mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCC(O)CCCCCCCC</smiles> is A secondary fatty alcohol that is nonadecane substituted by a hydroxy group at position 9. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as nonadecanol.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)NC4CCCC4)CO</smiles> is (2S,3S,4S)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](NC(C)=O)C(O)O[C@H](CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched heptasaccharide derivative consisting of a D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>C1(C(=CC([C@@H]2[C@H]1O2)=O)CO)=O</smiles> is an epoxide resulting from epoxidation of the 5-6 double bond of 2-(hydroxymethyl)-1,4-benzoquinone (the 5S,6R enantiomer). It has the role of Penicillium metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as epoxide . It is also related to or classified as cyclic ketone.
The molecule <smiles>C/C/1=C/2\\[C@@]([C@@H](C(=N2)/C=C\\3/C([C@@H](C(=N3)/C(=C\\4/[C@]([C@H]([C@@H]([N-]4)[C@]5([C@@]([C@@H](C1=N5)CCC(=O)N)(C)CC(=O)N)C)CC(=O)N)(C)CCC(=O)[O-])/C)CCC(=O)N)(C)C)CCC(=O)N)(C)CC(=O)N.[CH2-][C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Co]</smiles> is a cobalt corrinoid that is the conjugate base of adenosylcobyric acid, obtained by deprotonation of the carboxy group. It is a conjugate base of an adenosylcobyric acid.
The molecule <smiles>[H][C@]12C[C@@H]3C[C@]1(CC[C@]3(O)CO)[C@@]1(C)CC[C@@H](O)[C@@](C)(CO)[C@]1([H])CC2</smiles> is A tetracyclic diterpenoid that has an tetradecahydro-8,11a-methanocyclohepta[a]naphthalene skeleton with two hydroxymethyl substituents at positions 4 and 9, two methyl substituents at positions 4 and 11b and two hydroxy substituents at positions 3 and 9. An antibiotic with antiviral and antimitotical properties. Aphidicolin is a reversible inhibitor of eukaryotic nuclear DNA replication. It has the role of EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of antiviral drug. It has the role of DNA synthesis inhibitor. It has the role of antimitotic. It has the role of apoptosis inducer. It has the role of fungal metabolite. It has the role of Aspergillus metabolite. It is also related to or classified as tetracyclic diterpenoid.
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)NC3=CC(=CC=C3)F)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C#CC5=CN=CC=C5</smiles> is (8R,9R,10R)-N-(3-fluorophenyl)-10-(hydroxymethyl)-9-[4-[2-(3-pyridinyl)ethynyl]phenyl]-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C=1C(=CC=C(C1)C(N2CCC(CC2)O)=O)CCCCCCCC</smiles> is A tertiary carboxamide resulting from the formal condensation between of the carboxy group of p-octylbenzoic acid with the amino group of 4-hydroxypiperidine. It has the role of EC 2.7.1.91 (sphingosine kinase) inhibitor. 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 N-acylpiperidine.
The molecule <smiles>C1(C(=C[C@@H]([C@@H]2[C@H]1O2)O)CO)=O</smiles> is A cyclic ketone that is (-)-phyllostine in which the carbonyl group which is furthest from the hydroxymethyl substituent has been formally reduced to give the corresponding secondary alcohol with S configuration. A metabolite of the patulin pathway in Penicillium urticae. It has the role of Penicillium metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as secondary allylic alcohol . It is also related to or classified as epoxide .  It is also related to or classified as enone . It is also related to or classified as cyclic ketone.
The molecule <smiles>C(C(C(=O)[O-])O)(C(=O)C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion that is the conjugate base of 3-oxalomalic acid. It is a conjugate base of a 3-oxalomalic acid.
