mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1C2=C(O)C(C3=C4O[C@](C(=O)OC)([C@H]5OC(=O)C[C@@H]5C)CC(C4=C(O)C=C3)=O)=C(C)C=C2O[C@@](C1)(C(=O)OC)[C@H]6OC(=O)CC6</smiles> is Xylaromanone B. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-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>C1=CC(=C(C=C1CCC(=O)NCCCCNCCCNC(=O)CCC2=CC(=C(C=C2)O)O)O)O</smiles> is a secondary carboxamide resulting from the formal condensation of a molecule of dihydrocaffeic acid with each of the primary amino groups of spermidine. Found in potato tubers. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and a plant metabolite. It is a secondary carboxamide, a member of catechols and a secondary amino compound. It derives from a 3-(3,4-dihydroxyphenyl)propanoic acid and a spermidine.
The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCC)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as octanoyl. Its functional parent is octanoic acid. It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine .
The molecule <smiles>[H][C@]12C[C@@H](O)[C@H](\C=C\[C@@H](O)CCCCC)[C@@]1([H])C\C(O2)=C\CCCC(O)=O</smiles> is prostaglandin I2. It has the role of mouse metabolite. It is a conjugate acid of prostaglandin I2(1-). It is also related to or classified as prostaglandins I .
The molecule <smiles>C1=CC(=CC=C1C=O)S(=O)(=O)[O-]</smiles> is an arenesulfonate that is the conjugate base of 4-formylbenzenesulfonic acid, obtained by deprotonation of the sulfonic acid group. It is a conjugate base of a 4-formylbenzenesulfonic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C=C/[C@H](C\C=C/CCCC([O-])=O)OO</smiles> is A HPETE anion obtained by deprotonation of the carboxy group of (8S)-HPETE. It is also related to or classified as 8-HPETE(1-) . It is also related to or classified as HPETE anion.
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)(NCc3ccc(cc3)-c3ccc(Cl)cc3)[C@@H](O)[C@H](C)O1)c(Cl)c2</smiles> is A semisynthetic glycopeptide used (as its bisphosphate salt) for the treatment of acute bacterial skin and skin structure infections caused or suspected to be caused by susceptible isolates of designated Gram-positive microorganisms including MRSA. It has the role of antimicrobial agent. It has the role of antibacterial drug. 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, semisynthetic derivative.
The molecule <smiles>O=C1OCC2OC(O)C3OC(=O)C4=CC(O)=C(O)C(O)=C4C5=C(O)C(O)=C(O)C=C5C(=O)OC3C2OC(=O)C6=CC(O)=C(O)C(O)=C6C7=C(O)C(O)=C8OC(=O)C=9C(=C(O)C(O)=C%10OC(=O)C7=C8C%109)C%11=C(O)C(O)=C(O)C=C1%11</smiles> is an ellagitannin with formula C48H28O30. It is found in pomegranates and exhibits potent antiinflammatory, antiatherogenic, anticancer, and antioxidant activities. It has the role of autophagy inducer. It has the role of ferroptosis inhibitor. It has the role of antioxidant. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of nutraceutical. It has the role of antiatherogenic agent. It has the role of hepatoprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. Its functional parent is D-glucopyranose.  It is also related to or classified as carboxylic ester . It is also related to or classified as ellagitannin.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O</smiles> is a xylose derivative that is beta-D-xylose in which the hydrogen of the anomeric hydroxy group is replaced by myricetin. it has been isolated from Mimosa diplotricha. It has a role as a plant metabolite. It is a xylose derivative, a glycosyloxyflavone, a monosaccharide derivative and a pentahydroxyflavone. It derives from a myricetin.
The molecule <smiles>[99Tc].P(O)(C([H])([H])P(=O)(O)O)(=O)O</smiles> is technetium-99 medronate. It is also related to or classified as technetium molecular entity, inorganic phosphonate.
The molecule <smiles>O[C@H]([C@@H](NCC=1C(N)=CC=CC1)CC(C)C)CC(O)=O</smiles> is 2-Aminobenzylstatine. Its functional parent is gamma-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCC\C=C/C=C/[C@@H](O)CCCCCCCC(O)=O</smiles> is A 9-HODE in which the 9-hydroxy group has S-stereochemistry. It is a conjugate acid of 9(S)-HODE(1-). It is also related to or classified as 9-HODE .
