mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O=C1N2C(C(=O)NC1CC3=CC=CC=C3)CCC2</smiles> is Cyclo(D-Phe-L-Pro). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C3OC=C(C4=CC=C(OC5OCC(O)(C5O)CO)C=C4)C(=O)C3=C(O)C2)CO</smiles> is Genistein 7-O-glucoside-4'-O-apioside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C/C/1=C\\CC[C@@](/C=C/[C@](CCC2=C[C@@H](C1)OC2=O)(C(C)C)O)(C)OC</smiles> is a cembrane diterpenoid that is cembra-2E,7E,11Z-trien-20,10-olide substituted by a hydroxy group at position 1 and a methoxy group at position 4. It has been isolated from the leaves of natural product found in Croton gratissimus. It has a role as a metabolite. It is a cembrane diterpenoid, a diterpene lactone, an ether, a macrocycle and a tertiary alcohol.
The molecule <smiles>C1C=CN(C=C1C(=O)N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a pyridine nucleoside consisting of 1,4-dihydronicotinamide with a beta-D-ribofuranosyl moiety at the 1-position. It is a dihydropyridine and a pyridine nucleoside.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC([O-])=O</smiles> is an acyl-CoA oxoanion that is the pentaanion of adipoyl-CoA, arising from deprotonation of the phosphate, diphosphate and carboxylic acid OH groups. It is also related to or classified as omega-carboxy-(fatty acyl)-CoA(5-) . It is also related to or classified as omega-carboxyacyl-CoA(5-) .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNC(=O)COCC(=O)NCCNC1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])NC2CC(N(C(C2)(C)C)[O])(C)C)OC(=O)CCCCCCCCCCCCCCC</smiles> is an aminoxyl (nitroxide) free radical dipalmitoyl glycerophosphoethanolamine derivative used as a hapten in immunological investigations. It is a member of aminoxyls and a glycerophospholipid.
The molecule <smiles>CC(OS(=O)(=O)c1ccc(cc1)[N+]([O-])=O)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a [1-(4-nitrophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, C-nitro compound, arenesulfonate ester.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCCN(CC)CC</smiles> is A 17-oxo steroid that is dehydroepiandrosterone in which the hydroxy group at position 3beta is replaced by a 2-(diethylamino)ethoxy group. It is a cholesterol biosynthesis inhibitor and induces cataracts in rats. It has the role of nicotinic antagonist. It has the role of EC 1.3.1.72 (Delta(24)-sterol reductase) inhibitor. It has the role of sterol biosynthesis inhibitor. Its functional parent is dehydroepiandrosterone. It is also related to or classified as 17-oxo steroid . It is also related to or classified as ether . It is also related to or classified as tertiary amino compound.
The molecule <smiles>CC1=C(O)C(=O)c2c(O)c(O)c(C)c(O)c2C1=O</smiles> is A naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has the role of metabolite. It has the role of antibacterial agent. It has the role of protease inhibitor.  It is also related to or classified as phenols . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>[C@H]1([C@@H]([C@@H]([C@H]([C@@H]([C@H]1OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)O</smiles> is octaanion of 1D-myo-inositol 3,4,5,6-tetrakisphosphate arising from global deprotonation of the acidic phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a 1D-myo-inositol 3,4,5,6-tetrakisphosphate.
The molecule <smiles>O=C1OC(=CC2=C1/C(=C/C3=CC(O)=C(O)C=C3)/[C@](OC)(C)O2)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methylinoscavin B. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CC(Oc1ccc(Cl)cc1)C(O)=O</smiles> is CPP. It has the role of phenoxy herbicide. It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCCCCCCCN1C(=O)C=CS1</smiles> is a member of the class of 1,2-thiazole that is 1,2-thiazol-3-one substituted on the nitrogen (position 2) by an octyl group. A fungicide and antibacterial agent, it is used for treatment of canker and other fungal and bacterial diseases in fruit trees. It is no longer approved for use within the European Union. It has a role as an environmental contaminant, a xenobiotic, an antifungal agrochemical and an antibacterial agent.
The molecule <smiles>CC(OS(=O)(=O)c1ccc(Cl)cc1)C1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a [1-(4-chlorophenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, arenesulfonate ester, monochlorobenzenes.
