mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a very long-chain fatty acid anion that is the conjugate base of gondoic acid, formed by deprotonation of the carboxylic acid group. It has a role as a plant metabolite and a human metabolite. It is an unsaturated fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and an icosenoate. It is a conjugate base of an (11Z)-icos-11-enoic 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(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-[4-(trifluoromethyl)anilino]methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(CC/C=C\\C=C\\C(=O)O)O</smiles> is a polyunsaturated fatty acid that is deca-2,4-dienoic acid substituted by a hydroxy group at position 8 (the 2E,4Z stereoisomer). It is a medium-chain fatty acid, a straight-chain fatty acid, an alpha,beta-unsaturated monocarboxylic acid and a hydroxy polyunsaturated fatty acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(4S,7S,8R)-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]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@]([C@]1(CCC(C)(C=C)O)O)(CCCC2(C)C)C</smiles> is a labdane diterpenoid resulting from the formal allylic rearrangement of the allylic hydroxy group of peregrinol. It has a role as a plant metabolite. It is a labdane diterpenoid, a tertiary allylic alcohol and a carbobicyclic compound.
The molecule <smiles>C[C@H]1CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C</smiles> is LSM-11747. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)NCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a bile acid taurine conjugate of deoxycholic acid. It has a role as a human metabolite. It derives from a deoxycholic acid. It is a conjugate acid of a taurodeoxycholate.
The molecule <smiles>C1=CC=[N+](C=C1)[O-]</smiles> is the pyridine N-oxide derived from the parent pyridine. It is a drug metabolite of the antihypertensive agent pinacidil. It has a role as a drug metabolite.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H](C(O2)O)O)O)O)O)O)O)O</smiles> is a glycosylglucose consisting of galactose and glucose units linked through a 1-6 glycosidic linkage. It has a role as an Escherichia coli metabolite.
The molecule <smiles>[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].O.O.O.O.O.O.[Co+2]</smiles> is a hydrate that is the hexahydrate form of cobalt dinitrate. It is a hydrate, a cobalt salt and an inorganic nitrate salt. It contains a cobalt dinitrate.
The molecule <smiles>C1=CC(=CC=C1C[C@H]2C(=O)N[C@H](C(=O)N2)CC3=CC=C(C=C3)O)O</smiles> is a cyclo(tyrosyl-tyrosyl) in which both stereocentres have L-configuration. Synthesized by Mycobacterium tuberculosis. It has a role as a metabolite.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C2=CC3=C(C(=C(N3)C=C4C(=C(C(=N4)C=C5C(=C(C(=N5)C=C1N2)C)CCC(=O)O)C)CCC(=O)O)C)CCC(=O)O)CCC(=O)O</smiles> is a coproporphyrin. It has a role as a human metabolite. It is a conjugate acid of a coproporphyrin III(4-).
The molecule <smiles>CC(=O)[C@@]1(CC[C@]2([C@@]1([C@@H](C[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CC=CC=C5)C)O)O</smiles> is a 20-oxo steroid that is 17alpha-pregn-5-en-20-one substituted by a benzoyloxy group at position 12 and hydroxy groups at positions 3, 14 and 17 (the 3beta,12beta,14beta stereoisomer). It is isolated from the roots of Calotropis gigantea and displays inhibitory effects towards chronic myelogenous leukemia K562 and human gastric cancer SGC-7901 cell lines. It has a role as a metabolite and an antineoplastic agent. It is a 17beta-hydroxy steroid, a 20-oxo steroid, a 14beta-hydroxy steroid, a benzoate ester, a 3beta-hydroxy-Delta(5)-steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>C/C=C(\\C)/C(=O)OC(CC(=O)[O-])C[N+](C)(C)C</smiles> is an O-acylcarnitine compound having trans-2-methyl-2-butenoyl (tiglyl) as the acyl substituent. It has a role as a human metabolite. It derives from a tiglic acid. It is a tautomer of a 2-ethylacryloylcarnitine.
The molecule <smiles>OC(=O)c1cc(=O)[nH]c(=O)[nH]1</smiles> is A pyrimidinemonocarboxylic acid that is uracil bearing a carboxy substituent at position C-6. It has the role of metabolite. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is uracil. It is a conjugate acid of orotate. It is also related to or classified as pyrimidinemonocarboxylic acid.
The molecule <smiles>c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1</smiles> is A polyatomic cation consisting of four phenyl groups attached to a central phosphonium. It is also related to or classified as phosphorus molecular entity, heteroorganic entity, polyatomic cation.
