mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A synthetic peptide of 20 amino acids, comprising D-Phe, Pro, Arg, Pro, Gly, Gly, Gly, Gly, Asn, Gly, Asp, Phe, Glu, Glu, Ile, Pro, Glu, Glu, Tyr, and Leu in sequence. A congener of hirudin (a naturally occurring drug found in the saliva of the medicinal leech), it a specific and reversible inhibitor of thrombin, and is used as an anticoagulant. It has the role of anticoagulant. It has the role of EC 3.4.21.5 (thrombin) inhibitor. It is also related to or classified as polypeptide .
The molecule <smiles>[H]C(=O)[C@@H](O)[C@@H](O)CC(=O)C(O)=O</smiles> is A dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. Its functional parent is hexanoic acid. It is a conjugate acid of (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate. It is also related to or classified as aldehyde . It is also related to or classified as dioxo monocarboxylic acid, dihydroxy monocarboxylic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=CC=NC=C3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O[C@H]2[C@@H]([C@H]([C@H](O)[C@H](O2)CO)O)NC(=O)C)[C@H](O1)CO)O)NC(=O)C)[C@@H]3[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]3O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143143. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of D-xylono-1,4-lactone-5-phosphate. Major microspecies at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H](CC(=O)[O-])O</smiles> is the conjugate base of (R)-3-hydroxybutyric acid. It has a role as a human metabolite. It is a conjugate base of a (R)-3-hydroxybutyric acid. It is an enantiomer of a (S)-3-hydroxybutyrate.
The molecule <smiles>COc1cc(cc(OC)c1O)-c1[o+]c2cc(O)cc(OC)c2cc1O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 7, a methoxy group at  position 5 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 2 respectively. It has the role of plant metabolite. It is also related to or classified as anthocyanidin cation .
The molecule <smiles>O=C1N(C2=C(C=C3C(=CC(N4C3=C2OC4)=O)CO)C(=C1)CO)C</smiles> is Hydroxynybomycin.  It is also related to or classified as aromatic alcohol . It is also related to or classified as quinolines.
The molecule <smiles>C[C@H]1C[C@H](C(=O)/C=C/[C@H]([C@H](OC(=O)[C@@H]([C@H]1O[C@H]2[C@@H]([C@H](C[C@H](O2)C)N(C)C)O)C)[C@@H](C)O)C)C</smiles> is a twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has a role as a bacterial metabolite. It is an enone, a macrolide antibiotic and a monosaccharide derivative. It is a conjugate base of a neomethymycin(1+).
The molecule <smiles>CCN(CC)C/C(=N/C=1C=CC=C(C1)OCC2=CC=CC=C2)/O</smiles> is 2-(diethylamino)-N-(3-phenylmethoxyphenyl)acetamide. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#33-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC=O)C)C</smiles> is an enal that consists of 3,7-dimethyl-9-nona-2,4,6,8-tetraenal (double bond geometry unspecified) carrying a 2,6,6-trimethylcyclohex-1-en-1-yl group at the 9-position. It has a role as a human metabolite. It is a member of retinals and an enal.
The molecule <smiles>CN1[C@]2(CC[C@]1([H])[C@@]([C@](C2)(C3=CC=C(C=C3)Cl)[H])([H])C(=O)OC)[H]</smiles> is rTI-31 is a synthetic analog of cocaine. It has the role of dopamine uptake inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C(=C(C(=O)NC2=O)O)O)COP(=O)(O)O)O</smiles> is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having 5,6-dihydroxyuracil as the nucleobase. It has a role as a Mycoplasma genitalium metabolite. It derives from a dUMP.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is ergotaman bearing a hydroxy group at the 12' position, isopropyl groups at the 2' and 5'alpha positions, and oxo groups at positions 3', 6', and 18. It is a natural ergot alkaloid. It is also related to or classified as ergot alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CN(C=N3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,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]-1-methyl-4-imidazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@H](O)[C@H](O1)CO)O)NC(=O)C)[C@@H]2[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]2O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143144. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O1[C@@H]([C@@H]([C@H](C1=O)O)O)COP(O)(=O)O</smiles> is A aldonolactone phosphate that is D-xylono-1,4-lactone carrying a single phospho substituent at position 5. Its functional parent is D-xylono-1,4-lactone. It is a conjugate acid of D-xylono-1,4-lactone-5-phosphate(2-).  It is also related to or classified as gamma-lactone . It is also related to or classified as aldonolactone phosphate.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCC(=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 multi-methyl-branched fatty acyl-CoA(4-) arising from deprotonation of phosphate and diphosphate functions of 4,8,12-trimethyltridecanoyl-CoA. It has a role as a human metabolite. It is a conjugate base of a 4,8,12-trimethyltridecanoyl-CoA.