The molecule <smiles>[H][C@]1(OC[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1CC[C@]23C[C@]22CC[C@]4(C)[C@]([H])([C@@H](O)C[C@@]4(C)[C@]2([H])C[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@]3([H])C1(C)C)[C@@]1(C)CC[C@H](O1)C(C)(C)O</smiles> is A pentacyclic triterpenoid that is cycloastragenol having  beta-D-xylopyranosyl and beta-D-glucopyranosyl residues attached at positions O-3 and O-6 respectively. It is isolated from Astragalus membranaceus var mongholicus. It has the role of antioxidant. It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of pro-angiogenic agent. It has the role of plant metabolite. Its functional parent is cycloastragenol. It is also related to or classified as pentacyclic triterpenoid, triterpenoid saponin.
The molecule <smiles>O=C(O[C@H]1[C@]2(O[C@@]([C@@H]1O)(O[C@@H]([C@@]2(O)C(=O)O)C(=O)O)CCC(=C)C(O)C(CO)CC3=CC=CC=C3)C(=O)O)/C=C/[C@H](C[C@H](CC)C)C</smiles> is Squalestatin S3. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1[C@H](C2=C(C=C(C=C2O)O)[C@@H]3[C@H](OC4=CC(=CC1=C34)O)C5=CC=C(C=C5)O)C6=CC=C(C=C6)O</smiles> is a heterotetracyclic stilbenoid that is a homodimer obtained by cyclodimerisation of resveratrol. It has a role as a plant metabolite and a lipoxygenase inhibitor. It is a polyphenol, a stilbenoid and an organic heterotetracyclic compound. It derives from a resveratrol.
The molecule <smiles>CC1=CC(=O)C(=CN1)C(=O)N[C@H](C2=CC=C(C=C2)O)C(=O)N[C@H]3[C@@H]4N(C3=O)C(=C(CS4)CSC5=NN=NN5C)C(=O)O</smiles> is a third-generation cephalosporin antibiotic with [(1-methyl-1H-tetrazol-5-yl)sulfanyl]methyl and (R)-2-{[(4-hydroxy-6-methylpyridin-3-yl)carbonyl]amino}-2-(4-hydroxyphenyl)acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It has a broad spectrum of antibacterial activity. It has a role as an antibacterial drug. It is a cephalosporin and a carboxylic acid. It is a conjugate acid of a cefpiramide(1-).
The molecule <smiles>[H][C@]12CC[C@]3(C)C(O)CC[C@@]3([H])[C@]1([H])CCc1cc(O)ccc21</smiles> is A 3-hydroxy steroid that is estra-1,3,5(10)-triene substituted by hydroxy groups at positions 3 and 17. It has the role of estrogen. It has the role of human metabolite. It is also related to or classified as phenolic steroid . It is also related to or classified as 17-hydroxy steroid, 3-hydroxy steroid.
The molecule <smiles>CC(=CCC/C(=C/CC1=C(C=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)/C)C</smiles> is a tetrahydroxyflavone that is flavonol substituted by additional hydroxy groups at positions 5, 7 and 3', a methoxy group at position 4' and a geranyl group at position 2'. It has been isolated from the twigs of Morus nigra. It has a role as a plant metabolite. It is a tetrahydroxyflavone, a member of flavonols and a monomethoxyflavone. It derives from a flavonol.
The molecule <smiles>[H][C@@]12CCC(C)=C3C(=O)C=C(C)[C@]3([H])[C@@]1([H])OC(=O)[C@@H]2C</smiles> is A sesquiterpene lactone that is (3R,3aS,9aS,9bS)-3,3a,4,5,9a,9b-hexahydroazuleno[4,5-b]furan-2,7-dione carrying three additional methyl substituents at positions 3, 6 and 9. It has the role of nitric oxide synthase activator. It has the role of plant metabolite. It is also related to or classified as sesquiterpene lactone, azulenofuran.
