mingxuzhang/ChEBI-Augmented huggingface dataset:
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)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9S,10R)-12-[(2R)-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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[1H+]</smiles> is nuclear particle of charge number +1, spin 1/2 and rest mass of 1.007276470(12) u. It is also related to or classified as hydron . It is also related to or classified as nucleon .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)CO[C@@]5(O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)[H]</smiles> is A kaempferol O-glucoside in which the hydroxy hydrogen at position 3 of kaempferol has been replaced by a gentiobiosyl group. It has the role of Brassica napus metabolite. Its functional parent is gentiobiose. It is also related to or classified as trihydroxyflavone, disaccharide derivative, kaempferol O-glucoside.
The molecule <smiles>CC(=O)N(CC(O)CO)c1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I</smiles> is A benzenedicarboxamide compound having N-(2,3-dihydroxypropyl)carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and an N-(2,3-dihydroxypropyl)acetamido group at the 5-position. It has the role of xenobiotic. It has the role of radioopaque medium. It has the role of environmental contaminant. It is also related to or classified as organoiodine compound . It is also related to or classified as benzenedicarboxamide .
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@]4(C)C(O)=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is 3beta-hydroxy-4alpha-methyl-5alpha-cholest-7-ene-4beta-carboxylic acid.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as hydroxy monocarboxylic acid.
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)CC3=CC=CC=C3</smiles> is 2-methoxy-N-[(5S,6S,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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NC2=CC3=CC=CC=C3C=C2</smiles> is an N-{1-[(naphthalen-2-yl)amino]-1-oxo-3-phenylpropan-2-yl}benzamide that is the amide obtained by formal condensation of the carboxy group of N-benzoyl-L-arginine with the amino group of 2-naphthylamine. It has a role as a chromogenic compound. It is a L-arginine derivative and a N-{5-carbamimidamido-1-[(naphthalen-2-yl)amino]-1-oxopentan-2-yl}benzamide. It is an enantiomer of a N-benzoyl-D-arginine 2-naphthylamide.
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)NCC(N[C@H](C(N[C@H](C(N[C@H](C(=O)O)CC=3N=CNC3)=O)CC4=CNC=N4)=O)C(CC)C)=O</smiles> is A pentapeptide comprising L-tryptophan, glycine, L-isoleucine, and two L-histidine residues coupled in sequence by peptide linkages. It has the role of epitope. It is also related to or classified as pentapeptide.
The molecule <smiles>C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C</smiles> is a pentacyclic triterpenoid that is ursane which contains a double bond between positions 12 and 13 and in which the hydrogen at the 3beta position is substituted by a hydroxy group. It is a pentacyclic triterpenoid and a secondary alcohol. It derives from a hydride of an ursane.
The molecule <smiles>CN[C@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@](C)(N)[C@@H](O)[C@H](C)O5)[C@@H]5NC(=O)[C@H](NC(=O)[C@@H]4NC(=O)[C@H](CC(N)=O)NC1=O)c1ccc(O)c(c1)-c1c(O)cc(O)cc1[C@H](NC5=O)C(O)=O)c3O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A complex glycopeptide antibiotic that is isolated from Amycolatopsis orientalis. It has the role of antimicrobial agent. It has the role of bacterial metabolite. Its functional parent is vancomycin aglycone. It is also related to or classified as glycopeptide . It is also related to or classified as disaccharide derivative.
The molecule <smiles>OC(=O)[C@@H]1N2[C@@H](CC2=O)O\C1=C/C=O</smiles> is an organic heterobicyclic compound that is clavulanic acid in which the allylic alcohol group has been oxidised to the corresponding aldehyde. It has the role of bacterial metabolite. It is a conjugate acid of clavaldehyde(1-).  It is also related to or classified as beta-lactam .  It is also related to or classified as enal . It is also related to or classified as organic heterobicyclic compound, oxo monocarboxylic acid.
The molecule <smiles>CC[C@]1([C@H](O1)CC/C(=C/CC/C(=C/C(=O)OC)/C)/C)C</smiles> is a member of the juvenile hormone family of compounds that is the methyl ester of (2E,6E,10R,11S)-10,11-epoxy-3,7,11-trimethyltrideca-2,6-dienoic acid. It is a fatty acid methyl ester, an epoxide, an enoate ester and a juvenile hormone.
The molecule <smiles>CN(C)CCNc1ccc2c3nc4ccccc4n3c(=O)c3cccc1c23</smiles> is DND-153 dye. It has the role of fluorochrome. It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>COC1=CC(=CC(OC)=C1OC)C(=O)OCCCN1CCCN(CCCOC(=O)C2=CC(OC)=C(OC)C(OC)=C2)CC1</smiles> is A member of the class of diazepanes that is 1,4-diazepane substituted by 3-[(3,4,5-trimethoxybenzoyl)oxy]propyl groups at positions 1 and 4. It is a potent adenosine uptake inhibitor that exhibits antiplatelet, antianginal and vasodilator properties. 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 diester . It is also related to or classified as benzoate ester, diazepane, methoxybenzenes.