The molecule <smiles>[H]C(=O)CCCCCCCCC</smiles> is A saturated fatty aldehyde formally arising from reduction of the carboxy group of capric acid (decanoic acid). It has the role of antifungal agent. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as n-alkanal . It is also related to or classified as saturated fatty aldehyde . It is also related to or classified as medium-chain fatty aldehyde .
The molecule <smiles>C(N(C(=NO)NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the delta-nitrogen atoms carries a hydroxy group, one of the omega-nitrogen atoms carries a hydroxy group and the other omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-arginine derivative. It is also related to or classified as amino-acid zwitterion, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\C/C=C\CCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:2/16:1) in which the 1- and 2-acyl groups are specified as linoleoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite. It is also related to or classified as phosphatidylglycerol (18:2/16:1) . It is also related to or classified as L-alpha-phosphatidylglycerol .
The molecule <smiles>C1=CC2=C(C(=O)C(=C(C2=O)N)Br)N=C1</smiles> is 6-amino-7-bromoquinoline-5,8-dione is a synthetic organic compound belonging to the quinolinedione family. This compound is characterized by the presence of an amino group at the 6th position, a bromine atom at the 7th position, and a quinolinedione core. Quinolinediones are known for their diverse biological activities, including anticancer, antibacterial, antifungal, and antimalarial properties. (BenchChem). It is also related to or classified as organic molecular entity.
The molecule <smiles>ClC1=C(OC)C(OC)=C(OC)C(=C1CO)O</smiles> is Alcalinaphenol C. 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=C1O)C=O)O</smiles> is a dihydroxybenzaldehyde carrying hydroxy groups at positions 2 and 5. It has a role as a Penicillium metabolite, a mouse metabolite and a human metabolite.
The molecule <smiles>C12=C(C(=C3C(=C1)OC(=C(C3=O)OC)C4=CC(=C(C=C4)O)OC)O)OCO2</smiles> is 5,4'-dihydroxy-3,3'-dimethoxy-6,7-methylenedioxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCC[C@H](O)\C=C\[C@H]1[C@H]2C[C@H](OO2)[C@@H]1C\C=C/CCCC(O)=O</smiles> is prostaglandin H2. It has the role of mouse metabolite. It is a conjugate acid of prostaglandin H2(1-). It is also related to or classified as prostaglandins H . It is also related to or classified as secondary alcohol . It is also related to or classified as oxylipin, olefinic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a N-acylsphinganine-1-phosphocholine in which the acyl group specified is heptadecanoyl. It has a role as a mouse metabolite. It derives from a heptadecanoic acid.
The molecule <smiles>CC([O-])=O.[H][C@@]12C[C@@H](O)CN1C(=O)[C@@H](NC(=O)[C@H](C[C@@H](O)[C@H](NC(=O)[C@]1([H])[C@@H](O)[C@@H](C)CN1C(=O)[C@@H](NC(=O)[C@@H](NC2=O)[C@H](O)[C@@H](O)C1=CC=C(O)C=C1)[C@@H](C)O)OCC[N+](C)(C)C)NC(=O)C1=CC=C(C=C1)C1=CC=C(C=C1)C1=CC=C(OCCCCC)C=C1)[C@@H](C)O</smiles> is an acetate salt obtained by combining rezafungin with one molar equivalent of acetic acid. It is an echinocandin antifungal indicated in patients 18 years of age or older who have limited or no alternative options for the treatment of candidemia and invasive candidiasis. It is also related to or classified as quaternary ammonium salt, echinocandin, acetate salt, antibiotic antifungal drug.
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](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O)O</smiles> is a branched amino tetrasaccharide that consists of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-D-glucosamine having an alpha-L-fucosyl residue attached at the 2-position of the central galactose. It is an amino tetrasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O=C1C2=C(C3=C(NC4=C3C[C@@H]5CC[C@@]6([C@@]([C@@]45C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H]9O[C@H](C=C(C)C)OC([C@H]9O7)(C)C)C)O)C=C2)C[C@H]%10[C@H]1C(OC%10(C)C)(C)C</smiles> is 31-epiLolitrem F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](OCC2O[C@@H](O)[C@H](O)[C@H]2O)[C@@H]1OC=3C(=[O+]C=4C(C3)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)CO[C@@H]6O[C@@H]([C@@H](O)[C@H](O)[C@H]6O)COC(=O)/C=C/C7=CC(O)=C(O)C=C7</smiles> is Cyanidin 3-O-(2"-xylosyl-6"-(6"'-caffeoyl-glucosyl)-galactoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OP1(=O)O[U](=O)(=O)O1</smiles> is uranyl hydrogenphosphate. It has the role of xenobiotic. It is also related to or classified as inorganic phosphate, uranium coordination entity.