The molecule <smiles>O=C1C(O)(CC=CC2C3(C(=O)NC(C3C(C)C4(C2O4)C)CC5=CC=CC=C5)OC(CCC1C)=O)C</smiles> is (10E)-18-benzyl-8-hydroxy-6,8,15,16-tetramethyl-2,14-dioxa-19-azatetracyclo[10.8.0.01,17.013,15]icos-10-ene-3,7,20-trione. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@]12CC[C@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C=C[C@@]45[C@]3(CC[C@@]6([C@H]4CC(CC6)(C)C)C(=O)O5)C)C)(C)CO)O</smiles> is a terpene lactone that is 13,28-epoxyolean-11-en-28-one substituted by hydroxy groups at positions 3 and 23. Isolated from the leaves and twigs of Fatsia polycarpa, it exhibits anti-HBV activity. It has a role as a metabolite, an anti-HBV agent and a plant metabolite. It is a terpene lactone, a diol and a hexacyclic triterpenoid. It derives from a hydride of an oleanane.
The molecule <smiles>N(C(C(C(NCCN(CC(NCCNC1=C(NCCNC(CCCCCO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O)O)O)=O)C(C1=O)=O)=O)CC(NCCNC8=C(NCCNC(CCCCCO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O)O)O)O)O)O)O)=O)C(C8=O)=O)=O)=O)CCOCCOCCOCC#C)=O)CCN(CC(NCCNC%15=C(NCCNC(CCCCCO[C@H]%16[C@@H]([C@H]([C@@H]([C@H](O%16)CO)O)O[C@H]%17[C@@H]([C@H]([C@@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O[C@H]%19[C@@H]([C@H]([C@@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@@H]([C@H](O%21)CO)O)O)O)O)O)O)O)O)=O)C(C%15=O)=O)=O)CC(NCCNC%22=C(NCCNC(CCCCCO[C@H]%23[C@@H]([C@H]([C@@H]([C@H](O%23)CO)O)O[C@H]%24[C@@H]([C@H]([C@@H]([C@H](O%24)CO)O)O[C@H]%25[C@@H]([C@H]([C@@H]([C@H](O%25)CO)O)O[C@H]%26[C@@H]([C@H]([C@@H]([C@H](O%26)CO)O)O[C@H]%27[C@@H]([C@H]([C@@H]([C@H](O%27)CO)O)O[C@H]%28[C@@H]([C@H]([C@@H]([C@H](O%28)CO)O)O)O)O)O)O)O)O)=O)C(C%22=O)=O)=O</smiles> is A dendrimer macromolecule consisting of a malonamide core, each N of which carries a 2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl branch and with a 2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl substituent at C-2. It is also related to or classified as dendrimer macromolecule.
The molecule <smiles>C1CCC(CC1)C(CC1CCCCN1)C1CCCCC1</smiles> is perhexiline. It has the role of cardiovascular drug. It is also related to or classified as piperidines.
The molecule <smiles>[C@H]1(C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O[C@@H](C(N([C@H](C(=O)O1)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C)CC(C)C)C)=O)C(C)C</smiles> is A cyclodepsipeptide consisting of a cyclic tetramer of the depsipeptide D-Hiv-N-methyl-L-leucine (where D-Hiv = D-alpha-hydroxyisovaleric acid). Found in the fungal species Beauveria bassiana and Verticillium lecanii, it has insecticidal properties and is used as a commercial biopesticide to control of insects of agricultural, veterinary and medical significance. For elucidation of the structure, see Suzuki et al., Tetrahedron Lett. 1977 v25, 2167-2170. It has the role of insecticide. It has the role of antineoplastic agent. It has the role of fungal metabolite.  It is also related to or classified as cyclodepsipeptide . It is also related to or classified as cyclooctadepsipeptide.
The molecule <smiles>CCC(CO)C(=O)[O-]</smiles> is a hydroxy fatty acid anion that is the conjugate base of 2-(hydroxymethyl)butanoic acid. It has a role as a human metabolite. It is a conjugate base of a 2-ethylhydracrylic acid.