The molecule <smiles>CC(C)C1=C(C(=CC=C1)C(C)C)O</smiles> is a phenol resulting from the formal substitution of the hydrogen at the 2 position of 1,3-diisopropylbenzene by a hydroxy group. It has a role as an intravenous anaesthetic, a sedative, a radical scavenger, an antiemetic and an anticonvulsant.
The molecule <smiles>OC[C@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O</smiles> is A glycosylgalactose consisting of beta-D-galactose having an beta-D-glucosyl residue attached at the 2-position. It is also related to or classified as glycosylgalactose.
The molecule <smiles>C[C@]12CCCC([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@]4([C@H]3C[C@@H](C5=CC(=O)O[C@@H]54)O)C)O)C)(C)C</smiles> is a scalarane sesterterpenoid isolated from the marine sponge Hyrtios erectus that exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a gamma-lactone, a secondary alcohol, an organic heteropentacyclic compound and a scalarane sesterterpenoid.
The molecule <smiles>OCCN1CCN(CC\C=C2\c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is the (Z)-isomer of clopenthixol. It has the role of alpha-adrenergic antagonist. It has the role of H1-receptor antagonist. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It is also related to or classified as clopenthixol .
The molecule <smiles>CCOP(O)(=S)OCC</smiles> is an organic thiophosphate that is the diethyl ester of phosphorothioic O,O,O-acid. It has the role of mouse metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of O,O-diethyl thiophosphate. It is also related to or classified as organic thiophosphate.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(C)=O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3CO)O)NC(C)=O)O</smiles> is A linear amino trisaccharide consisting of an N-acetyl-beta-D-glucosamine residue linked (1->6) to a beta-D-galactose residue which is itself linked (1->4) to another N-acetyl-beta-D-glucosamine residue at the reducing end. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino trisaccharide.
The molecule <smiles>C1C[NH+](CCC1(C2=CC=CC=C2)C(=O)O)CCC(C#N)(C3=CC=CC=C3)C4=CC=CC=C4.[Cl-]</smiles> is the hydrochloride salt of difenoxin. It has similar actions and uses to diphenoxylate hydrochloride, being administered for the symptomatic treatment of acute and chronic diarrhoea. In an attempt to discourage abuse (at high doses, difenoxin acts like morphine), preparations usually contain subclinical amounts of atropine sulfate. It has a role as an antidiarrhoeal drug. It contains a difenoxin.
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(5R,6R,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=CC2=C1OC3=C(C2=O)C(=C(C(=C3)O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is a C-glycosyl compound that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 3 and 6, a methoxy group at position 5 and a beta-D-glucopyranosyl residue at position 1 via a C-glycosyl linkage. It has a role as a plant metabolite. It is a member of xanthones, a C-glycosyl compound, a polyphenol and an aromatic ether.
The molecule <smiles>C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)C)C)C)NC1</smiles> is a steroid alkaloid that consists of tomatine which has undergone formal dehydrogenation across positions 5 and 6. Found in tomatoes. It has a role as a plant metabolite, an antifungal agent and a phytotoxin. It is a glycoside, a steroid alkaloid, a tetrasaccharide derivative and an alkaloid antibiotic. It derives from a tomatine.
The molecule <smiles>[H][N+]([H])(CC[N+]([H])([H])Cc1ccccc1)Cc1ccccc1</smiles> is benzathine(2+). It is a conjugate acid of benzathine(1+). It is also related to or classified as ammonium ion derivative.
The molecule <smiles>CP(=O)(CC[C@H](C(=O)O)O)O</smiles> is a butyric acid derivative having an (R)-hydroxy sbustituent at the 2-position and a hydroxymethylphosphinyl moiety at the 4-position. It derives from a butyric acid. It is a conjugate acid of a (R)-2-hydroxy-4-(hydroxymethylphosphinyl)butyrate.
The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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(=CN2)C[C@@H](C(=O)O)NC(=O)CC[C@@H](C(=O)O)N</smiles> is a glutamyl-L-amino acid obtained by formal condensation of the gamma-carboxy group of glutamic acid with the amino group of tryptophan. It is a conjugate acid of a gamma-Glu-Trp(1-).
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(pyridin-4-yl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]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]benzamide. 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(=O)OI2O</smiles> is a benziodoxole compound having a hydroxy substituent at the 1-position and an oxo substituent at the 3-position. It is a tautomer of an ortho-iodosylbenzoic acid.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a UDP-sugar having D-galactose as the sugar component. It has a role as a human metabolite. It is a conjugate acid of an UDP-D-galactose(2-).
