mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CC=C(C2=C1N[C@]3([C@@H](C=CCC3=N2)C(=O)O)[H])C(=O)O</smiles> is A member of the class of phenazines that is 1,4,10,10a-tetrahydrophenazine substituted at positions 1 and 6 by carboxy groups (the 1R,10aS-diastereomer). It has the role of bacterial metabolite. It is a conjugate acid of (1R,10aS)-1,4,10,10a-tetrahydrophenazine-1,6-dicarboxylate. It is also related to or classified as amino dicarboxylic acid, phenazines.
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)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,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-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)CCCCCCCC=C</smiles> is A decenoic acid having the double bond at position 9. It has the role of metabolite. It is a conjugate acid of dec-9-enoate. It is also related to or classified as decenoic acid.
The molecule <smiles>Cl.Cl.COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is the dihydrochloride salt of dilazep. It inhibits adenosine uptake, ischemic damage, platelet aggregation, and membrane transport of nucleosides. It has the role of vasodilator agent. It has the role of platelet aggregation inhibitor. It has the role of cardioprotective agent. It is also related to or classified as hydrochloride.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\C/C=C\[C@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC([C@H]([C@H]8O)O)(C)C)C)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O</smiles> is a triterpenoid saponin that is composed of soyasapogenol A having an alpha-L-rhamnopyranosyl-(1->2)-beta-D-galactopyranosyl-(1->2)-beta-D-glucopyranosiduronic acid moiety attached at the 3-position via a glycosidic linkage. It is a pentacyclic triterpenoid, a triterpenoid saponin, a trisaccharide derivative and a carbohydrate acid derivative. It derives from a soyasapogenol A.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#18. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)NC=O</smiles> is a N-acyl-L-glutamic acid and a N-formyl amino acid. It has a role as a mouse metabolite. It is a conjugate acid of a N-formyl-L-glutamate(2-).
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1O)CO)O)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O</smiles> is an amino disaccharide composed of D-galactose and 2-acetamido-2-deoxy-alpha-D-glucopyranosyl residues in (alpha-1->3) linkage. It is an amino disaccharide, a glucosamine oligosaccharide and a glycosylglucose derivative. It derives from a N-acetyl-alpha-D-glucosamine and an alpha-D-galactose.
The molecule <smiles>C1COCCN1C2=CC(=O)C3=C(O2)C(=CC=C3)C4=CC=CC=C4</smiles> is a chromone substituted with a phenyl group at position 8 and a morpholine group at position 2. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor and an autophagy inhibitor. It is a member of chromones, a member of morpholines and an organochlorine compound.
The molecule <smiles>CC[C@@H]1\C=C(C)\C[C@H](C)C[C@H](OC)[C@H]2O[C@](O)([C@H](C)C[C@@H]2OC)C(=O)C(=O)N2CCCC[C@H]2C(=O)O[C@@H]([C@H](C)[C@@H](O)CC1=O)C(\C)=C\[C@@H]1CC[C@@H](O)[C@@H](C1)OC</smiles> is A macrolide that is produced by the fermentation of Streptomyces hygroscopicus and exhibits strong immunosuppressant properties. It has the role of immunosuppressive agent. It has the role of antifungal agent. It has the role of bacterial metabolite. It is also related to or classified as macrolide . 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 lactol .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3OC(=CC(=O)C3=C2)C4=CC=C(OC)C=C4)CO[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Dicliripariside C. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C\C=C/C=C/[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14S- and 21R-positions. It has the role of angiogenesis inhibitor. It has the role of apoptosis inhibitor. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoate. It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC1OC1CCCC(O)=O</smiles> is an EET obtained by formal epoxidation of the 5,6-double bond of arachidonic acid. It has the role of mouse metabolite. It is a conjugate acid of 5,6-EET(1-). It is also related to or classified as EET.
The molecule <smiles>NCCCC(=O)C([O-])=O</smiles> is 5-amino-2-oxopentanoate. Its functional parent is valerate. It is also related to or classified as 2-oxo monocarboxylic acid anion .
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. 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](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#16-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1=CC(=C(C(=C1C=O)O)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)O</smiles> is an ilicicolin that is 2,4-dihydroxy-6-methyl-benzaldehyde which is substituted at position 3 by a (2E,6E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group. It is an ilicicolin, a member of benzaldehydes and a member of resorcinols.
