mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-37494. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@@H](C12CN(C2)C(=O)CC3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2S,3S)-2-(hydroxymethyl)-6-[1-oxo-2-(3-pyridinyl)ethyl]-3-phenyl-N-propan-2-yl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(OCC(=O)COP(=O)([O-])[O-])CC(=O)CCCCC(C)C</smiles> is major species at pH 7.3. It is also related to or classified as 2-oxo-3-(phosphooxy)propyl medium-chain 3-oxoalkanoate .
The molecule <smiles>NC(CF)CCC(N)C(O)=O</smiles> is an ornithine derivative in which one of the hydrogens at position 5 is replaced by a fluoromethyl group. It is an irreversible inhibitor of ornithine aminotransferase. It has the role of EC 2.6.1.13 (ornithine aminotransferase) inhibitor.  It is also related to or classified as organofluorine compound . It is also related to or classified as ornithine derivative.
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-alpha-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosy and beta-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>CC(C(C1CN=C2C(N1)(C(=O)NC(=N2)N)O)O)O</smiles> is a tetrahydropterin that is 5,6,7,8-tetrahydrobiopterin carrying an additional hydroxy substituent at the 4a-position. It has a role as a human metabolite. It is a tetrahydropterin and a hemiaminal. It derives from a 5,6,7,8-tetrahydrobiopterin.
The molecule <smiles>COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1</smiles> is A monomethoxyflavone that is the 4'-methyl ether derivative of luteolin. It is a natural product isolated from citrus fruits which exhibits a range of pharmacological activities. It has the role of tropomyosin-related kinase B receptor agonist. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of vasodilator agent. It has the role of angiogenesis inhibitor. It has the role of bone density conservation agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of plant metabolite. It has the role of cardioprotective agent. Its functional parent is luteolin. It is a conjugate acid of diosmetin-7-olate. It is also related to or classified as monomethoxyflavone .  It is also related to or classified as 3'-hydroxyflavonoid . It is also related to or classified as trihydroxyflavone.
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 trans-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>Cl[Cu]Cl</smiles> is an inorganic chloride of copper in which the metal is in the +2 oxidation state. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is also related to or classified as copper molecular entity, inorganic chloride.
The molecule <smiles>C1=C[C@H]([C@H](C(=C1)CCC(=O)O)O)O</smiles> is a 3-(cis-5,6-dihydroxycyclohexa-1,3-dienyl)propanoic acid. It is a conjugate acid of a 3-[(5R,6S)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoate. It is an enantiomer of a 3-[(5S,6R)-5,6-dihydroxycyclohexa-1,3-dienyl]propanoic acid.
The molecule <smiles>CN(C)CCC1=CC=CC=C1N=NC1=CC=C(O)C(O)=C1</smiles> is an azobenzene whose structure comprises of benzene-1,2-diol and N,N-dimethyl-2-phenylethanamine linked by a N=N double bond. It is a photoswitchable dopamine agonist. It has the role of dopamine agonist. It is also related to or classified as azobenzenes . It is also related to or classified as catechols . It is also related to or classified as tertiary amino compound.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-18-hydroxyoctadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-18-hydroxyoctadec-2-enoic acid. It is a conjugate acid of an oscr#31(1-).
The molecule <smiles>C1=C[C@H]([C@H](O[C@@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2S,3R,6R)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[Cl-].CCC[NH2+]C(C)C(=O)Nc1ccccc1C</smiles> is the monohydrochloride salt of prilocaine. It has the role of local anaesthetic. It is also related to or classified as hydrochloride.
The molecule <smiles>CCC(=O)C1C(=O)CC(CC1=O)C(=O)O</smiles> is a 4-oxo monocarboxylic acid that is cyclohexanecarboxylic acid which is substituted by oxo groups at positions 3 and 5, and by a propanoyl group at position 4. A plant growth regulator, it is used (commonly as the corresponding calcium salt, known as prohexadione-calcium) as an anti-lodging agent in small-grain cereals. It has a role as an agrochemical, a plant growth regulator and a gibberellin biosynthesis inhibitor. It is a 4-oxo monocarboxylic acid and a beta-triketone. It is a conjugate acid of a prohexadione(2-).