The molecule <smiles>CC1(C)CC(CCOS(=O)(=O)c2ccccc2)C(=O)O1</smiles> is A butan-4-olide having a 2-(phenylsulfonyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as benzenesulfonate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C/c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is cis-4-coumaric acid. Its functional parent is trans-4-coumaric acid. Its functional parent is (3beta)-3,27-dihydroxyolean-12-en-28-oic acid.   It is also related to or classified as diester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2R,3R)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CN1CCN(CC1)C(=O)OC2C3=NC=CN=C3C(=O)N2C4=NC=C(C=C4)Cl</smiles> is a pyrrolo[3,4-b]pyrazine compound having a 4-methylpiperazine-1-carboxyl group at the 5-position, a 5-chloropyridin-2-yl group at the 6-position and an oxo-substituent at the 7-position. It has a role as a central nervous system depressant and a sedative. It is a pyrrolopyrazine and a monochloropyridine.
The molecule <smiles>O=C1NC2=C(C(=O)C[C@H]3[C@]1([C@@]4([C@](O)(C5=CC(=O)[C@@H]6O[C@]5(OC6(C)C)CC4)CC3)C)C)C=C(CC=C(C)C)C(=C2)CC=C(C)C</smiles> is Shearinine J. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O[Fe]=O.O[Fe]=O.[Zn]</smiles> is a mixed metal oxide with formula Fe2O4Zn. It is a mixed metal oxide, a zinc coordination entity and an iron coordination entity. It contains an iron(3+).
The molecule <smiles>CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)[C@@H]3CC(=O)C4=C(C=C(C(=C4O3)CC=C(C)C)O)O)C</smiles> is a dihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5 and 7, prenyl groups at positions 8 and 3' and a 6,6-dimethyl-3,6-dihydro-2H-pyran ring fused across positions 4' and 5'. Isolated from the stem barks of Maackia amurensis, it exhibits cytotoxicity against human cancer cell lines. It has a role as a metabolite and an antineoplastic agent.
The molecule <smiles>C/C(=C/C=C(\\C(=O)O)/[O-])/C(=O)CC[C@H]1[C@@H]2CCC(=O)[C@]2(CCC1=O)C</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a 3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oic acid.
The molecule <smiles>COc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 2-[(4-methoxyphenylsulfonyl)oxy]ethyl group at the 3-position and two methyl substituents at the 5-position. It is also related to or classified as butan-4-olide, arenesulfonate ester.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2S,3R,4R)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(CO)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at 3beta and 27-positions and a carboxy group at position 28. It is also related to or classified as diol . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>CC(C)CC(C1(CCC1)C2=CC=C(C=C2)Cl)N(C)C</smiles> is an organochlorine compound and a tertiary amino compound. It has a role as an anti-obesity agent and a serotonin uptake inhibitor.
The molecule <smiles>S(=O)=C(N)/C=C/CCCCCCCCCCC(C)C</smiles> is Sulfinemycin. It is also related to or classified as sulfoxide . It is also related to or classified as thiocarbonyl compound.
The molecule <smiles>O1C(OC2=C(O)C=3OC(=O)C=CC3C=C2)C(O)C(O)C(O)C1C(O)=O</smiles> is 3,4,5-trihydroxy-6-[(8-hydroxy-2-oxo-2H-chromen-7-yl)oxy]oxane-2-carboxylic acid.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3=CN=CC=C3)CNC(=O)C4=CC=CC=N4</smiles> is N-[[(2S,3R,4S)-4-(hydroxymethyl)-3-phenyl-1-(3-pyridinylmethyl)-2-azetidinyl]methyl]-2-pyridinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-hydroxydecanoic acid. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It derives from a decanoic acid and a (S)-3-hydroxydecanoic acid. It is a conjugate acid of a (S)-3-hydroxydecanoyl-CoA(4-).
The molecule <smiles>C[C@@H](C(=O)OC[C@@H](O)[C@H](O)[C@H](O)CO)c1c[nH]c2ccccc12</smiles> is an indolyl carboxylate ester obtained by formal condensation of one of the primary hydroxy groups of D-arabinitol with the carboxy group of (2R)-2-(indol-3-yl)propanoic acid. It has the role of plant growth regulator. It has the role of plant metabolite. It has the role of fungal metabolite. Its functional parent is D-arabinitol. It is also related to or classified as indolyl carboxylate ester, pentitol derivative.
