mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestanoid that consists of 3-oxocholest-4-ene bearing a hydroxy substituent at position 26. Its functional parent is cholest-4-en-3-one.  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 26-hydroxy steroid, cholestanoid.
The molecule <smiles>C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.C([C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O)O.[Ca+2]</smiles> is the calcium salt of (2xi)-D-gluco-heptonic acid. It is used as a calcium supplement for treatment of hypocalcaemia. It contains a (2xi)-D-gluco-heptonate.
The molecule <smiles>[H][C@@]1(CC=CC(=O)O1)C[C@@H]1C[C@@]2([H])C[C@@](O1)(Oc1c(C(=O)\C=C\c3ccccc3)c(O)cc(O)c21)\C=C\c1ccccc1</smiles> is A member of the class of chalcones isolated from the trunk barks of Cryptocarya obovata and has been shown to exhibit cytotoxicity against the KB cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as delta-lactone . It is also related to or classified as chalcones . It is also related to or classified as phenols . It is also related to or classified as cyclic ether.
The molecule <smiles>[Na+].[Na+].[Na+].CC(\C=C\C=C1\N(CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O)=C/C=C/C1=[N+](CCS([O-])(=O)=O)c2ccc(cc2C1(C)C)S([O-])(=O)=O</smiles> is an organic sodium salt which is the trisodium salt of tetrasulfocyanine acid. It is an in vivo near-IR fluorescent probe for tumour imaging. It has the role of fluorescent probe. It is also related to or classified as organic sodium salt.
The molecule <smiles>C(CC/C=C\\C/C=C\\C/C=C\\CC1C(O1)CCCC(=O)[O-])CCO</smiles> is an epoxy(hydroxy)icosatrienoate that is the conjugate base of 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-eicosatrienoic acid arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an omega-hydroxy fatty acid anion, an icosanoid anion, a polyunsaturated fatty acid anion and a hydroxy fatty acid anion. It derives from a 5,6-EET(1-). It is a conjugate base of a 5,6-epoxy-20-hydroxy-(8Z,11Z,14Z)-icosatrienoic acid.
The molecule <smiles>C1([C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is A linear mannotriose consisting of three D-mannopyranose units joined by beta(1->2)-linkages. It is also related to or classified as mannotriose.
The molecule <smiles>O1C(C(OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)C(O)C1OC3=C(OC=4C(C3=O)=C(O)C=C(O)C4)C5=CC(O)=C(O)C=C5)COC6OC(C(O)C(O)C6O)C</smiles> is 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4h-chromen-3-yl 6-o-(6-deoxyhexopyranosyl)-4-o-[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]hexopyranoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])C(C)=C(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@]1(C)CO[C@@H](CO)O2</smiles> is A triterpenoid saponin thatr is the beta-D-glucopyranosyl ester of 3,23-O-hydroxyethylidene-3beta,23-dihydroxyurs-12,19(20)-dien-28-oic acid. Isolated from Ilex oblonga, it exhibits activity against TMV. It has the role of antiviral agent. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as carboxylic ester . It is also related to or classified as oxacycle, triterpenoid saponin, monosaccharide derivative, hexacyclic triterpenoid.
The molecule <smiles>NC(CCC(O)=O)C=C</smiles> is A gamma-amino acid having a gamma-vinyl GABA structure. It is an irreversible inhibitor of gamma-aminobutyric 664 acid transaminase. It has the role of anticonvulsant. It has the role of EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor. It is also related to or classified as gamma-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a fatty acid anion 18:0 that is the conjugate base of octadecanoic acid (stearic acid). Stearates have a variety of uses in the pharmaceutical industry. It has a role as a human metabolite, a plant metabolite and a Saccharomyces cerevisiae metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion, a fatty acid anion 18:0 and a 2-saturated fatty acid anion. It is a conjugate base of an octadecanoic acid.
The molecule <smiles>O[C@@H]1Cc2c(O)cc(O)c(C3CCC(=O)N3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is 8-(2-Pyrrolidinone-5-yl)-(-)-epicatechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>CC(C)[C@H](N)C(=O)OCC(CO)OCn1cnc2c1[nH]c(N)nc2=O</smiles> is the L-valinyl ester of ganciclovir, into which it is rapidly converted by intestinal and hepatic esterases. It is a synthetic analogue of 2'-deoxyguanosine. It has the role of antiviral drug. It has the role of prodrug. Its functional parent is guanine. Its functional parent is ganciclovir. It is also related to or classified as purines, L-valyl ester.
The molecule <smiles>CC(=O)NC(CSC1=CC(=C(C=C1)NC(=O)C2=C(N=CC=C2)Cl)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a member of biphenyls, a member of monochlorobenzenes and a pyridinecarboxamide. It derives from a boscalid.