The molecule <smiles>O(C(=O)CCCCCC=CCC=CCC=CCC)C</smiles> is Methyl 7,10,13-hexadecatrienoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CN1C2=CC=CC=C2C(NCCCCCCC(O)=O)C2=C(C=C(Cl)C=C2)S1(=O)=O</smiles> is the S-enantiomer of tianeptine. It is also related to or classified as 7-[(3-chloro-6-methyl-5,5-dioxido-6,11-dihydrodibenzo[c,f][1,2]thiazepin-11-yl)amino]heptanoic acid .
The molecule <smiles>COc1cc(O)c2c(c1)oc(=O)c1c3cc(O)c(O)cc3oc21</smiles> is A member of the class of coumestans that is coumestan with hydroxy substituents as positions 1, 8 and 9 and a methoxy substituent at position 3. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It has the role of hepatoprotective agent. It has the role of apoptosis inducer. Its functional parent is coumestan. It is also related to or classified as delta-lactone .   It is also related to or classified as coumestans . It is also related to or classified as polyphenol, aromatic ether.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CO)N</smiles> is a tripeptide formed from L-serine, L-tryptophan and L-lysine residues joined in sequence by peptide linkages. It derives from a L-serine, a L-tryptophan and a L-lysine.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C2=CC=C(C=C2)C(F)(F)F)NC(=O)[C@H](CC(=O)O)NC(=O)C</smiles> is a mimotope of the pyruvate dehydrogenase E2 component (PDC-E2) comprising a 4-(trifluoromethyl)benzoyl group linked to the lipoated PDC-E2 core dodecapeptide (DKATIGFEVQEE) at N-6 of lysine. It has a role as a mimotope. It is a polypeptide and a lipopeptide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@H](CO2)C)C(=O)C3=CC=CC=N3)C)OC)C</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyridinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. 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)O</smiles> is a tertiary alcohol that is 3-methylbut-1-ene carrying a hydroxy substituent at position 3. It has a role as a fragrance, a pheromone, a plant metabolite and an animal metabolite. It is a tertiary alcohol and an olefinic compound. It derives from a hydride of a 3-methylbut-1-ene.
The molecule <smiles>[H][C@@]12C=C(CO)C[C@]3(O)C(=O)C(C)=C[C@@]3([H])[C@@]1(O)[C@H](C)[C@@H](OC(=O)CCC)[C@]1(OC(=O)CCC)[C@@]2([H])C1(C)C</smiles> is phorbol 12,13-dibutanoate. It is also related to or classified as tertiary alpha-hydroxy ketone .  It is also related to or classified as butyrate ester . It is also related to or classified as phorbol ester.
The molecule <smiles>COCC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CC=CC=N3)C4=CC=CC=C4)CO</smiles> is 1-[(2S,3S)-2-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]-2-(2-pyridinyl)ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])COC(=O)[C@@]4([H])C[C@H](O)[C@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@H](C)C(C)C</smiles> is 24-epi-brassinolide.  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 2alpha-hydroxy steroid, 22-hydroxy steroid, 23-hydroxy steroid.
The molecule <smiles>C(=O)(C(C(C(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O</smiles> is a fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets. It has a role as an environmental contaminant. It derives from a dodecanoic acid.
The molecule <smiles>[O-]S(=O)(=O)[O-].[Zn+2]</smiles> is a metal sulfate compound having zinc(2+) as the counterion. It has a role as a fertilizer. It is a metal sulfate and a zinc molecular entity. It contains a zinc(2+).
The molecule <smiles>S1[C@@]23N(C(=O)[C@]4(SC)C[C@@H]5[C@H](N4C2=O)[C@@H](O)[C@@H](OC)CC5=O)[C@@H]6[C@H]([C@@H]1CC(=O)[C@@H]6C3)O</smiles> is Amphiepicoccin F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(NCCC1=CC(OC)=C(OC)C=C1)CCC2=CC(O)=C(OC)C=C2</smiles> is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(3-hydroxy-4-methoxyphenyl)propanimidic acid. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.C1=CC=C(C=C1)C2=CC(=NC=C2)C3=NC=CC(=C3)C4=CC=CC=C4.[Cl-].[Cl-].[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) chloride bound to three 4,4'-diphenyl-2,2'-bipyridine units. It has a role as a fluorochrome. It is a ruthenium coordination entity and an organic chloride salt. It contains a tris(4,4'-diphenyl-2,2'-bipyridine)ruthenium(II).