The molecule <smiles>C[C@H](C1=CC(=CC(=C1)C(F)(F)F)C(F)(F)F)O[C@@H]2[C@@H](N(CCO2)CC3=NN(C(=O)N3)P(=O)([O-])[O-])C4=CC=C(C=C4)F</smiles> is an organic phosphoramidate anion obtained by deprotonation of the two phosphoramide OH groups of fosaprepitant. It is a conjugate base of a fosaprepitant.
The molecule <smiles>C/C(=C\\C=C\\C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])O)C)C)\\C)/C=C/C(C(C)(C)O)OC.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid D. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate D(1-).
The molecule <smiles>CCCCCCCCCC[N+](C)(C)C</smiles> is A quarternary ammonium cation having one decyl and three methyl substituents around the central nitrogen. It is also related to or classified as quaternary ammonium ion .
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCO</smiles> is an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxylic acid group of 5-hydroxypentanoic acid. Its functional parent is pentanoyl-CoA. Its functional parent is 5-hydroxypentanoic acid. It is a conjugate acid of 5-hydroxypentanoyl-CoA(4-). It is also related to or classified as hydroxyacyl-CoA.
The molecule <smiles>OC[C@@H](O)COP([O-])([O-])=O</smiles> is an organophosphate oxoanion that is the dianion of sn-glycerol 3-phosphate arising from deprotonation of both phosphate OH groups. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Oc1cccc2C(=O)C=CC(=O)c12</smiles> is A hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogen at position 5 has been replaced by a hydroxy group. A plant-derived 1,4-naphthoquinone with confirmed antibacterial and antitumor activities. It has the role of geroprotector. It has the role of herbicide. It has the role of reactive oxygen species generator. It is also related to or classified as hydroxy-1,4-naphthoquinone.
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</smiles> is 1-[(4S,7S,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]-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>O[C@H]1[C@H](O)[C@@H](COP([O-])([O-])=O)OC(=O)[C@@H]1O</smiles> is dianion of 6-O-phosphono-D-glucono-1,5-lactone arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\C=C\[C@H](C/C=C\C/C=C\[C@@H](C)O)O</smiles> is A dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxydocosahexaenoate.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(4R,7R,8R)-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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S([C@@]12N(O[C@@]3([C@@H]1O)C(=O)CCCC3)C(=O)[C@@]4(OC=5C=CC=CC5[C@@H]4SC)N(C2=O)C)C</smiles> is Botryosulfuranol B. 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]1O[C@@H](OCCCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCC=CCC=CCC=CCC=CCCCCCC(=O)O</smiles> is a docosatetraenoic acid in which the four double bonds are located at positions 7, 10, 13 and 16 (geometry unspecified). It has a role as a mouse metabolite.
The molecule <smiles>C[C@@]12CCC[C@@]([C@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])(C)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A53. It is a dicarboxylic acid dianion and a gibberellin carboxylic acid anion. It is a conjugate base of a gibberellin A53.
The molecule <smiles>CC(C)(C)C(=O)[O-]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxy group of pivalic acid. It is a conjugate base of a pivalic acid.
The molecule <smiles>CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A member of the class of benzamides that is benzamide substituted by a hydroxy group at position 2 and by a 1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl group at position 5. It is also related to or classified as primary carboxamide .  It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as benzenes, secondary amino compound, salicylamides, benzamides.
The molecule <smiles>C=1NC(=C(CC(=O)O)N1)O</smiles> is A hydroxyimidazole that is 5-hydroxyimidazole in which the hydrogen at position 4 is replaced by a carboxymethyl group. It is a conjugate acid of 5-hydroxyimidazole-4-acetate. It is also related to or classified as hydroxyimidazole.
The molecule <smiles>[H][C@]12[C@@H](CCN1C(=O)C1=COC(CC(=O)C[C@H](O)\C=C(/C)\C=C\CNC(=O)\C=C\[C@@H](C)[C@H](OC2=O)C(C)C)=N1)S(=O)(=O)CCN(CC)CC</smiles> is A macrolide that is pristinamycin IIA in which the double bond between positions 26 and 26a of the pyrroline ring has been reduced and position 26R carries a [2-(diethylamino)ethyl]sulfonyl group. It is a semi-synthetic streptogramin antibiotic and often used as a mixture with quinupristin for the treatment of vancomycin-resistant Enterococcus faecium. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. Its functional parent is pristinamycin IIA. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide .  It is also related to or classified as secondary alcohol . It is also related to or classified as sulfone .    It is also related to or classified as enamide . It is also related to or classified as macrolide . It is also related to or classified as carboxylic ester . It is also related to or classified as macrolide antibiotic, cyclic ketone, 1,3-oxazoles, tertiary amino compound.