The molecule <smiles>C[C@@H]1OC(O[C@@H]2[C@@H](CO)OC(O[C@H]([C@H](CO)NC(C)=O)[C@@H](O)[C@H](O)CO)[C@H](NC(C)=O)[C@H]2OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](O)[C@@H]1O</smiles> is A branched amino pentasaccharide compound consisting of a D-GalNAc-(1->3)-[D-GalNAc-(1->2)-L-Fuc-(1->4)]-D-GlcNAc moiety attached to N-acetyl-D-galactosaminitol via a (1->3)-linkage. It has the role of carbohydrate allergen. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCC(O)CCCCCCCCC</smiles> is A secondary fatty alcohol that is icosane substituted by a hydroxy group at position 10. It has the role of plant metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as icosanol.
The molecule <smiles>OC12CC3CC(C1)OC(=O)C(C3)C2</smiles> is 1-hydroxy-4-oxahomoadamantan-5-one. Its functional parent is 4-oxahomoadamantan-5-one. It is also related to or classified as epsilon-lactone.
The molecule <smiles>C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN1C=C(COCCOCCOCCC(C(NCCN(CC(NCCNC2=C(NCCNC(CCCCCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O)O)O)=O)C(C2=O)=O)=O)CC(NCCNC9=C(NCCNC(CCCCCO[C@H]%10[C@@H]([C@H]([C@@H]([C@H](O%10)CO)O)O[C@H]%11[C@@H]([C@H]([C@@H]([C@H](O%11)CO)O)O[C@H]%12[C@@H]([C@H]([C@@H]([C@H](O%12)CO)O)O[C@H]%13[C@@H]([C@H]([C@@H]([C@H](O%13)CO)O)O[C@H]%14[C@@H]([C@H]([C@@H]([C@H](O%14)CO)O)O[C@H]%15[C@@H]([C@H]([C@@H]([C@H](O%15)CO)O)O)O)O)O)O)O)O)=O)C(C9=O)=O)=O)=O)C(=O)NCCN(CC(NCCNC%16=C(NCCNC(CCCCCO[C@H]%17[C@@H]([C@H]([C@@H]([C@H](O%17)CO)O)O[C@H]%18[C@@H]([C@H]([C@@H]([C@H](O%18)CO)O)O[C@H]%19[C@@H]([C@H]([C@@H]([C@H](O%19)CO)O)O[C@H]%20[C@@H]([C@H]([C@@H]([C@H](O%20)CO)O)O[C@H]%21[C@@H]([C@H]([C@@H]([C@H](O%21)CO)O)O[C@H]%22[C@@H]([C@H]([C@@H]([C@H](O%22)CO)O)O)O)O)O)O)O)O)=O)C(C%16=O)=O)=O)CC(NCCNC%23=C(NCCNC(CCCCCO[C@H]%24[C@@H]([C@H]([C@@H]([C@H](O%24)CO)O)O[C@H]%25[C@@H]([C@H]([C@@H]([C@H](O%25)CO)O)O[C@H]%26[C@@H]([C@H]([C@@H]([C@H](O%26)CO)O)O[C@H]%27[C@@H]([C@H]([C@@H]([C@H](O%27)CO)O)O[C@H]%28[C@@H]([C@H]([C@@H]([C@H](O%28)CO)O)O[C@H]%29[C@@H]([C@H]([C@@H]([C@H](O%29)CO)O)O)O)O)O)O)O)O)=O)C(C%23=O)=O)=O)N=N1)CCC(=O)O)=O)CCC(N)=O)C)=O)CC=%30C=CC(=CC%30)O)CC(=O)O)=O)CC=%31C=CC=CC%31)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=%32C=CC(=CC%32)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]%33[C@H]([C@H]([C@@H]([C@H](O%33)CO)O)O)O[C@H]%34[C@H]([C@H]([C@@H]([C@H](O%34)CO)O)O)O[C@H]%35[C@H]([C@H]([C@@H]([C@H](O%35)CO)O)O)O)=O)=O)=O)=O</smiles> is A dendrimer macromolecule that is a conjugate between the tetravalent dendrimer hexasaccharide N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide and the glycopeptide N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3. Its functional parent is N-{beta-D-Man-(1->2)-beta-D-Man-(1->2)-beta-D-ManO[CH2]3S[CH2]2NHC(O)[CH2O]4C(O)[CH2]2S[CH2]2C(O)}-YGKDVKDLFDYAQE-NH-[CH2O]3[CH2]2C(O)NHC(CO2H)[CH2]4N3. Its functional parent is N(1),N(3)-bis[2-[bis(2-{[2-({2-[(2-{[6-(beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyl-(1->3)-beta-D-glucopyranosyloxy)hexanoyl]amino}ethyl)amino]-3,4-dioxocyclobut-1-en-1-yl}amino)ethyl]amino}-2-oxoethyl)amino]ethyl]-2-[2-(2-{2-[(prop-2-yn-1-yl)oxy]ethoxy}ethoxy)ethyl]malonamide. It is also related to or classified as dendrimer macromolecule.
