothiol. It is a conjugate base of an arseno-mycothiol. It is a conjugate acid of an arseno-mycothiol(2-).
The molecule <smiles>CCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 29:0 in which the fatty acyl groups at positions 1 and 2 are specified as tetradecanoyl and pentadecanoyl respectively It has a role as a Papio hamadryas metabolite.
The molecule <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CCN(C)CC1</smiles> is A member of the class of  benzamides obtained by formal condensation of the carboxy group of 2'-methyl-4'-(5-methyl-1,2,4-oxadiazol-3-yl)biphenyl-4-carboxylic acid and the anilino group of 4-methoxy-3-(4-methylpiperazin-1-yl)aniline. Potent and selective 5-HT1B/1D receptor antagonist (pKi values are 8.5 for both guinea pig 5-HT1D and rat 5-HT1B receptors). Displays > 100-fold selectivity over 5HT1A, 5-HT2A, 5-HT2C receptors and other receptor types. Centrally active following oral administration. It has the role of serotonergic antagonist. It is also related to or classified as benzamides, 1,2,4-oxadiazole, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>O.Cl.Cl.CCCN[C@H]1CCc2nc(N)sc2C1</smiles> is A hydrate that is the monohydrate of the dihydrochloride salt of pramiprexole. It has the role of antiparkinson drug. It has the role of dopamine agonist. It is also related to or classified as hydrate.
The molecule <smiles>COC1=C(C=C(C=C1)N2C(=O)C3=CC=CC=C3N(C2=O)CC(=O)OCC4=CC=CC=C4)OC</smiles> is 2-[3-(3,4-dimethoxyphenyl)-2,4-dioxo-1-quinazolinyl]acetic acid (phenylmethyl) ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C[C@@H](C2=C(C1)C3=C(N2)C=CC(=C3)Cl)C(=O)N</smiles> is a 6-chloro-2,3,4,9-tetrahydro-1H-carbazole-1-carboxamide that has S configuration It is the active enantiomer. It has a role as a Sir1 inhibitor. It is an enantiomer of a (R)-selisistat.
The molecule <smiles>CCC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)N[C@@H](CC2=CNC3=CC=CC=C32)C(=O)N[C@@H](CC4=CC=CC=C4)C(=O)N[C@@H](CC5=CC=CC=C5)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC6=CC=CC=C6)C(=O)O)NC(=O)[C@H](CC7=CC=CC=C7)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC8=CC=C(C=C8)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)N</smiles> is an oligopeptide composed of L-alanine, L-arginine, glycine, L-tyrosine, L-serine, L-serine, L-phenylalanine, L-isoleucine, L-tyrosine, L-trytophan, L-phenylalanine, L-phenylalanine, L-aspartic acid and L-phenylalanine joined in sequence by peptide linkages.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@@]3(C)[C@H]2[C@]1(C)[C@H](C[C@H]3OC(C)=O)OC(=O)\C=C\c1ccccc1</smiles> is A natural product found in Azadirachta indica. It has the role of metabolite. It has the role of plant metabolite.  It is also related to or classified as methyl ester .    It is also related to or classified as acetate ester . It is also related to or classified as furans, cinnamate ester, organic heteropentacyclic compound, limonoid.
The molecule <smiles>[O-]C(=O)C(=O)\C=C\c1ccccc1C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from removal of a proton from both carboxy groups of trans-2-carboxybenzylidenepyruvic acid. Its functional parent is pyruvate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[H][C@]12C[C@H](C[C@]([H])([C@@H](C1)OC(=O)C(\C)=C/C)N2C)OC(=O)\C=C(/C)CO</smiles> is Schizanthine N. It has the role of metabolite. It is also related to or classified as tropane alkaloid.
The molecule <smiles>C(CCNCC(=O)[C@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O)C[C@@H](C(=O)O)N</smiles> is an L-lysine derivative having a 6-phosphofructosyl group attached to the side-chain amino group. It has a role as an Escherichia coli metabolite. It is a L-lysine derivative, an amino sugar phosphate and a non-proteinogenic L-alpha-amino acid. It derives from a keto-D-fructose. It is a conjugate acid of a fructoselysine 6-phosphate(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCC2CC2CCCCCCCCCCCCCCCCCC)O)C(=O)O</smiles> is a C78 mycolic acid having a C52 meromycolic chain with two cis cyclopropyl functions and a saturated C26 alpha-branch. It is produced by Mycobacterium tuberculosis H37Ra. It has a role as a bacterial metabolite. It is a hydroxy fatty acid and a mycolic acid. It is a conjugate acid of a (2R)-2-[(1R)-1-hydroxy-18-{2-[10-(2-octadecylcyclopropyl)decyl]cyclopropyl}octadecyl]hexacosanoate.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2O)O)O)O</smiles> is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2',4, 4', and 6' respectively. It has a role as a metabolite, an anti-allergic agent and an anti-inflammatory agent. It is a polyphenol and a member of chalcones. It derives from a trans-chalcone.