The molecule <smiles>O1[C@@H](/C=C/C)[C@](O)([C@H]2CC[C@@H]3[C@@]2([C@H]1CC=4C5=C(C[C@@H](O)C[C@H](C5)O)C=CC34)C)C</smiles> is Phomarol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCCC(CC)COC(=O)C</smiles> is an acetate ester that is hexyl acetate substituted by an ethyl group at position 2. It has a role as a metabolite. It derives from a hexan-1-ol.
The molecule <smiles>CC1=NC2=C(OC(C3=CC=CC=C3)=O)C(Br)=CC(Br)=C2C=C1</smiles> is roxaldine (Brobenzoxaldine) is an antiprotozoal agent. Broxaldine inhibits Clostridium difficile with a MIC value of 4 uM, and has antifungal effects. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#33. Its functional parent is oscr#33. It is a conjugate acid of oscr#33-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1C[C@@]2([C@H](O2)C[C@H](/C(=C/[C@@H]3[C@@H]1C(=C)C(=O)O3)/C)O)C</smiles> is a sesquiterpene lactone that is a 3alpha-hydroxy epimer of heliangin. Isolated from Eupatorium kiirunense, it exhibits cytotoxicity against human oral epidermoid (KB), cervical epitheloid (Hela) and liver (hepa59T/VGH) carcinoma cells. It has a role as a metabolite and an antineoplastic agent. It is an enoate ester, an epoxide and a sesquiterpene lactone. It derives from a tiglic acid.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](Cc1ccccc1)NC2=O</smiles> is cyclo(L-Phe-L-Pro). It has the role of metabolite. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N(C(C(=O)O)=CCN(C1C(O[C@@H]2O[C@H](CN)[C@H](C2)O)[C@H]3O[C@@H](N4C(=O)NC(=O)C=C4)C[C@@H]3O)C)C</smiles> is Muraminomicin Z2. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC(C1=CC=C(C=C1)C2CCCC(=NO)C2)C(=O)O</smiles> is a monocarboxylic acid that is 2-phenylpropionic acid in which the phenyl group is substituted at the para position by a 3-(hydroxyimino)cyclohexyl group. It has a role as a non-steroidal anti-inflammatory drug. It is a monocarboxylic acid and a ketoxime. It derives from a hydratropic acid.
The molecule <smiles>O=C1OC=2C=3C(C(OC)=CC2C4=C1C=C(C=C)C=C4OC)=C(O)C=CC3C5OC(C(O)C(C5O)N(C(=O)C)C)C</smiles> is FE35A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O[C@H]2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)OC)OC(=O)C)O)O[C@H]3[C@H]([C@@H](O[C@H]([C@H]3O)C)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)OCCCCCN)O)OC(=O)C</smiles> is A tetrasaccharide derivative consisting of a beta-D-glucosyl residue glycosidically linked to a 5-aminopentyl group and which carries at O-3 a 2-O-acetyl-6-deoxy-3-O-methyl-alpha-L-talosyl-(1->3)-beta-D-glucosyl-(1->3)-2-O-acetyl-6-deoxy-alpha-L-talosyl trisaccharide unit. It is also related to or classified as glycoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)C)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is ergocornine in which a single bond replaces the double bond between positions 9 and 10. Its functional parent is ergocornine. It is also related to or classified as ergot alkaloid.
The molecule <smiles>O[C@@H]1[C@H](O[C@@H](O[C@@H]([C@@H]([C@H](C(=O)[O-])NC(=O)C)O)[C@H](O)CO)[C@@H]([C@H]1O)NC(=O)C)CO</smiles> is spontaneous hydrolysis product of CHEBI:143145. It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>O(C[C@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> is A 4-hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-D-xylonic acid. Major microspecies at pH 7.3. It is also related to or classified as 4-hydroxy monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=C(C=CC(=C3)F)F</smiles> is N-[(5R,6S,9S)-8-[(2,5-difluorophenyl)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(OC(C1)C3=CC=CC=C3)C(O)=C(O[C@H]4O[C@@H]([C@@H](O)[C@H](C4)NC(=O)[C@@H]([C@H](O)C)C)C)C=C2CO</smiles> is Actinoflavoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1=C2C=C(C=C(C2=CC=C1)C(=O)[O-])OC</smiles> is a naphthoate that is the conjugate base of 3-methoxy-5-methyl-1-naphthoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a bacterial metabolite. It is a conjugate base of a 3-methoxy-5-methyl-1-naphthoic acid.