The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@@H]3[C@@H](CO)O[C@@H](O[C@@H]4[C@@H](CO)O[C@@H](O[C@@H]5[C@@H](CO)OC(O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A pentasaccharide comprised of five D-glucose residues connected by beta(1->4) linkages. It is also related to or classified as pentasaccharide.
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@H]2C=C[C@@H]([C@@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2R,3S,6S)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>OC(S)=S</smiles> is carbonodithioic O,S-acid. It is also related to or classified as carbonodithioic acid, one-carbon compound.
The molecule <smiles>[H]C(=CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)c1ccccc1</smiles> is an acyl-CoA(4-) that is the tetraanion of cinnamoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CC[C@@H]1[C@@]([C@H]2[C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)OC)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)N[C@H](O2)COCCOC)C)(C)O</smiles> is the hemi-aminal resulting from the condensation of the erythromycin derivative (9S)-erythromycyclamine with 2-(2-methoxyethoxy)acetaldehyde. As the oxazine ring containing the hemi-aminal group is unstable under both acidic and alkaline conditions, dirithromycin functions as a more lipid-soluble prodrug for (9S)-erythromycyclamine. Administered as enteric coated tablets to protect it from acid catalysed hydrolysis in the stomach, it is used to treat respiratory tract, skin, and soft tissue infections caused by susceptible organisms. It has a role as a prodrug.
The molecule <smiles>[Zn+2].S(O[H])(=O)(=O)C1=C(C2=C(C=3[N-]C2=NC4=NC(=NC=5[N-]C(N=C6N=C(N3)C7=C6C(=C(C(S(O[H])(=O)=O)=C7[H])[H])[H])=C8C5C(=C(C(S(O[H])(=O)=O)=C8[H])[H])[H])C9=C4C(=C(C(S(O[H])(=O)=O)=C9[H])[H])[H])C(=C1[H])[H])[H]</smiles> is ZN(II) Phthalocyanine tetrasulfonic acid. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC[C@@H]1[C@@]2([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H](C(=O)[C@H](C(=O)O1)C)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)OC/C=C/C4=CC5=CC=CC=C5N=C4)C)C)NC(=O)O2)C</smiles> is a macrolide antibiotic which displays in vitro activity against both gram-positive and gram-negative bacteria and is currently under investigation for the treatment of community-acquired pneumonia. The US Food and Drug Administration (FDA) have also granted orphan drug designation to cethromycin for the treatment of anthrax prophylaxis, tularemia, and plague (PDB entry: 1NWX). It has a role as an antibacterial drug and a protein synthesis inhibitor. It is a macrolide antibiotic, a member of quinolines and a monosaccharide derivative.
The molecule <smiles>NC(N)=[Se]</smiles> is selenourea. Its functional parent is urea. It is also related to or classified as ureas, one-carbon compound.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(CC1)=O)O)C)C)CC(C)C</smiles> is Aspochalasin P. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>CC\C=C\CCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is tetraanion of trans-tetradec-11-enoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) .
The molecule <smiles>O1[C@@H](O[C@@H]([C@H](O)[C@H](O)CO)[C@H](O)CO)[C@H](O)[C@@H](O)[C@@H](O)[C@H]1CO</smiles> is A glycosyl alditol consisting of a beta-D-galactopyranose residue and a D-mannitol residue joined in sequence by a (1->3) glycosidic bond. Its functional parent is D-mannitol. Its functional parent is beta-D-galactose. It is also related to or classified as glycosyl alditol.
The molecule <smiles>[SeH]C([SeH])=[Se]</smiles> is carbonotriselenoic acid. It is also related to or classified as chalcocarbonic acid, one-carbon compound.