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)O</smiles> is A member of the class of benzamides resulting from the formal condensation of the carboxy group of benzoic acid with the amino group of L-phenylalaninol. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is benzoic acid. Its functional parent is L-phenylalaninol. It is also related to or classified as secondary carboxamide . It is also related to or classified as primary alcohol . It is also related to or classified as benzamides.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)O)O)O</smiles> is a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-galactopyranose in which the galactose residue has beta-configuration at the anomeric centre. It is an oligosaccharide sulfate, a 2-acetamido-2-deoxy-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-6-O-sulfo-D-glucopyranose and a member of acetamides. It derives from a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc and a 4-deoxy-Delta(4)-beta-D-GlcpA. It is a conjugate acid of a beta-D-4-deoxy-Delta(4)-GlcpA-(1->3)-beta-D-GalpNAc6S(2-).
The molecule <smiles>O1C(C)=C(OS(=O)(=O)O)C(=O)C=C1</smiles> is maltol sulfate. Its functional parent is 3-hydroxy-2-methyl-4-pyrone. It is also related to or classified as aryl sulfate.
The molecule <smiles>C(CCCCCCCC(C(=O)[O-])O)CC</smiles> is A 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxydodecanoic acid. The major microspecies at pH 7.3. Its functional parent is dodecanoate. It is also related to or classified as 2-hydroxy fatty acid anion .
The molecule <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)C=2C=CC=CC2)(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anionresulting from the deprotonation of the carboxy group of N-benzoyl-L-phenylalanine. The major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion .
The molecule <smiles>CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O.CC(C)NC[C@@H](C1=CC(=CC(=C1)O)O)O.OS(=O)(=O)O</smiles> is an alkylammonium sulfate obtained by combining (R)-orciprenaline and sulfuric acid in a 2:1 ratio. It contains a (R)-orciprenaline(1+). It is an enantiomer of a (S)-orciprenaline sulfate.
The molecule <smiles>O(C(CCCCCCC/C=C\CCCCCCCC)=O)CC(COC(=O)CCCCCCCCC)O</smiles> is 1-decanoyl-3-oleoylglycerol. It is also related to or classified as diacylglycerol 28:1 . It is also related to or classified as 1,3-diglyceride .
The molecule <smiles>O[C@@H](CNC(=O)C1=CC(NC2COC2)=NC=N1)NC1CCC2=C(C1)C=CC=C2</smiles> is potent and selective PRMT5 inhibitor (Biotechne/Tocris, cat# 6516). It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N2C(=O)CN1C(=O)C3=CC=CC=C3F)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7R,8R)-4-[(2-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O([C@H]1N(C(=O)[C@@H](O)[C@@H]([C@@H]1C2=CC=CC=C2)C3=CC=CC=C3)C)C</smiles> is A 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone in which positions 3,4,5 and 6 have S,S,R,R stereochemistry, respectively. It has the role of plant metabolite. It is also related to or classified as 3-hydroxy-6-methoxy-1-methyl-4,5-diphenyl-2-piperidinone .