The molecule <smiles>C1=CC(=CC(=C1)Cl)NC2=C3C=CN=CC3=C4C=CC(=CC4=N2)C(=O)O</smiles> is cX-4945 (Silmitasertib) is a potent and selective casein kinase 2 (CK2) inhibitor with IC50 value of 1 nM. It is ATP-competitive and can be taken orally. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCC/C=C/C(=O)[O-]</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#33, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)O)O</smiles> is a monocarboxylic acid that is propanoic acid in which one of the hydrogens at position 3 has been replaced by a 4-hydroxy-3-methoxyphenyl group. It has a role as a human xenobiotic metabolite, a plant metabolite, a mouse metabolite and an antioxidant. It is a monocarboxylic acid, a phenylpropanoid and a member of guaiacols. It derives from a propionic acid. It is a conjugate acid of a dihydroferulate.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched heptasaccharide derivative consisting of three sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end. The oligosaccharide of ganglioside GT1a. It is also related to or classified as alpha-Neup5Ac-(2->8)-alpha-Neup5Ac-(2->3)-beta-D-Galp-(1->3)-beta-D-GalpNAc-(1->4)-[alpha-Neup5Ac-(2->3)]-beta-D-Galp-(1->4)-D-Glcp . It is also related to or classified as heptasaccharide derivative.
The molecule <smiles>C(=CC(=O)[O-])C(=C(C(=O)[O-])Cl)Cl</smiles> is a dichloromuconate(2-) obtained by deprotonation of the carboxy groups of 2,3-dichloromuconic acid; major species at pH 7.3. It is a conjugate base of a 2,3-dichloromuconic acid.
The molecule <smiles>C1[C@@H]([C@H]([C@H]([C@@H]1O)/C=C/[C@H](CCCCC)O)C/C=C\CCCC(O)=O)O</smiles> is an isoprostane that is prostaglandin F2alpha having inverted stereochemistry at the 8-position. It has the role of bronchoconstrictor agent. It has the role of vasoconstrictor agent. It has the role of biomarker. Its functional parent is prostaglandin F2alpha. It is a conjugate acid of 8-epi-prostaglandin F2alpha(1-). It is also related to or classified as F2-isoprostane.
The molecule <smiles>[NH+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)OC)OC)C</smiles> is an ammonium ion derivative resulting from the protonation of the  amino group of (S)-codamine. The major species at pH 7.3. It is a conjugate acid of (S)-codamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC=C(C=C2)C=3C(=O)C=4C(OC3)=CC(O)=C(O)C4)CO</smiles> is 6-Hydroxydaidzein 4'-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>CN(C)Cc1c2ccccc2c(CN(C)C)c2ccccc12</smiles> is DND-192 dye. It has the role of fluorochrome. It is also related to or classified as anthracenes.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(O)=O)O[C@H]4[C@@H]([C@H]([C@@H](O[C@@H]4CO)OCCN)O)O)O)O)O)O</smiles> is A beta-D-glucoside that is the 2-aminoethyl glycoside of a tetrasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl and beta-D-glucosyl residues linked sequentially (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)C(=O)O</smiles> is a quinolinemonocarboxylic acid having the carboxy group at the 2-position. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate acid of a quinaldate.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3[N+](=O)[O-])O)OP(=O)(O1)O</smiles> is a 3',5'-cyclic purine nucleotide that is guanosine 3',5'-cyclic monophosphate in which the hydrogen at position 8 on the purine fragment has been replaced by a nitro group. It has a role as a Brassica napus metabolite, a signalling molecule, a biomarker and a human metabolite. It is a 3',5'-cyclic purine nucleotide and a C-nitro compound. It derives from a 3',5'-cyclic GMP. It is a conjugate acid of an 8-nitroguanosine 3',5'-cyclic monophosphate(1-).
The molecule <smiles>O=C1OC(CC=2C1=C(O)C3=C(O)C(C4=C(O)C5=C(O)C=6C(=O)OC(C)CC6C=C5C=C4OC)=C(OC)C=C3C2)C</smiles> is Tf-26Vx. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4R,7R,8R)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H](CO)[C@@H](O)[C@]1([H])O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@@H](CO)O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino oligosaccharide that is a branched octasaccharide derivative consisting of four sialyl residues, two galactose residues, one N-acetylglucosamine and a glucose residue at the reducing end. It is also related to or classified as amino oligosaccharide, oligosaccharide derivative.