The molecule <smiles>CCC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C4=CC=C(C=C4)C#N</smiles> is 4-[4-[(6R,7R,8S)-8-(hydroxymethyl)-2-oxo-4-(1-oxopropyl)-1,4-diazabicyclo[4.2.0]octan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)[O-])O</smiles> is A tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvate .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[(1-naphthalenylamino)-oxomethyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cl.CN(C)C(=O)Oc1cc(OC(=O)N(C)C)cc(c1)[C@@H](O)CNC(C)(C)C</smiles> is the hydrochloride salt of (R)-bambuterol. It is also related to or classified as bambuterol hydrochloride .
The molecule <smiles>O=C1C2=C([C@@H]3O[C@H]([C@H]2[C@H]4[C@@H](OC=C5[C@@]34C(=O)C6O[C@@H]6[C@H]5O)C)C)[C@H](O)[C@@H]7[C@H]1O7</smiles> is Epoxyquinol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)O)C(=O)O2</smiles> is a member of the class of isocoumarins that is 6,8-dihydroxy-3,4-dihydro-1H-isochromen-1-one substituted by a [6-methyltetrahydro-2H-pyran-2-yl]methyl group at position 3. It has been isolated from the fungus Chaetomium globosum and Aspergillus flavus. It has a role as an antifungal agent, an antiplasmodial drug, an Aspergillus metabolite and a Chaetomium metabolite. It is a member of isocoumarins, a member of pyrans and a member of resorcinols.
The molecule <smiles>O([C@@H]1[C@@H](O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O[C@H]3[C@@H](O)[C@H](O)[C@H](OC3O)CO)CO)O[C@@H]([C@@H](O)[C@@H]1O)CO)[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@@H]5O[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@@H]6O)CO)CO)CO</smiles> is A mannohexaose consisting of three beta-D-mannopyranosyl residues, two alpha-D-mannopyranosyl residues and a D-mannopyransyl residue joined in sequence by (1->2) glycosidic linkages. It is also related to or classified as mannohexaose.
The molecule <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C(N=C(C=C8)N)=O)[C@@H]([C@@H]7OP(OC[C@H]9O[C@@H](N%10C(N=C(C=C%10)N)=O)[C@@H]([C@@H]9OP(OC[C@H]%11O[C@@H](N%12C(N=C(C=C%12)N)=O)[C@@H]([C@@H]%11O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%13[C@H](O[C@@H](N%14C(NC(C=C%14)=O)=O)[C@@H]%13O)COP(=O)(O)O[C@@H]%15[C@H](O[C@@H](N%16C=%17N=C(NC(C%17N=C%16)=O)N)[C@@H]%15O)CO</smiles> is an RNA fragment comprised of two guanosine, one uridine, one adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-U-G-A-C-C-C. It is also related to or classified as RNA fragment.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1C=CC(=O)[C@@H]1CCCCCCC(=O)[O-])O</smiles> is conjugate base of prostaglandin A1. It has a role as a human metabolite. It is a conjugate base of a prostaglandin A1.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)[C@@]34[C@@]1(O)[C@H](O[C@@H](C3)CC(O4)=O)C)[C@@H]5O[C@@H]([C@@H](O)C(C5)N(C)C)C</smiles> is MDN-0171. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCN\\1C2=CC=CC=C2O/C1=C\\C=C\\C=C\\C3=[N+](C4=CC=CC=C4O3)CC.[I-]</smiles> is a cyanine dye, an organic iodide salt and a member of 1,3-benzoxazoles. It has a role as a fluorochrome. It contains a C5-oxacyanine cation.
The molecule <smiles>C[C@]12CC[C@H](C1(C)C)C[C@H]2OC(=O)C3=CC(=CC(=C3)OC)OC</smiles> is a benzoate ester resulting from the formal condensation of the carboxy group of 3,5-dimethoxybenzoic acid with the hydroxy group of (-)-borneol. It is a dimethoxybenzene, a benzoate ester, a monoterpenoid and a carbobicyclic compound. It derives from a (-)-borneol and a 3,5-dimethoxybenzoic acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(OC5OCC(O)C(O)C5O)C=C4)C</smiles> is Kaempferol 3-rhamnoside 4'-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC\C=C/CC1OC1CCCCCCCC(O)=O</smiles> is an EpOME obtained by formal epoxidation of the 9,10-double bond of octadeca-9,12-dienoic acid (the 12Z-geoisomer). It is a conjugate acid of 9(10)-EpOME(1-). It is also related to or classified as epoxyoctadecenoic acid.