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)[S-])[S-])O)O)N=C(NC2=O)N.[Mo+4]</smiles> is an organophosphate oxoanion arising from deprotonation of the four diphosphate OH groups of bis(molybdopterin guanine dinucleotide)molybdenum. It is a conjugate base of a bis(molybdopterin guanine dinucleotide)molybdenum.
The molecule <smiles>SCCCS</smiles> is A dithiol that is propane substituted by thiol groups at positions 1 ans 3. It is also related to or classified as dithiol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CNC(=O)C2=CC=CC=C2)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having a 6-deoxy-6-benzamido-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It derives from a phytosphingosine.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-glucopyranose in which the hydroxy groups at positions 2 and 3 have been glycosylated by beta-D-glucopyranosyl and beta-D-galactopyranosyl groups, respectively. It derives from a beta-D-Galp-(1->3)-beta-D-Glcp.
The molecule <smiles>[C@H]1(O)C(O)O[C@H](C=O)[C@H]([C@@H]1O)O</smiles> is 6-dehydro-D-glucose. Its functional parent is D-glucopyranose. It is also related to or classified as D-aldohexose.
The molecule <smiles>COC1=CC=CC=C1C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)C(=O)C5CCC5</smiles> is cyclobutyl-[(8R,9S,10R)-10-(hydroxymethyl)-9-[4-[2-(2-methoxyphenyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC2=C(C=CN=C2C=C1OC)OC3=CC=C(C=C3)NC(=O)C4(CC4)C(=O)NC5=CC=C(C=C5)F</smiles> is a dicarboxylic acid diamide that is N-phenyl-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide in which the hydrogen at position 4 on the phenyl ring is substituted by a (6,7-dimethoxyquinolin-4-yl)oxy group. A multi-tyrosine kinase inhibitor, used (as its malate salt) for the treatment of progressive, metastatic, medullary thyroid cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinolines, an organofluorine compound, an aromatic ether and a dicarboxylic acid diamide.
The molecule <smiles>COCCCC\C(=N/OCCN)C1=CC=C(C=C1)C(F)(F)F</smiles> is an oxime O-ether that is benzene substituted by a (1E)-N-(2-aminoethoxy)-5-methoxypentanimidoyl group at position 1 and a trifluoromethyl group at position 4. It is a selective serotonin reuptake inhibitor that is used for the treatment of obsessive-compulsive disorder. It has the role of antidepressant. It has the role of anxiolytic drug. It has the role of serotonin uptake inhibitor. Its functional parent is (trifluoromethyl)benzene. It is also related to or classified as 5-methoxyvalerophenone O-(2-aminoethyl)oxime, (trifluoromethyl)benzenes.
The molecule <smiles>CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O</smiles> is a propanolamine that is 3-aminopropane-1,2-diol in which the hydrogen of the primary hydoxy is substituted by a 4-[2-(cyclopropylmethoxy)ethyl]phenyl group and one of the hydrogens attached to the amino group is substituted by isopropyl. It is a selective beta1-receptor blocker and is used in the treatment of glaucoma as well as hypertension, arrhythmias, and coronary heart disease. It is also used to reduce non-fatal cardiac events in patients with heart failure. It has a role as a beta-adrenergic antagonist, an antihypertensive agent and a sympatholytic agent.
The molecule <smiles>C1=CC=C(C=C1)CC(=O)NCC=O</smiles> is degradation product of benzylpenicillin in which the thiolamino acid penicillamine and carbon dioxide from the labile carboxyl group have been lost, leaving a phenylacetylamino-acetaldehyde. It has a role as an allergen. It derives from an acetaldehyde and a phenylacetic acid.
The molecule <smiles>CC1=CC=C(C=C1)S(=O)(=O)[O-].CN\\1C2=CC=CC=C2S/C1=C\\C3=CC=[N+](C4=CC=CC=C34)C</smiles> is a cyanine dye comprising the thiazole orange cation [1-methyl-4-[(3-methyl-1,3-benzothiazol-2(3H)-ylidene)methyl]quinolinium] with the p-tosylate counterion. It has a role as a fluorochrome. It contains a thiazole orange cation.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@H](CN([C@@H](CO2)C)C(=O)CN3CCOCC3)C)OC)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>NCC(O)c1ccccc1</smiles> is the simplest member of the class of  phenylethanolamines that is 2-aminoethanol bearing a phenyl substituent at the 1-position. The parent of the phenylethanolamine class. It has the role of human metabolite. It is also related to or classified as phenylethanolamines.
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)CC4=CC=C(C=C4)C(F)(F)F</smiles> is 1-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-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.