The molecule <smiles>Cc1ccc(cc1)S(=O)(=O)OCCC1CC(C)(C)OC1=O</smiles> is A butan-4-olide having a 2-(tosyloxy)ethyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as tosylate ester . It is also related to or classified as butan-4-olide.
The molecule <smiles>COc1ccc(cc1OC)[C@@H]1CCc2c(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)cc2O1</smiles> is A  flavan glycoside that is (2S)-flavan substituted by a hydroxy group at position 7, methoxy groups at positions 3' and 4' and a beta-D-glucopyranosyloxy group at position 5 respectively. It has the role of plant metabolite. Its functional parent is (2S)-flavan. It is also related to or classified as beta-D-glucoside . It is also related to or classified as monosaccharide derivative, hydroxyflavan, methoxyflavan, flavan glycoside.
The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(COC(=O)\C=C\c3ccc(O)cc3)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](OC(=O)\C=C\c4ccc(O)cc4)C(C)(C)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is A pentacyclic triterpenoid  that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has the role of metabolite. It has the role of antineoplastic agent. Its functional parent is trans-4-coumaric acid. Its functional parent is (3beta)-3,27-dihydroxyolean-12-en-28-oic acid.   It is also related to or classified as diester . It is also related to or classified as monocarboxylic acid, pentacyclic triterpenoid.
The molecule <smiles>[H][C@@]12CCC(=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC=C2C[C@H](CC[C@]12C)OCC[NH+](CC)CC</smiles> is A tertiary ammonium ion that is the conjugate acid of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one arising from the protonation of the tertiary amino group. Major microspecies at pH 7.3. It is a conjugate acid of 3beta-(2-diethylaminoethoxy)androst-5-en-17-one. It is also related to or classified as tertiary ammonium ion .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-36:5 in which the alkyl and acyl groups specified at positions 1 and 2 are hexadecyl and (5Z,8Z,11Z,14Z,17Z)-eicosapentaenoyl respectively. It is a phosphatidylcholine O-36:5 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid.
The molecule <smiles>S1C(C(C(=O)O)N2C1C(NC(=O)CC3=CC=CC=C3)C2=O)(C)C.O=CC1(O)C(OC2OC(C(O)C(C2NC)O)CO)C(OC3C(O)C(O)C(N=C(N)N)C(C3N=C(N)N)O)OC1C</smiles> is Penicillin-Streptomycin Solution (100X). It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1=C(C(=O)OC2=C1C=CC(=C2)OC3=NC=CC=N3)CC4=C(C(=NC=C4)NS(=O)(=O)NC)F</smiles> is a member of the class of coumarins that is 4-methyl-7-[(pyrimidin-2-yl)oxy]coumarin carring an additional [2-[(methylaminosulfonyl)amino]-3-fluoropyridin-4-yl]methyl substituent at position 3. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor and an antineoplastic agent. It is an aryloxypyrimidine, a member of coumarins, a member of pyridines, an organofluorine compound and a member of sulfamides.
The molecule <smiles>C[C@@H](OC(=O)c1c(C)c[nH]c1C)C1=CC[C@@]23OCCN(C)C[C@@]12C[C@@H](O)[C@]12O[C@@]4(O)CC[C@@]1(C)[C@H](CC=C32)C4</smiles> is Batrachotoxin. It has the role of toxin. It has the role of neurotoxin. It is also related to or classified as steroid .
The molecule <smiles>C1=C(C=C(C(=C1O)O)O)[C@@H]2[C@H](C(=O)C3=C(C=C(C=C3O2)O)O)O</smiles> is an optically active form of dihydromyricetin having (2R,3R)-configuration. It has a role as a metabolite, an antioxidant and an antineoplastic agent. It is a secondary alpha-hydroxy ketone and a dihydromyricetin. It is an enantiomer of a (-)-dihydromyricetin.
The molecule <smiles>C[C@@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCC[C@@H](N)C(O)=O)NC(=O)CC[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(O)(=O)OP(O)(=O)OC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)[C@@H]1NC(C)=O)C(O)=O)C(O)=O</smiles> is an undecaprenyldiphospho-N-acetylmuramoyl peptide in which the peptide element is L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine. It is a conjugate acid of undecaprenyldiphospho-N-acetylmuramoyl-L-alanyl-D-gamma-glutamyl-meso-2,6-diaminopimeloyl-D-alanyl-D-alanine(4-). It is also related to or classified as undecaprenyldiphospho-N-acetylmuramoyl peptide.