The molecule <smiles>COc1ccc(NC(=O)c2ccc(cc2)-c2ccc(cc2C)-c2noc(C)n2)cc1N1CC[NH+](C)CC1</smiles> is an organic cation obtained via selective monoprotonation of the piperazine ring of GR 127935. It is a conjugate acid of GR 127935. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=C(C=C4)F)CC(=O)N(C)C</smiles> is N-[(2R,4aR,12aS)-2-[2-(dimethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-4-fluorobenzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>COC1=CC(=C(C=C1CCNCC2=CC=CC=C2O)OC)C#N</smiles> is a secondary amino compound that is 4-(2-aminoethyl)-2,5-dimethoxybenzonitrile in which one of the hydrogens of the amino group has been replaced by a 2-hydroxybenzyl group. A 5-hydroxytryptamine 2A receptor agonist. It has a role as a hallucinogen and a 5-hydroxytryptamine 2A receptor agonist. It is a nitrile, a member of phenols, a secondary amino compound and an aromatic ether. It is a conjugate base of a 4-{2-[(2-hydroxybenzyl)amino]ethyl}-2,5-dimethoxybenzonitrile(1+).
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)NC(CCCCNC(=O)C3=CC=C(O3)[N+](=O)[O-])C(=O)N</smiles> is a furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2. It is a C-nitro compound, a member of furans, a member of indoles, a polyether and a monocarboxylic acid amide.
The molecule <smiles>COc1cc(cc(OC)c1O)\C=C\C(=O)NCCc1ccc(O)cc1</smiles> is N-trans-sinapoyltyramine. It has the role of metabolite. It is also related to or classified as hydroxycinnamic acid.
The molecule <smiles>COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@@H]3C[C@@H](c4ccoc4)C(C)=C23)[C@@H]2OC[C@]3(C)C=CC(=O)[C@@]1(C)[C@@H]23</smiles> is A limonoid isolated from Azadirachta indica. It has the role of antineoplastic agent. It has the role of plant metabolite.  It is also related to or classified as methyl ester .    It is also related to or classified as enone . It is also related to or classified as furans, cyclic terpene ketone, organic heteropentacyclic compound, limonoid.
The molecule <smiles>C1=CNC=2C=CSC12</smiles> is thienopyrrole. It has the role of EC 2.3.1.20 (diacylglycerol O-acyltransferase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=C(C4=C(N=CN=C43)N)Br)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having 7-bromo-7-deazaadenine as the nucleobase (the Sp-stereoisomer). It is a N-glycosylpyrrolopyrimidine, a nucleoside 3',5'-cyclic phosphorothioate and an organobromine compound. It derives from a tubercidin.
The molecule <smiles>CCCCCCCCCCCCCCCCC/C=C(\\C)/C(=O)O[C@H]1[C@@H]([C@H](O[C@@H]([C@@H]1OC(=O)CCCCCCCCCCCCCCC)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)OS(=O)(=O)O)CO)O</smiles> is a sulfoglycolipid in which alpha,alpha-trehalose, sulfated at the 2'-position, is acylated at the 2-position with palmitic acid, and at the 3-position with (2E)-2-methylicos-2-enoic acid. It derives from an alpha,alpha-trehalose.
The molecule <smiles>O1C(C=2C(C=3C=C4NC=5C6(C7(C(O)(C8=CC(O)C(C(=C)C)OC8CC7)CCC6CC5C4=CC3C2)C)C)=CC1(C)C)(C)C</smiles> is JBIR-137. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>Nc1nc(NC2CC2)c2ncn([C@@H]3C[C@H](COP(O)(O)=O)C=C3)c2n1</smiles> is the organic phosphate that is the 5'-monophosphate of abacavir. It has the role of metabolite. Its functional parent is abacavir. It is also related to or classified as organic phosphate, 2,6-diaminopurines.
The molecule <smiles>C[C@@H]1CC[C@H](C[C@H]1O)C(C)=C</smiles> is the (1R,2R,4R)-stereoisomer of  dihydrocarveol. It has the role of fragrance. It is also related to or classified as dihydrocarveol .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-14-[[oxo-(propan-2-ylamino)methyl]amino]-N-propan-2-yl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1COCCN1CC(COC2=CC=C(C=C2)C3=CC=C(C=C3)C#N)O</smiles> is 4-[4-[2-hydroxy-3-(4-morpholinyl)propoxy]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C1=CC(=CC=C1CC(C(=O)[O-])N)O</smiles> is an alpha-amino-acid anion that is the conjugate base of tyrosine, arising from deprotonation of the carboxy group. It is a conjugate base of a tyrosine. It is a conjugate acid of a tyrosinate(2-).
The molecule <smiles>CCOCN1C(=C(C(=O)NC1=O)C(C)C)CC2=CC(=CC(=C2)C)C</smiles> is a pyrimidone that is uracil which is substituted at positions 1, 5, and 6 by ethoxymethyl, isopropyl, and 3,5-dimethylbenzyl groups, respectively. It derives from a uracil.
The molecule <smiles>CC(=N)C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 2-iminopropionic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O=C1N[C@@H](C(=O)N[C@@H]1CC(C)C)CCC(=O)NCCC2=CC=CC=C2</smiles> is 3-[(2R,5R)-5-(2-methylpropyl)-3,6-dioxopiperazin-2-yl]-N-(2-phenylethyl)propanamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCCCCC\C=C/C[C@@H](O)\C=C\C=C\C=C/[C@@H](O)CCCC([O-])=O</smiles> is conjugate base of 20-hydroxy-leukotriene B4 arising from deprotonation of the carboxylic acid function. It has the role of human metabolite. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>CC[C@H]1C[C@@H]2C[C@@H]3[C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)O</smiles> is a tertiary ammonium ion resulting from the protonation of the tertiary amino group of noribogaine. It is a conjugate acid of a noribogaine.