The molecule <smiles>[H]C(CC(O)=O)=CC(O)=O</smiles> is A pentenedioic acid that is pent-2-ene substituted by carboxy groups at positions 1 and 5. It has the role of human metabolite. It is a conjugate acid of glutaconate(1-). It is also related to or classified as pentenedioic acid.
The molecule <smiles>O[C@@H]1Cc2c(O)c(C3CCC(=O)N3)c(O)cc2O[C@@H]1c1ccc(O)c(O)c1</smiles> is 6-(2-Pyrrolidinone-5-yl)-(-)-epicatechin. It has the role of metabolite. It is also related to or classified as catechin .
The molecule <smiles>CC(C)C[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is an oligopeptide comprising pyroglutamyl, histidyl, tryptophyl, seryl, tyrosyl, D-tryptophyl, leucyl, arginyl, prolyl and glycinamide residues joined in sequence. It is an agonist analogue of gonadotropin-releasing hormone. It has the role of antineoplastic agent. It has the role of contraceptive drug. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as oligopeptide .
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C=O)O)O)N)O)O)N</smiles> is an aldehyde resulting from the oxidation of the primary hydroxy group of paromamine to the corresponding aldehyde. It is an aminoglycoside, a primary amino compound, a triamine and an aldehyde. It derives from a paromamine. It is a conjugate base of a 6'-oxoparomamine(3+).
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CC(C4=CC=CC=C4N)=O)=O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-aminobenzoylacetic acid. It has the role of bacterial metabolite. It is a conjugate acid of 2-aminobenzoylacetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(Oc2c(C)cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2-c2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(C)c2O)c1O</smiles> is Pyrolaside B. It has the role of metabolite. It is also related to or classified as oligosaccharide .
The molecule <smiles>CC1(C)O[C@@H]2CO[C@@]3(COS(N)(=O)=O)OC(C)(C)O[C@H]3[C@@H]2O1</smiles> is A hexose derivative that is 2,3:4,5-di-O-isopropylidene-beta-D-fructopyranose in which the hydroxy group has been converted to the corresponding sulfamate ester. It blocks voltage-dependent sodium channels and is used as an antiepileptic and for the prevention of migraine. It has the role of anticonvulsant. It has the role of sodium channel blocker. It is also related to or classified as sulfamate ester, cyclic ketal, ketohexose derivative.
The molecule <smiles>CCOCCN(C(=O)CCl)C(=C(C)C)C1=CC=CC=C1</smiles> is a monocarboxylic acid amide that is acetamide substituted by a chloro group at position 2 and a 2-ethoxyethyl and a 2-methyl-1-phenylprop-1-en-1-yl at the nitrogen atom. It is an agrochemical used as a herbicide. It has a role as a xenobiotic, an environmental contaminant, an agrochemical and a herbicide. It is an olefinic compound, an organochlorine compound, an ether and a monocarboxylic acid amide.
The molecule <smiles>O1[C@@H](OC2=CC=3O[C@@H](CC(=O)C3C=C2)C4=CC=C(O[C@@H]5O[C@@H]([C@@H](O)[C@H](O)[C@H]5O)CO)C=C4)[C@H](O)[C@](O)(C1)CO</smiles> is Liguiritigenin-7-O-beta-D-apiosyl-4'-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OC=1C=C(O)C=C2C1C=C(O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(C)=O)O)O)O)C(=[O+]2)C4=CC=C(O)C(=C4)O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-acetyl-beta-D-glucosyl residue attached at the 3-hydroxy position. It has the role of plant metabolite. Its functional parent is cyanidin cation. It is also related to or classified as beta-D-glucoside . It is also related to or classified as anthocyanin cation . It is also related to or classified as acetate ester . It is also related to or classified as monosaccharide derivative.
The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(C)=O</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of Aspergillus metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as pyridines, sesquiterpenoid, organic heterotetracyclic compound.
The molecule <smiles>Cc1ccc(cc1)C(=O)c1cc(O)c(O)c(c1)[N+]([O-])=O</smiles> is benzophenone substituted on one of the phenyl rings at C-3 and C-4 by hydroxy groups and at C-5 by a nitro group, and on the other phenyl ring by a methyl group at C-4. It is an inhibitor of catechol O-methyltransferase. It has the role of EC 2.1.1.6 (catechol O-methyltransferase) inhibitor. It has the role of antiparkinson drug.  It is also related to or classified as catechols . It is also related to or classified as benzophenones, 2-nitrophenols.