The molecule <smiles>C[S+](C)CC[C@@H](C(=O)[O-])[NH3+]</smiles> is a sulfonium compound that is a tautomer of S-methyl-L-methionine, arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is a tautomer of a S-methyl-L-methionine.
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)CO)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)CO)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@]7(C[C@@H]([C@H]([C@@H](O7)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O[C@@]9(C[C@@H]([C@H]([C@@H](O9)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is human Milk Oligosaccharide (HMO). It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@]([C@]3([C@H](C[C@]4([C@@H]5CC[C@H]6[C@]7([C@]5(C[C@]4([C@@H]3CN2C1)O)O[C@@]6([C@@H](CC7)O)O)C)O)O)O)(C)O</smiles> is a steroid consisting of cevane having an oxygen bridge between positions 4 and 9 and carrying seven additional hydroxy substituents. It has a role as an insecticide. It derives from a hydride of a cevane.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC1=C(C(=CC(=C1)C(=O)O)O)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a dihydroxybenzoic acid where the hydroxy groups are at the 4- and 5-positions together with a octaprenyl group at the 3-position. It is a conjugate acid of a 3,4-dihydroxy-5-all-trans-octaprenylbenzoate.
The molecule <smiles>C1=C[C@H]([C@@H](O[C@H]1CC(=O)NCCC2=CC=NC=C2)CO)NC(=O)C3=CC=C(C=C3)F</smiles> is 4-fluoro-N-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-pyridin-4-ylethylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound . It is also related to or classified as carbonyl compound.
The molecule <smiles>[H]C1(C(=O)NC=2C=NN(C2Cl)C)C(=O)N(C)CC1([H])C=3C=C(C=C(C3)C)C</smiles> is A member of the class of pyrrolidinones that is pyrrolidin-2-one substituted by methyl, (5-chloro-1-methyl-1H-pyrazol-4-yl)aminoacyl, and 3,5-dimethylphenyl groups at positions 1, 3, and 4, respectively (the 3S,4S-stereoisomer). It is a herbicide developed by Qingdao KingAgroot Chemical Compound Co. Ltd, China. It has the role of herbicide. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organochlorine compound . It is also related to or classified as pyrazoles, pyrrolidinone, methylbenzene, tertiary amino compound.
The molecule <smiles>CCCCCCCCCCCC(=O)O[C@H]1[C@@H](O[C@H]([C@@H]([C@@H]1O)OC(=O)/C=C/C2=CC=CC=C2)O[C@H]3[C@@H](O[C@H]([C@@H]([C@@H]3OC(=O)CCCCCCCCC)O)O[C@H]4[C@@H](O[C@@H]5[C@@H]([C@@H]4OC(=O)CCCCCCCCC[C@@H](O[C@H]6[C@H](O5)[C@H]([C@H]([C@H](O6)C)O)O)CCCCC)O)C)C)C</smiles> is a resin glycoside that is the tetrasaccharide derivative of jalapinolic acid. It has been isolated from Ipomoea batatas. It has a role as a metabolite. It is a cinnamate ester, a macrocyclic lactone, a resin glycoside, a tetrasaccharide derivative, a dodecanoate ester and a decanoate ester. It derives from a trans-cinnamic acid and a jalapinolic acid.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)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)NC(=O)C)O)CO)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> is human milk oligosaccharide (HMO. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1[C@@H](C(=O)OC[C@@H](C(=O)OC[C@@H](C(=O)O1)NC(=O)C2=C(C(=CC=C2)O)O)NC(=O)C3=C(C(=CC=C3)O)[O-])NC(=O)C4=C(C(=CC=C4)O)O</smiles> is a phenolate anion that is the conjugate base of enterobactin, obtained by deprotonation of one of the phenolic hydroxy groups. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a siderophore and a bacterial metabolite. It is a conjugate base of an enterobactin.
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)c1c(C)onc1-c1ccccc1)C(O)=O</smiles> is A penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has the role of antibacterial agent. It has the role of antibacterial drug. It is a conjugate acid of oxacillin(1-). It is also related to or classified as penicillin .