The molecule <smiles>C(N(C(=[NH2+])NC)O)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is an L-arginine derivative in which the omega-nitrogen atoms carries a hydroxy group and one of the omega-nitrogen atoms carries a methyl group; major species at pH 7.3. Its functional parent is L-argininium(1+). It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-arginine derivative.
The molecule <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@@H](O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of (R)-bevantolol. It is also related to or classified as bevantolol hydrochloride .
The molecule <smiles>O=C(O)CCCC/C=C\[C@H](O)C#C[C@H](O)CCCC</smiles> is Gallicynoic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCCCCCCCCCCCCCCC(C(=O)[O-])O</smiles> is a 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyoctadecanoic acid (stearic acid), obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a long-chain fatty acid anion and a 2-hydroxy fatty acid anion 18:0. It derives from an octadecanoate. It is a conjugate base of a 2-hydroxyoctadecanoic acid.
The molecule <smiles>CC(=O)c1c(O)c2C(=O)c3c(O)cc(O)cc3Cc2cc1\C=C(\O)CC(O)=O</smiles> is tetracenomycin F2. It is a conjugate acid of tetracenomycin F2(1-). It is also related to or classified as tetracenomycin.
The molecule <smiles>C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)O)O</smiles> is a cinnamate ester obtained by formal condensation of the carboxy group of trans-caffeic acid with the 5-hydroxy group of quinic acid. It has a role as a plant metabolite. It is a cyclitol carboxylic acid and a cinnamate ester. It derives from a (-)-quinic acid and a trans-caffeic acid. It is a conjugate acid of a trans-5-O-caffeoyl-D-quinate.
The molecule <smiles>[H][C@@]1(O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O)[C@H](NC(=O)[C@@H](N)[C@H](C)[C@H](O)c1ccc(O)cn1)C(O)=O</smiles> is A uridine-based nucleoside-peptide antibiotic which inhibits fungal chitin biosynthesis by inhibiting chitin synthase. It has the role of antifungal agent. Its functional parent is uridine. It is also related to or classified as nikkomycin.
The molecule <smiles>CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@H]4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(C=CC(=O)C5(C)C)C)C)C</smiles> is a pentacyclic triterpenoid that is lupa-1,20(29)-diene substituted by an oxo group at position 3. It has been isolated from Breynia fruticosa. It has a role as a plant metabolite. It is a pentacyclic triterpenoid and a cyclic terpene ketone. It derives from a hydride of a lupane.
The molecule <smiles>[H]C(CCC=C([H])C=C([H])CCCC(O)=O)=CCC([H])=CCCCCC</smiles> is any icosatetraenoic acid with the double bonds at positions 5, 7, 11 and 14. It is also related to or classified as icosatetraenoic acid .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC=C(C=C2)/C=C\C3=CC(O)=CC(O)=C3)C(O)=O</smiles> is cis-Resveratrol 4'-O-glucuronide. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is an amino trisaccharide consisting of beta-lactose and 2-acetamido-2-deoxy-alpha-D-galactopyranose joined by a (1->6) glycosidic bond. Its functional parent is beta-lactose. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-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>OC(=O)\C=C\c1ccccc1O</smiles> is the trans-isomer of 2-coumaric acid. It has the role of antioxidant. It has the role of metabolite. It is a conjugate acid of trans-2-coumarate. It is also related to or classified as 2-coumaric acid . It is also related to or classified as phenols .
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=NC=CS3)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CNCCC1N2C=NC(=C2C3=NC(=NC=C3)OC4=CC=C(C=C4)C5=CC=CC=C5)C6=CC=C(C=C6)F</smiles> is a piperidinylimidazole that is 1H-imidazole carrying a piperidin-4-yl group, 4-fluorophenyl group and a 2-([biphenyl]-4-yloxy)pyrimidin-4-yl group at positions 1, 4 and 5 respectively. It is a potent inhibitor of p38alpha mitogen-activated protein kinase. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of monofluorobenzenes, a piperidinylimidazole, an aryloxypyrimidine and a member of biphenyls.
The molecule <smiles>O=C(O)/C(=C/C=C/C=C/C=C/CC/C=C/C(C(O)C(C(O)/C=C/C=C/C=CC=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 A. It is also related to or classified as very long-chain fatty acid .