The molecule <smiles>C1=CC(=C(C=C1C(=O)O)N)O</smiles> is a monohydroxybenzoic acid that is 4-hydroxybenzoic acid carrying an additional amino substitutent at position 3. It is an aminobenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-amino-4-hydroxybenzoate.
The molecule <smiles>CCCCC[C@H](O)[C@@H](O)\C=C\[C@@H](O)CCCCCCCC(O)=O</smiles> is A trihydroxyoctadecenoic acid with hydroxy groups at positions C-9, -12, and 13, and an E (cis) double bond at position 10. It has the role of adjuvant. It has the role of anti-inflammatory agent. Its functional parent is 13(S)-HPODE. It is also related to or classified as TriHOME.
The molecule <smiles>O(C(=O)CCCCCCC\C=C\CCCCCCCC)CC</smiles> is 9-Octadecenoic acid, ethyl ester. It is also related to or classified as fatty acid ester .
The molecule <smiles>O([C@H]1[C@@H](O)[C@H](O)[C@H](OC1O)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 mannotriose that is D-mannopyranose in which the hydroxy groups at positions 2 and 6 have each been converted into the corresponding alpha-D-mannopyranoside. Its functional parent is alpha-D-Manp-(1->6)-D-Manp. Its functional parent is alpha-D-Manp-(1->2)-D-Manp. It is also related to or classified as mannotriose.
The molecule <smiles>C1CN(CCC1O)CCCN2C3=CC=CC=C3SC4=C2C=C(C=C4)C#N</smiles> is a member of the class of phenothiazines that is 10H-phenothiazine substituted by a 3-(4-hydroxypiperidin-1-yl)propyl group at the nitrogen atom and a carbonitrile group at position 2. Periciazine is a first generation antipsychotic. It has a role as a sedative, an adrenergic antagonist and a first generation antipsychotic. It is a nitrile, a member of phenothiazines and a hydroxypiperidine. It derives from a hydride of a 10H-phenothiazine.
The molecule <smiles>O1C(C(O)C(O)C1OCC2OC(OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(OC)=C(O)C=C5)C(O)C(O)C2O)C(O)C</smiles> is Isorhamnetin 3-O-[b-L-rhamnofuranosyl-(1->6)-D-glucopyranoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC(Cc1ccccc1)C(O)=O</smiles> is an aromatic amino acid that is alanine in which one of the methyl hydrogens is substituted by a phenyl group. It has the role of Daphnia magna metabolite. It is a conjugate acid of phenylalaninate. It is also related to or classified as alpha-amino acid . It is also related to or classified as aromatic amino acid.
The molecule <smiles>C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@H]3CO)C(=O)C5=CN=CC=C5</smiles> is (6S,7R,8R)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(3-pyridinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@H](O[C@@H]1CO)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O)O)O</smiles> is an alpha-D-galactoside that is the 2-aminoethyl glycoside of a disaccharide consisting of alpha-D-glucosyl and alpha-D-galactosyl residues linked (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Ca+2].OC(C(CO)(C)C)C(=O)NCCC([O-])=O.OC(C(CO)(C)C)C(=O)NCCC([O-])=O</smiles> is Calcium DL-pantothenate. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>Cl/C=C/C#CCCCC(NC(=O)C)C(C(=O)OC)CCCCCC(Cl)Cl</smiles> is Taveuniamide A. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CC2=C(C(=CC(=C2C(=N1)C)OC)OC)C3=C(C4=C(C=CC=C4OC)C=C3C)O</smiles> is an isoquinoline alkaloid that is (3S)-6,8-dimethoxy-1,3-dimethyl-3,4-dihydroisoquinoline substituted by a 1-hydroxy-8-methoxy-3-methylnaphthalen-2-yl group at position 5. It is isolated from the leaves of Ancistrocladus tanzaniensis and exhibits antiplasmodial, antileishmanial and antitrypanocidal activities. It has a role as a metabolite, an antiplasmodial drug, a trypanocidal drug and an antileishmanial agent. It is an isoquinoline alkaloid, a member of naphthols, a methoxynaphthalene, an aromatic ether, a member of methylnaphthalenes, a biaryl and a member of isoquinolines.
The molecule <smiles>S(CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)C(CCCCCCCCCCCCCCCCCO[C@H]4[C@@H](C[C@H]([C@@H](O4)C)O)O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#32. Its functional parent is oscr#32. It is a conjugate acid of oscr#32-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>Oc1ccc2c(O[C@H]3c4ccc(O)cc4OC[C@@]23O)c1</smiles> is A member of the class of pterocarpans carrying three hydroxy substituents at positions 3, 6a and 9. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of plant metabolite. It has the role of phytoestrogen. It is also related to or classified as pterocarpans .