The molecule <smiles>C(C[NH3+])CCNCCC(O)=O</smiles> is Putreanine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)[O-])O</smiles> is A tetrahydro-4-hydroxyphenylpyruvate obtained by deprotonation of the carboxy group of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvic acid; major species at pH 7.3. It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvate .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N,1-dimethyl-4-imidazolesulfonamide. 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(=O)N(C)C)/OP(=O)(OC)OC</smiles> is a dialkyl phosphate and an organophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide, an avicide and an agrochemical.
The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=C/C=C/C=C/CC(O)C(C(=O)CC(O)CC(O)CC(O)/C=C/CC(O)CC(O)CC(O)CC(O)/C=C/CC(O)/C=C/CC(O)CC(O)CCCN)C)C)C)/C</smiles> is Linearmycin B. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>C(C[NH3+])OP(=O)([O-])OC[C@H](OC(CCC/C=C\C/C=C\C/C=C\C=C\C(CCCCC)O)=O)COC(=O)CCCCCCCCCCCCCCCCC</smiles> is an oxidized phosphatidylethanolamine 38:4 zwitterion obtained by transfer of a proton from the phosphate to the amino group of 1-octadecanoyl-2-(15-hydroxy-(5Z,8Z,11Z,13E)-eicosatetraenoyl)-sn-glycero-3-phosphoethanolamine. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17OP(OC[C@H]%19O[C@@H](N%20C%21=NC=NC(=C%21N=C%20)N)[C@@H]([C@@H]%19OP(OC[C@H]%22O[C@@H](N%23C(N=C(C=C%23)N)=O)[C@@H]([C@@H]%22O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)P(=O)(O)O[C@@H]%24[C@H](O[C@@H](N%25C%26=NC=NC(=C%26N=C%25)N)[C@@H]%24O)COP(=O)(O)O[C@@H]%27[C@H](O[C@@H](N%28C=%29N=C(NC(C%29N=C%28)=O)N)[C@@H]%27O)CO</smiles> is an RNA fragment comprised of three guanosine, two adenosine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-G-A-C-C-C-A-C. It is also related to or classified as RNA fragment.
The molecule <smiles>CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol where oleoyl and myristoyl are the 1- and 2-acyl groups respectively. It is a 1,2-diacyl-sn-glycerol and a tetradecanoate ester. It derives from an oleic acid.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@@H]1[C@@H](C\C=C/CCCC(O)=O)[C@@H](O)CC1=O</smiles> is A member of the class of  prostaglandins D that is prosta-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9 and 15 and an oxo group at position 11 (the 5Z,9alpha,13E,15S- stereoisomer). It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of prostaglandin D2(1-). It is also related to or classified as prostaglandins D .
The molecule <smiles>C(CCC(=O)[O-])CCN</smiles> is an amino-acid anion that is the conjugate base of 6-aminohexanoic acid. It derives from a hexanoate. It is a conjugate base of a 6-aminohexanoic acid zwitterion and a 6-aminohexanoic acid.
The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\C(=O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> is 15-dehydro-prostaglandin I2. Its functional parent is prostaglandin I2. It is a conjugate acid of 15-dehydro-prostaglandin I2(1-). It is also related to or classified as prostaglandins I .
The molecule <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)[O-])O</smiles> is A 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate obtained by deprotonation of the carboxy group of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvic acid; major species at pH 7.3. It is also related to or classified as 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate .
The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C\CCCCCCCCC(=O)O</smiles> is Himeic acid F. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>O=C1NC(=O)C(C=N1)=N#N</smiles> is 5-diazouracil. Its functional parent is uracil. It is also related to or classified as diazo compound.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3CCCCC3</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OCC(COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidic acid in which the phosphatidyl acyl groups are both oleoyl. It is a conjugate acid of a dioleoylphosphatidate(2-).
The molecule <smiles>CC(=O)NCCCCC(O)=O</smiles> is A member of the class of  acetamides that is the acetyl derivative of 5-aminopentanoic acid. It has the role of metabolite. Its functional parent is 5-aminopentanoic acid. It is a conjugate acid of 5-acetamidopentanoate. It is also related to or classified as acetamides.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)OC)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-methoxyphenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)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. It derives from an oscr#32. It is a conjugate acid of an oscr#32-CoA(4-).
The molecule <smiles>CC1=CC=C(C=C1NC(=O)C1=CC(NC(=O)NC2=CC=CC(=C2)C(=O)NC2=CC(=CC=C2C)C(=O)NC2=CC=C(C3=CC(=CC(=C23)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O)=CC=C1)C(=O)NC1=CC=C(C2=CC(=CC(=C12)S([O-])(=O)=O)S([O-])(=O)=O)S([O-])(=O)=O</smiles> is an organosulfate oxoanion that is the hexanion of suramin resulting from the deprotonation of the six sulfo groups; major species at pH 7.3. It is also related to or classified as organosulfate oxoanion .