The molecule <smiles>N1C=NC2=C(C1=O)N=CN2[C@H]3[C@@H](C[C@H](O3)CO)O</smiles> is A purine 3'-deoxyribonucleoside that is inosine in which the hydroxy group at position 3' is replaced by a hydrogen. It is also related to or classified as purine nucleoside.
The molecule <smiles>C(=C/[C@H](C/C=C\CCCCC)O)\C=C/C=C/[C@H](CCCC(=O)[O-])OO</smiles> is (5S)-hydroperoxy-(12S)-hydroxy-(6E,8Z,10E,14Z)-icosatetraenoate(1-). Its functional parent is 12(S)-HETE(1-). It is also related to or classified as HETE anion, HPETE anion.
The molecule <smiles>C=12C(NC=NC1NN=N2)=O</smiles> is A triazolopyrimidine that consists of 1,4-dihydro-7H-[1,2,3]triazolo[4,5-d]pyrimidine bearing an oxo substituent at position 7. It has the role of EC 2.4.2.8 (hypoxanthine phosphoribosyltransferase) inhibitor. It has the role of antimalarial. It is also related to or classified as triazolopyrimidines, nucleobase analogue.
The molecule <smiles>COC(=O)C(N)Cc1ccc2nc(ccc2c1)-c1c(Cl)cccc1Cl</smiles> is an alpha-amino acid ester that is methyl alaninate substituted by a 2-(2,6-dichlorophenyl)quinolin-6-yl group at position 3. It is also related to or classified as dichlorobenzene . It is also related to or classified as methyl ester .  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as quinolines, primary amino compound, non-proteinogenic amino acid derivative.
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCCCC[C@@H](O)CC([O-])=O)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#16. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)O</smiles> is a dipeptide formed from two L-proline residues. It has a role as a Mycoplasma genitalium metabolite and a human urinary metabolite. It derives from a L-proline.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=O)OC</smiles> is a fatty acid methyl ester resulting from the formal condensation of the carboxy group of (11Z,14Z)-icosadienoic acid with methanol. It has a role as an animal metabolite. It is a fatty acid methyl ester and a polyunsaturated fatty ester. It derives from an (11Z,14Z)-icosadienoic acid.
The molecule <smiles>C1=C(C2=C(C(=O)C(=O)C3=C2NC(=C3)C(=O)[O-])N=C1C(=O)[O-])C(=O)[O-]</smiles> is trianionic form of pyrroloquinoline quinone arising from deprotonation of the three carboxy groups. It has a role as a cofactor. It is a conjugate base of a pyrroloquinoline quinone.
The molecule <smiles>CC(C)(C)[C@H]1CC[C@]2(CC(C)(CCO)OO2)CC1</smiles> is an oxaspiro compound that is 1,2-dioxaspiro[4.5]decane substituted by methyl, 2-hydroxyethyl and tert-butyl groups at positions 3, 3 and 8, respectivey (the 5s,8s-stereoisomer). It induces ferroptosis in cancer cells by indirectly inhibiting glutathione peroxidase 4 (GPX4) enzymatic function and directly oxidizes iron leading to widespread lipid peroxidation. It has the role of ferroptosis inducer. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as organic peroxide, organic heterobicyclic compound, oxaspiro compound.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C[C@@H](CC(=O)[O-])O)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-hydroxy-5-oxohexanoate .
The molecule <smiles>O([C@@H]1[C@@H](O)[C@H](O)[C@H](O[C@@H]1O)CO)[C@@H]2O[C@H]([C@@H](O)[C@@H](O)[C@@H]2O)C</smiles> is an alpha-L-Fucp-(1->2)-D-Glcp in which the carbon bearing the anomeric hydroxy group has alpha configuration. Its functional parent is alpha-D-glucose. Its functional parent is alpha-L-fucose. It is also related to or classified as alpha-L-Fucp-(1->2)-D-Glcp .
The molecule <smiles>C(=CCCCCCCCC(O)=O)C=CC(CCCCC)=O</smiles> is an oxooctadecadienoic acid that is 9,11-octadecadienoic acid in which the oxo group is located at position 13. It is also related to or classified as enone . It is also related to or classified as oxooctadecadienoic acid.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4S,7R,8S)-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-methylbenzenesulfonamide. 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](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP([O-])([O-])=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is conjugate base of bhos#14-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=C(NC(=C1)O)C(=O)O</smiles> is a pyrrolecarboxylic acid having the carboxy group at the 2-position as well as a hydroxy group at the 5-position. It is a conjugate acid of a 5-hydroxypyrrole-2-carboxylate.