The molecule <smiles>C=1C(=CC=CC1)C(=O)N[C@H](COC([C@H](CC=2C=CC=CC2)NC(C=3C=CC=CC3)=O)=O)CC=4C=CC=CC4</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of N-benzoyl-L-phenylalanine with the hydroxy group of N-benzoyl-L-phenylalaninol. A metabolite found in several Pencillium and Aspergillus species, as well as in plants as a product of endophytic fungi. It has the role of antineoplastic agent. Its functional parent is N-benzoyl-L-phenylalaninol. Its functional parent is N-benzoyl-L-phenylalanine.  It is also related to or classified as carboxylic ester . It is also related to or classified as benzamides, L-phenylalanine derivative.
The molecule <smiles>C[C@@H](NC(=O)C)P(=O)(O)[O-]</smiles> is an organophosphonate oxoanion that is the conjugate base of [(1S)-1-acetamidoethyl]phosphonic acid, obtained by deprotonation of one of the phosphonate OH groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a [(S)-1-acetamidoethyl]phosphonic acid.
The molecule <smiles>N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)OC1OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O</smiles> is A glycosyl glycoside derivative consisting of a 2-amino-2-deoxy-D-glucopyranose residue and a D-galactopyranose residue joined in sequence by a (1<->1) glycosidic bond. Its functional parent is D-Glcp-(1<->1)-D-Galp. It is also related to or classified as primary amino compound, glycosyl glycoside derivative.
The molecule <smiles>[H]OB([O-])O[H]</smiles> is dihydrogenborate. It is a conjugate acid of hydrogenborate. It is also related to or classified as borate ion.
The molecule <smiles>CSc1nc(NC(=O)N[C@@H]([C@@H](C)O)C(O)=O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1</smiles> is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. Its functional parent is adenosine. It is also related to or classified as N-(adenosin-N(6)-ylcarbonyl)threonine, L-threonine derivative.
The molecule <smiles>C(NCC(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)N[C@H](C(N[C@H](C(=O)NCCOCCOCCOCCC(=O)N[C@H](C(=O)O)CCCCN=[N+]=[N-])CCC(=O)O)=O)CCC(N)=O)C)=O)CC=1C=CC(=CC1)O)CC(=O)O)=O)CC=2C=CC=CC2)=O)CC(C)C)CC(=O)O)=O)CCCCN)=O)C(C)C)CC(=O)O)=O)CCCCN)([C@H](CC=3C=CC(=CC3)O)NC(CCSCCC(OCCOCCOCCOCCC(NCCSCCCO[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)=O)=O)=O)=O</smiles> is A glycopeptide that is the combined B- and T-cell epitope of Candida albicans cell wall beta1,2-mannotriose and the cell wall peptide Fba (derived from fructose-bisphosphate aldolase), the peptide moiety consisting of the amino acid sequence Tyr-Gly-Lys-Asp-Val-Lys-Asp-Leu-Phe-Asp-Tyr-Ala-Gln-Glu. It has the role of epitope. It is also related to or classified as azide . It is also related to or classified as glycopeptide .
The molecule <smiles>[C@]12([C@H](C[C@@]([C@H](C[C@H]3OC(C([C@@H]3[C@@H](C1)OC(=O)C(C)CC)=C)=O)C)(O2)O)O)C</smiles> is an organic heterocricyclic compound and germacranolide with formula C20H30O7 isolated from Viguiera linearis. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol .  It is also related to or classified as gamma-lactone .    It is also related to or classified as carboxylic ester . It is also related to or classified as organic heterotricyclic compound, bridged compound, cyclic hemiketal, germacranolide, sesquiterpenoid.