The molecule <smiles>OC[C@H]1O[C@@H](N2C=3N=C(NC(C3N=C2)=O)N)[C@@H]([C@@H]1OP(OC[C@H]4O[C@@H](N5C6=NC=NC(=C6N=C5)N)[C@@H]([C@@H]4OP(OC[C@H]7O[C@@H](N8C=9N=C(NC(C9N=C8)=O)N)[C@@H]([C@@H]7OP(OC[C@H]%10O[C@@H](N%11C%12=NC=NC(=C%12N=C%11)N)[C@@H]([C@@H]%10OP(OC[C@H]%13O[C@@H](N%14C(N=C(C=C%14)N)=O)[C@@H]([C@@H]%13OP(OC[C@H]%15O[C@@H](N%16C(N=C(C=C%16)N)=O)[C@@H]([C@@H]%15OP(OC[C@H]%17O[C@@H](N%18C(N=C(C=C%18)N)=O)[C@@H]([C@@H]%17O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O)(=O)O)O</smiles> is an RNA fragment comprised of two guanosine, two adenosine and three cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-G-A-C-C-C. It is also related to or classified as RNA fragment.
The molecule <smiles>C1[C@H](C(=O)N[C@@H]1COC2=CC=C(C=C2)C3=CC=C(C=C3)C(=N)N)CC(=O)O</smiles> is a pyrrolidinone that is pyrrolidin-2-one which is substituted at positions 3 and 5 by carboxymethyl and hydroxymethyl groups, respectively, and in which the hydrogen of the resulting alcoholic hydroxy group is replaced by a 4'-carbamimidoylbiphenyl-4-yl group (the S,S-diastereoisomer). A figrinogen receptor antagonist. It has a role as a platelet glycoprotein-IIb/IIIa receptor antagonist. It is a monocarboxylic acid, a carboxamidine and a member of pyrrolidin-2-ones.
The molecule <smiles>CN[C@H]1[C@H](O)[C@@H](O)[C@H](CO)O[C@H]1O[C@H]1[C@@H](O[C@@H](CO)[C@]1(O)C=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](NC(N)=N)[C@@H](O)[C@@H]1NC(N)=N</smiles> is A streptomycin bearing an additional hydroxy substituent at the 5'-position (on the furanose ring). Its functional parent is streptomycin. It is also related to or classified as streptomycins.
The molecule <smiles>IC1=CC(C[C@H]([NH3+])C([O-])=O)=CC(I)=C1OC2=CC=C(O)C=C2</smiles> is major microspecies at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion . It is also related to or classified as 3,5-Diiodothyronine .
The molecule <smiles>[123Sb]</smiles> is the stable isotope of antimony with relative atomic mass 122.904216, 42.8 atom percent natural abundance and nuclear spin 7/2. It is an antimony(0) and an antimony atom.
The molecule <smiles>CCC(C)[C@H]1O[C@@]2(C[C@@H]3C[C@@H](C\C=C(C)\[C@@H](O)[C@@H](C)\C=C\C=C4/CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O3)[C@]45O)O2)C[C@H](O)[C@@H]1C</smiles> is Avermectin B2a aglycone. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as macrocyclic lactone, spiroketal.
The molecule <smiles>OC12COC(C=3C=C4OC(COC)C(OC4=CC3OC)C5=CC=C6OCOC6=C5)C2COC1OC7=C(OC)C=C8OCOC8=C7OC</smiles> is haedoxan A. It has the role of insecticide. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(O)=O)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O)O)O)O)O[C@H]5[C@@H]([C@H]([C@H](O[C@@H]5CO)O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a hexasaccharide consisting of alpha-D-glucosyl, alpha-D-galactosyl, beta-D-glucuronosyl, beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues, all linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>C(C[NH3+])CC[NH2+]CCC([O-])=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as carboxylic acid anion . It is also related to or classified as N-substituted putrescine.
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)C(=O)C3=CC=CC=C3F</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-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>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively. It is a member of acetamides, an amino trisaccharide and a glucosamine oligosaccharide. It derives from a N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine.
The molecule <smiles>O=C(OC)/C=C/C(=C/C(C(O)C1=C(O)C(NC(=O)C)=CC(=C1)O)C)/C</smiles> is NFAT-68. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>C(CNC(=S)N)C(=O)O</smiles> is 3-thioureidopropionic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)N</smiles> is a beta-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of beta-D-glucosyl and beta-D-glucuronosyl residues linked (1->4). It is a beta-D-glucoside and a disaccharide derivative.