The molecule <smiles>C[C@@H](CO)NC(=O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of N-(gamma-L-glutamyl)-L-alaninol; major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a N-(gamma-L-glutamyl)-L-alaninol.
The molecule <smiles>CCC/C=C/C=C/C1C[C@H]([C@H](C(=O)[C@H]1C=O)O)O</smiles> is an antibiotic produced by Penicillium frequentans Westling. It has a role as a Penicillium metabolite. It is a carbocyclic antibiotic and a hydroxycyclohexanone.
The molecule <smiles>C[NH+]1CCc2ccccc2C1Cc1ccccc1</smiles> is conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline arising from protonation of the tertiary amino group. It is a conjugate acid of 1-benzyl-2-methyl-1,2,3,4-tetrahydroisoquinoline. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-chloro-N-[(3S,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)C[C@H](NC(=O)CCC(O)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1ccc2c(C)cc(=O)oc2c1</smiles> is A tetrapeptide compound with a succinyl group at the N-terminal and a 7-amino-4-methylcoumarin group at the C-terminal. It has the role of fluorochrome. It is also related to or classified as tetrapeptide . It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>O(C1C(O)[C@H](O)C(O[C@H]1OC2=C(OC3=C(C2=O)C(O)=CC(O)=C3OC)C4=CC=C(O)C=C4)CO)[C@@H]5OC([C@@H](O)C(O)[C@H]5O)CO</smiles> is Sexangularetin 3-sophoroside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C=C\[C@@H](C/C=C\C/C=C\CCO)O</smiles> is A dihydroxydocosahexaenoic acid that is (4Z,7Z,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 14R- and 22-positions. It has the role of anti-inflammatory agent. It has the role of human xenobiotic metabolite. It is a conjugate acid of (4Z,7Z,10Z,12E,14R,16Z,19Z)-14,22-dihydroxydocosahexaenoate. It is also related to or classified as secondary allylic alcohol .  It is also related to or classified as omega-hydroxy-long-chain fatty acid . It is also related to or classified as dihydroxydocosahexaenoic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-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]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H](CCC1=CC=CC=C1)NC[C@@H](O)C1=CC(C(N)=O)=C(O)C=C1</smiles> is A 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide that has 1S,2S-configuration. It is also related to or classified as 2-hydroxy-5-{1-hydroxy-2-[(4-phenylbutan-2-yl)amino]ethyl}benzamide .
The molecule <smiles>C[C@@H]1O[C@@H](OCCCCC[C@@H](O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2OP(O)(O)=O)N3C=NC4=C(N)N=CN=C34)[C@H](O)C[C@H]1O</smiles> is coA ester of bhos#14. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@@H]1[C@H](CC[C@]2([C@H]1CC=C3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C)C)O</smiles> is a 3beta-hydroxy steroid. It has a role as a mouse metabolite. It derives from a hydride of a stigmastane.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC/C=C(\\C)/C=C/C=C(\\C)/C=C/C1=C(CCCC1(C)C)C</smiles> is a fatty acid ester formed between linoleic acid and all-trans-retinol. It derives from an all-trans-retinol and a linoleic acid.
The molecule <smiles>CC[C@@H](C(=O)NCC(=O)[O-])NC(=O)CCC(=O)C(=O)[O-]</smiles> is a dicarboxylic acid dianion resulting from the deprotonation of both of the carboxy groups of N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine. The major species at pH 7.3. It is a conjugate base of a N-(4-carboxy-4-oxobutanoyl)-L-ethylglycylglycine.
The molecule <smiles>CCC1=C(C)C(=O)NC1Cc1[nH]c(Cc2[nH]c(CC3NC(=O)C(CC)=C3C)c(C)c2CCC(O)=O)c(CCC(O)=O)c1C</smiles> is A member of the class of bilanes that is a colourless product formed in the intestine by the reduction of bilirubin. It has the role of human metabolite. It is a conjugate acid of urobilinogen(2-). It is also related to or classified as bilanes.
The molecule <smiles>S=c1[nH]cnc2nc[nH]c12</smiles> is A member of the class of purines that is 6,7-dihydro-1H-purine carrying a thione group at position 6. An adenine analogue, it is used in the treatment of acute lymphocytic leukemia (ALL), chronic myeloid leukemia (CML), Crohn's disease, and ulcerative colitis. It has the role of anticoronaviral agent. It has the role of antimetabolite. It has the role of antineoplastic agent. It is also related to or classified as purines.