The molecule <smiles>CC(C)(CNC(=O)CC1CCC2(CC1)OC3(C4CC5CC(C4)CC3C5)OO2)N.C(=C\\C(=O)O)\\C(=O)O</smiles> is the maleic acid salt of arterolane. It is an antimalarial drug used as a fixed combination with piperaquine. It has a role as an antiplasmodial drug and an antimalarial. It contains an arterolane(1+).
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])CC=CCCCC=CCC=CCC</smiles> is (3E,8Z,11Z)-tetradecatrienoyl-CoA(4-). It is also related to or classified as trans-3-enoyl-CoA(4-) . It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) .
The molecule <smiles>S(O[C@@H]1[C@H](O)[C@@H](O)[C@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]2CO)OC[C@H]3O[C@@H](O)[C@H](NC(=O)C)[C@@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)O[C@@H]1CO)(O)(=O)=O</smiles> is [(2R,3R,4R,5R,6S)-6-[(2R,3S,4R,5R,6R)-5-Acetamido-6-[[(2R,3R,4R,5R,6R)-5-acetamido-3,6-dihydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-4-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate. It is also related to or classified as carbohydrates and carbohydrate derivatives.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)OCCCCCC(OC)=O)O)O)O)O)O</smiles> is A glycoside that consists of six beta-D-glucose residues  all linked sequentially (1->3) and linked at the reducing end glycosidically to a 5-(methoxycarbonyl)pentyl group. It has the role of epitope. It is also related to or classified as glycoside . It is also related to or classified as methyl ester . It is also related to or classified as hexasaccharide derivative.
The molecule <smiles>O=C([O-])C(NC(=O)C(NC(=O)CCC(NC(=O)C(NC(=O)C(OC1C(OC2OC(CO)C(O)C(O)C2NC(=O)C)C(OC(O)C1NC(=O)C)CO)C)C)C(=O)[O-])CCCC(C(=O)[O-])[NH3+])C</smiles> is major species at pH 7.3. It is also related to or classified as N-acetyl-D-glucosaminyl-N-acetylmuramoyl-L-alanyl-D-glutamyl-6-carboxy-L-lysyl-D-alanine(2-) .
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(OC)=C(O)C=C4)CO[C@@H]5O[C@H]([C@H](O)[C@@H](O)[C@H]5O)C</smiles> is isorhamnetin-3-O-rutinoside. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as glycosyloxyflavone . It is also related to or classified as trihydroxyflavone, disaccharide derivative.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)O[C@@](C)(CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(/C)\\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)CO)O)O)O</smiles> is an acyclic diterpene glycoside consisting of a 20-hydroxygeranyllinalool skeleton conjugated to a glucosyl residue at C-20 and a rhamnosylglucosyl moiety at C-3. It has a role as a metabolite. It is a disaccharide derivative and a diterpene glycoside.
The molecule <smiles>[Ca+2].O(C(C(O[H])(C([O-])=O)[H])(C([O-])=O)[H])[H]</smiles> is calcium tartrate. It is also related to or classified as tartrate salt, organic calcium salt.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)C4CC4</smiles> is cyclopropyl-[(8S,9S,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-10-(hydroxymethyl)-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>C=1(C=C(C=CC1O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O)CO)/C=C/C(=O)[O-])O</smiles> is A hydroxy monocarboxylic acid anion resulting from the deprotonation of the carboxy group of 4-O-beta-D-glucosyl-trans-caffeic acid. The major specides at pH 7.3. Its functional parent is trans-caffeate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O1C=2C(C(=O)C(OC3OC[C@H](O)[C@H](O)[C@H]3O)=C1C4=CC(O)=C(O)C=C4)=C(O)C=C(OC5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)C2</smiles> is quercetin 3-O-arabinoside 7-O-rhamnoside. It is also related to or classified as trihydroxyflavone, disaccharide derivative, quercetin O-glycoside.