The molecule <smiles>OCC(=O)[C@@H](O)[C@H](O)[C@H](O)C([O-])=O</smiles> is the straight-chain keto form of D-fructuronate. It is also related to or classified as D-fructuronate .
The molecule <smiles>FC(F)(F)C=1N=CN(N1)C2=NC(OC3=CC=CC(=C3)C(F)(F)F)=C(C=C2)CC</smiles> is A member of the class of pyridines that is pyridine substituted by 3-(trifluoromethyl)phenoxy, ethyl, and 3-(trifluoromethyl)-1H-1,2,4-triazol-1-yl groups at positions 2, 3, and 6, respectively. It is a herbicide developed by Qingdao KingAgroot Chemical Compound Co. Ltd, China. It has the role of herbicide. It is also related to or classified as pyridines, aromatic ether, triazoles, (trifluoromethyl)benzenes.
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)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9S,10S)-16-benzamido-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-methyl-4-pyridinecarboxamide. 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)C</smiles> is an alkane that is butane substituted by a methyl group at positions 2 and 3. It is an alkane and a volatile organic compound. It derives from a hydride of a butane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)O[C@@H]5[C@H](OC([C@@H]([C@H]5O)O)O)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)NC(=O)C)O)CO)O)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]([C@H](O9)CO)O)O)O)NC(=O)C)O)CO)O[C@H]%10[C@@H]([C@H]([C@H]([C@H](O%10)CO)O)O)O)O</smiles> is human milk oligosaccharide (HMO). It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCC/C=C/CCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion resulting from the deprotonation of the carboxy group of petroselaidic acid. The major species at pH 7.3. It is a long-chain fatty acid anion and an unsaturated fatty acid anion. It is a conjugate base of a petroselaidic acid.
The molecule <smiles>NC(NCCC[C@H]([NH3+])C([O-])=O)=NO</smiles> is zwitterionic form of N(5)-[amino(hydroxyimino)methyl]-L-ornithine having an anionic carboxy group and a protonated alpha-amino group. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>Cl.[H]C(O)(C=1C=CN=C2C=CC(OC)=CC21)C3([H])N4CCC([H])(C3)C([H])(C=C)C4.O</smiles> is quinidine hydrochloride monohydrate. It has the role of potassium channel blocker. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C3=C(OC(C(O)C3=O)C4=CC(O)=C(O)C=C4)C=C(OC)C2)CO</smiles> is Tetrahydroxy-methoxy-flavanone (dihydrorhamnetin) hexoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O</smiles> is a flavanone glycoside that is (+)-taxifolin substituted by a beta-D-xylopyranosyl residue at position 3. It has a role as a metabolite. It is a beta-D-xyloside, a member of 3'-hydroxyflavanones, a flavanone glycoside, a monosaccharide derivative and a tetrahydroxyflavanone. It derives from a (+)-taxifolin and a beta-D-xylose.
The molecule <smiles>[H][C@]12CN3C4=C([C@@H](COC(N)=O)[C@@]3(OC)[C@@]1([H])N2)C(=O)C(NCCSSC1=CC=C(C=C1)[N+]([O-])=O)=C(C)C4=O</smiles> is an organic disulfide that is mitomycin C in which the amino group at position 7 is replaced by a {2-[(4-nitrophenyl)disulfanyl]ethyl}amino group. It is a derivative of mitomycin C with activity against a range of tumour cell lines and xenografts. It has the role of antineoplastic agent. Its functional parent is mitomycin C. It is also related to or classified as organic disulfide . It is also related to or classified as C-nitro compound.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the 1-acyl group is tetradecanoyl while the 2- and 3-acyl groups are hexadecanoyl. It has a role as a human blood serum metabolite. It is a triacyl-sn-glycerol and a triacylglycerol 46:0. It derives from a tetradecanoic acid and a hexadecanoic acid.