The molecule <smiles>COC1=CC=C(C=C1)[C@H]1C[C@@H]2O[C@@H]3[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]3OC3=C(C)C(O)=C(C)C(O1)=C23</smiles> is an organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2R,4S)-2-(4-methoxyphenyl)-6,8-dimethyl-3,4-dihydro-2H-chromene-4,5,7-triol across the 1- and 2-positions of beta-D-glucopyranose. It is a natural product extracted from the fern plant, Pronephrium penangianum and exerts antiproliferative and antifibrotic activity. It has the role of antioxidant. It has the role of antifibrotic agent. It has the role of plant metabolite. Its functional parent is beta-D-glucose. It is also related to or classified as polycyclic ether, organic heterotetracyclic compound, methoxybenzenes, monosaccharide derivative, hydroxyflavan.
The molecule <smiles>C[C@H]1C[C@]2([C@H]([C@H]1OC(=O)C)[C@@H]3[C@](O3)(CC[C@H]4[C@H](C4(C)C)/C=C(/C2=O)\\C)C)O</smiles> is a lathyrane diterpenoid isolated from the roots of Euphorbia micractina. It is a lathyrane diterpenoid, an epoxide, an acetate ester and a tertiary alpha-hydroxy ketone.
The molecule <smiles>OCl</smiles> is A chlorine oxoacid with formula HOCl; a weak, unstable acid, it is the active form of chlorine in water. It has the role of EC 3.1.1.7 (acetylcholinesterase) inhibitor. It has the role of EC 2.5.1.18 (glutathione transferase) inhibitor. It has the role of human metabolite. It is a conjugate acid of hypochlorite. It is also related to or classified as reactive oxygen species, chlorine oxoacid.
The molecule <smiles>[Cl-].COc1ccc(CC[NH2+]C[C@H](O)COc2cccc(C)c2)cc1OC</smiles> is the hydrochloride salt of (S)-bevantolol. It is also related to or classified as bevantolol hydrochloride .
The molecule <smiles>CC/C=C\\C[C@@H](/C=C/C=C\\C=C\\C=C\\C1C(O1)C/C=C\\CCC(=O)O)O</smiles> is a polyunsaturated fatty acid that is (4Z,9E,11E,13Z,15E,19Z)-docosahexaenoic acid having an epoxy group across positions 7 and 8 as well as a hydroxy substituent at the 17S-position. It is an epoxy fatty acid, a long-chain fatty acid and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a (4Z,7E,9E,11E,13Z,15E,17S,19Z)-7,8-epoxy-17-hydroxydocosahexaenoate.
The molecule <smiles>CC(=O)N[C@@H](CCCNC(=O)C[C@H](CCCNC(=O)C[C@H](CCC[NH3+])[NH3+])[NH3+])CC(=O)N[C@@H]1[C@@H]([C@H]([C@H](O[C@H]1NC2=[NH+][C@H]3[C@H](N2)[C@@H](CNC3=O)O)CO)OC(=O)N)O</smiles> is the N(beta)-acetyl derivative of streptothricin D(5+); major microspecies at pH 7.3. It is a N-glycosyl compound and a member of acetamides. It derives from a streptothricin D(5+). It is a conjugate acid of a Nbeta-acetylstreptothricin D.
The molecule <smiles>OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.OC[C@@H](O)[C@H]([C@H](O)[C@H](C[NH2+]C)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C([O-])=O)I)I)I)C([O-])=O)I</smiles> is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has the role of radioopaque medium. It is also related to or classified as organoammonium salt.
The molecule <smiles>O=C1OC(C(=O)NCC(O)CC(O)C(O)CCC(=CC=CC(CCCC(CCCCC(C=C1C)C)=O)CC)COC)CCC</smiles> is M-230B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1C2=C(C(OC)=C(OC)C=C2OC)C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3</smiles> is 3,3',4',5,6,8-Hexamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(=O)([C@@H](N)CC1=CNC2=C1C=CC=C2)N[C@H](C(NCC(=O)N[C@H](C(N[C@H](C(N[C@H](C(O)=O)CC3=CNC=N3)=O)CC=4N=CNC4)=O)CC=5C=CC(=CC5)O)=O)CC=6C=CC(=CC6)O</smiles> is an oligopeptide comprising L-tryptophan, L-tyrosine, glycine, L-tyrosine, 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 hexapeptide.