The molecule <smiles>C1CC1C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=NC=CN=C5</smiles> is (6S,7S,8S)-7-[4-(2-cyclopropylethynyl)phenyl]-8-(hydroxymethyl)-4-[oxo(2-pyrazinyl)methyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2ccc(c(O)c2)-c2c(O)c3ccc(O)cc3oc2=O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which a beta-D-glucopyranosyl residue is attached at position 4' of asphodelin A via a glycosidic linkage. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifungal agent. Its functional parent is asphodelin A. It is also related to or classified as beta-D-glucoside . It is also related to or classified as polyphenol, hydroxycoumarin.
The molecule <smiles>O1C(OC2C(O)C(OC3OCC(O)(C)C(C3O)NC)C(N)CC2N)C(N)CCC1C(N)C</smiles> is Gentamicin C2a. It is also related to or classified as glycoside . It is also related to or classified as amino cyclitol.
The molecule <smiles>CC1(C=CC2=C3C(=C(C(=C2O1)OC)O)C(=O)C4=C(O3)C(=C(C=C4OC)OC)OC)C</smiles> is a member of the class of pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by a hydroxy group at position 6, methoxy groups at positions 5, 8, 10 and 11 and geminal methyl groups at position 3. Isolated from Garcinia rigida, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is an aromatic ether, a member of pyranoxanthones and a member of phenols.
The molecule <smiles>C[C@@H]1[C@H](OC2=CC(=C(C=C12)OC)OC)C3=CC(=C(C=C3)OC)O</smiles> is a member of the class of 1-benzofurans that is 2,3-dihydro-1-benzofuran substituted by methoxy groups at positions 5 and 6, a methyl group at position 3 and a 3-hydroxy-4-methoxyphenyl group at position 2. It is isolated from Pterocarpus santalinus. It has a role as a plant metabolite. It is a member of 1-benzofurans, a member of phenols and an aromatic ether.
The molecule <smiles>C[S+](C)CC(O)=O</smiles> is (carboxymethyl)(dimethyl)sulfonium. It is a conjugate acid of (dimethylsulfonio)acetate. It is also related to or classified as sulfonium compound.
The molecule <smiles>OC[C@H]1O[C@@H](Oc2cccc3C(=O)c4ccccc4C(=O)c23)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A monosaccharide derivative that is anthracene-9,10-dione substituted by a beta-D-glucopyranosyloxy group at position 1.  It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthraquinone, monosaccharide derivative.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@H](CCCN=C(N)N)C(=O)O)OC(=O)C2=CNC3=C2C=CC(=C3)O</smiles> is a N-acyl-D-amino acid, a D-arginine derivative, a member of guanidines, a heteroarenecarboxylate ester and a member of indoles. It has a role as a metabolite.
The molecule <smiles>CC(C)OC(=O)NC1=CC(=CC=C1)Cl</smiles> is a carbamate ester that is the isopropyl ester of 3-chlorophenylcarbamic acid. It has a role as a herbicide and a plant growth retardant. It is a carbamate ester, a member of benzenes and a member of monochlorobenzenes.
The molecule <smiles>Oc1ccc(c(O)c1)-c1c(O)c2ccc(O)cc2oc1=O</smiles> is A hydroxycoumarin that is 4,7-dihydroxy-2H-chromen-2-one substituted by a 2,4-dihydroxyphenyl group at position 3. It is isolated from the roots of Asphodelus microcarpus and exhibits antimicrobial activity against bacteria like Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa and fungal microorganisms like Candida albicans and Botrytis cinerea. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antifungal agent. It is also related to or classified as polyphenol, hydroxycoumarin.
The molecule <smiles>CC1(C)CC(CCCBr)C(=O)O1</smiles> is A butan-4-olide having a 3-bromopropyl group at the 3-position and two methyl substituents at the 5-position.  It is also related to or classified as organobromine compound . It is also related to or classified as butan-4-olide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)CC5=CC6=C(C=C5)OCO6</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9R,10S)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.