The molecule <smiles>C[C@@H](C([O-])=O)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is pentaanion of (S)-methylmalonyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of human metabolite. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>O1C2=C(C(=O)C(OC)=C1C3=CC(OC)=C(OC)C=C3)C(OC)=CC(OC)=C2OC</smiles> is 3,3',4',5,7,8-Hexamethoxyflavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C1=CC=C(C(=C1)CNC(=O)C[C@@H]2C=C[C@H]([C@H](O2)CO)NC(=O)C3=NC=CN=C3)F</smiles> is N-[(2S,3R,6R)-6-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]-2-(hydroxymethyl)-3,6-dihydro-2H-pyran-3-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>C[C@H](CCC(=O)[O-])[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C(=O)C[C@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid acid anion that is the conjugate base of 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 3beta-hydroxy-7-oxo-5beta-cholan-24-oic acid.
The molecule <smiles>C[C@]1(CC[C@H]2[C@H]1C[C@H]3[C@@H](CC2=C)OC(=O)C3=C)O</smiles> is a sesquiterpene lactone that is the C-8 epimer of inuviscolide. It has been isolated from the aerial parts of Inula hupehensis. It has a role as an anti-inflammatory agent and a plant metabolite. It is a gamma-lactone, an organic heterotricyclic compound, a sesquiterpene lactone and a tertiary alcohol.
The molecule <smiles>CCN1\C(SC2=CC=C(OC(C)=O)C=C12)=C\C(C)=O</smiles> is A member of the class of benzothiazoles that is 2,3-dihydro-1,3-benzothiazole substituted by 2-oxopropylidene, ethyl, and acetyloxy groups at positions 2, 3 and 5, respectively. It is the prodrug of INDY. It has the role of antineoplastic agent. It has the role of prodrug. Its functional parent is INDY.  It is also related to or classified as acetate ester . It is also related to or classified as enone . It is also related to or classified as benzothiazoles.
The molecule <smiles>C[C@@H]1CC(=O)[C@]2([C@@H](O1)O[C@@H]3[C@H]([C@@H]([C@@H]([C@@H]([C@H]3O2)[NH2+]C)O)[NH2+]C)O)O</smiles> is an organic cation obtained by protonation of the secondary amino groups of spectinomycin. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a spectinomycin and a spectinomycin(1+).
The molecule <smiles>NC(=O)N[C@@H](CC([O-])=O)C([O-])=O</smiles> is an N-carbamoyl-L-alpha-amino acid anion obtained by deprotonation of the carboxy groups of N-carbamoyl-L-aspartic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as N-carbamoyl-L-alpha-amino acid anion .
The molecule <smiles>CC(C)CNC(=O)\C=C\c1ccc2OCOc2c1</smiles> is Fagaramide. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=CS4</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(thiophen-2-ylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>SC(S)=S</smiles> is carbonotrithioic acid. It is a conjugate acid of hydrogen trithiocarbonate. It is also related to or classified as chalcocarbonic acid, thiocarbonyl compound, one-carbon compound.
The molecule <smiles>CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)CO)O)O</smiles> is a kaempferol O-glucoside that is the 2''-acetyl derivative of astragalin (kaempferol 3-O-glucoside). Isolated from the aerial parts of Delphinium staphisagria, it exhibits trypanocidal activity. It has a role as a trypanocidal drug and a plant metabolite. It is a trihydroxyflavone, an acetate ester, a beta-D-glucoside, a monosaccharide derivative and a kaempferol O-glucoside. It derives from a kaempferol 3-O-beta-D-glucoside.
The molecule <smiles>N[C@@H](CC1=CC=C2NC3=CC=CC=C3C(=O)C2=C1)C(O)=O</smiles> is an L-alanine derivative that is L-alanine in which one of the methyl hydrogens is substituted by an acridonyl group. It is a flourescent probe used for monitoring conformational changes in proteins. It has the role of fluorescent probe. It is also related to or classified as organic heterotricyclic compound, acridone derivatives, L-alanine derivative.