The molecule <smiles>C(C(C(OC(C(O)=O)(F)C(F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A perfluorinated compound that is 2-propoxypentanoic acid in which all 11 of the hydrogens attached to carbon atoms have been replaced by fluorine atoms. Used as an alternative to perfluorooctanoic acid in the fluoropolymer industry for years, its widespread environmental distribution, high bioaccumulation capability, and human exposure have caused great concern, particularly as its potential toxicity and health risk is still largely unknown.   It is also related to or classified as ether . It is also related to or classified as perfluorinated compound, monocarboxylic acid.
The molecule <smiles>C(OP(=O)(OCC(CO)O)O)[C@@H](COC(CCCCCCC/C=C\CCCCCCCC)=O)OC(C/C=C/CCCCCCCCCCCC)=O</smiles> is A phosphatidylglycerol (18:1/16:1) in which the 1- and 2-acyl groups are specified as oleoyl and (3E)-hexadecenoyl respectively. It has the role of Brassica napus metabolite. It is also related to or classified as phosphatidylglycerol (18:1/16:1) . It is also related to or classified as L-alpha-phosphatidylglycerol .
The molecule <smiles>O[C@H]1[C@@H](O)c2c(O)cc(O)cc2O[C@@H]1c1ccc(O)cc1</smiles> is cis-3,4-leucopelargonidin. It is also related to or classified as leucoanthocyanidin . It is also related to or classified as pentahydroxyflavan.
The molecule <smiles>CC(C)(C)NC(=O)N1CCN(CC1)C(=O)N2C(C(C2=O)CCCN=C(N)N)C(=O)O</smiles> is an azetidinecarboxylic acid that consists of 4-oxoazetidine-2-carboxylic acid bearing tert-butylcarbamoyl)piperazin-1-ylcarbonyl and 3-guanidinopropyl groups at positions 1 and 3 respectively. It is a member of guanidines, an azetidinecarboxylic acid, a N-carbamoylpiperazine and a beta-lactam.
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CCCN(O)C(=O)/C=C(/CCO)\C)CCCN(O)C(=O)C</smiles> is (E)-N-[3-[(2S,5S)-5-[3-[acetyl(hydroxy)amino]propyl]-3,6-dioxopiperazin-2-yl]propyl]-N,5-dihydroxy-3-methylpent-2-enamide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCC(=O)\C=C\[C@H]1[C@H](O)CC(=O)[C@@H]1C\C=C/CCCC(O)=O</smiles> is 15-dehydro-prostaglandin E2. Its functional parent is prostaglandin E2. It is a conjugate acid of 15-dehydro-prostaglandin E2(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>CN1C[C@@H]2[C@@H](C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have R configuration. It is a conjugate base of a (R,R)-asenapine(1+). It is an enantiomer of a (S,S)-asenapine.
The molecule <smiles>CCCCCCc1ccc(CCCCCCCC(O)=O)o1</smiles> is 8-(5-hexylfuran-2-yl)octanoic acid. Its functional parent is octanoic acid. It is also related to or classified as furans, heterocyclic fatty acid.
The molecule <smiles>[Na+].CCc1cc(c2cc(cccc12)C(C)C)S([O-])(=O)=O</smiles> is an organic sodium salt having 3-ethyl-7-isopropylazulene-1-sulfonate as the counterion. Used for treatment of gastric ulcers. It has the role of anti-ulcer drug. It has the role of thromboxane A2 antagonist. It is also related to or classified as organic sodium salt, organosulfonate salt.
The molecule <smiles>CCCC1=C(CNC(=O)C2=CC(=CC3=C2C=NN3C(C)C)C2=CC=NC(=C2)N2CCN(C)CC2)C(=O)NC(C)=C1</smiles> is A member of the class of indazoles that is 1-isopropyl-1H-indazole-4-carboxamide in which the nitrogen of the carboxamide group is substituted by a (6-methyl-2-oxo-4-propyl-1,2-dihydropyridin-3-yl)methyl group and in which the indazole ring is substituted at position 6 by a 2-(4-methylpiperazin-1-yl)pyridin-4-yl group. A highly potent and selective EZH2 inhibitor (IC50 = 4 nM). It has the role of EC 2.1.1.43 (enhancer of zeste homolog 2) inhibitor. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyridone, aminopyridine, indazoles, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=N3)C=CN5C4=NNC5=O)C6=CC=CC=C6)N</smiles> is an organic heterotricyclic compound that is [1,2,4]triazolo[3,4-f][1,6]naphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups. It has a role as an EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It derives from a 1,6-naphthyridine.