The molecule <smiles>C[C@]12C[C@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4CC(=O)OC4)O)CC[C@]5([C@@]3([C@@H](C[C@@H](C5)O)O)CO)O)O</smiles> is a hexahydroxy steroidal lactone that is the 20,22-dihydro derivative of ouabagenin. It is a 1-hydroxy steroid, an 11alpha-hydroxy steroid, a 14beta-hydroxy steroid, a 19-hydroxy steroid, a 3beta-hydroxy steroid and a 5beta-hydroxy steroid. It derives from an ouabagenin.
The molecule <smiles>CCCCCCCCCCCC[C@H](C)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 A (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methyltetradecanoic acid. It is a conjugate acid of (2S)-2-methyltetradecanoyl-CoA(4-). It is also related to or classified as (2S)-2-methylacyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA .
The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(C)=O)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of Aspergillus metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as pyridines, sesquiterpenoid, organic heterotetracyclic compound.
The molecule <smiles>Clc1ccc2nsnc2c1NC1=NCCN1</smiles> is 2,1,3-Benzothiadiazole substituted at C-4 by a Delta(1)-imidazolin-2-ylamino group and at C-4 by a chloro group.  It is an agonist at alpha2-adrenergic receptor sites. It has the role of alpha-adrenergic agonist. It has the role of muscle relaxant. It is also related to or classified as imidazoles, benzothiadiazole.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)O</smiles> is a 1-acyl-sn-glycerol 3-phosphate in which the 1-acyl substituent is specified as stearoyl (octadecanoyl). It has a role as a metabolite. It derives from an octadecanoic acid. It is a conjugate acid of a 1-stearoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(=O)CC)[C@@]3(C)Oc4cc(oc(=O)c4[C@H](O)[C@H]23)-c2cccnc2)[C@]1(C)COC(C)=O</smiles> is A sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of Aspergillus metabolite.    It is also related to or classified as acetate ester . It is also related to or classified as pyridines, sesquiterpenoid, organic heterotetracyclic compound.
The molecule <smiles>CCC[C@@]1(CCc2ccccc2)CC(O)=C([C@H](CC)c2cccc(NS(=O)(=O)c3ccc(cn3)C(F)(F)F)c2)C(=O)O1</smiles> is A pyridine-2-sulfonamide substituted at C-5 by a trifluoromethyl group and at the sulfonamide nitrogen by a dihydropyrone-containing m-tolyl substituent. It is an HIV-1 protease inhibitor. It has the role of HIV protease inhibitor. It has the role of antiviral drug. It is also related to or classified as sulfonamide .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is an N-acyl-1-O-beta-D-glucosyl-15-methylhexadecasphing-4-enine in which the acyl group has 24 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>Oc1cc(O)c2cc(O)c([o+]c2c1)-c1ccc(O)c(O)c1</smiles> is an anthocyanidin cation that is flavylium substituted at positions 3, 3', 4', 5 and 7 by hydroxy groups. It has the role of antioxidant. It has the role of metabolite. It has the role of neuroprotective agent. It is a conjugate acid of cyanidin(1-). It is also related to or classified as 5-hydroxyanthocyanidin .
The molecule <smiles>C[NH+](C)C[C@H]1CCCC[C@@]1(C2=CC(=CC=C2)OC)O</smiles> is an organic cation obtained by protonation of the tertiary amino group of (R,R)-tramadol. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (R,R)-tramadol. It is an enantiomer of a (S,S)-tramadol(1+).
The molecule <smiles>CCC(=O)OC[C@]1(C)[C@H](CC[C@@]2(C)[C@H]1C[C@H](OC(=O)CC)[C@@]1(C)Oc3cc(oc(=O)c3[C@H](O)[C@H]21)-c1cccnc1)OC(=O)CC</smiles> is A  sesquiterpenoid that consists of a heterotetracyclic system linked to a pyridine moiety. Isolated from the fungus, Aspergillus fumigatus, it exhibits inhibitory activity against  acyl-CoA:cholesterol acyltransferase 2. It has the role of acyl-CoA:cholesterol acyltransferase 2 inhibitor. It has the role of Aspergillus metabolite.   It is also related to or classified as carboxylic ester . It is also related to or classified as pyridines, sesquiterpenoid, organic heterotetracyclic compound.
The molecule <smiles>CC\C=C\CC(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](C(C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C(C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCC(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(N)=O</smiles> is A polypeptide that is a synthetic analogue of human GRF (Growth Releasing Factor) comprised of the 44 amino-acid sequence of human GRF with a hex-3-enoyl moiety attached to the tyrosine residue at the N-terminal part of the molecule. It is used to stimulate human GRF receptors. It is also related to or classified as polypeptide . It is also related to or classified as peptide hormone.
The molecule <smiles>CCCCCC(=O)O</smiles> is a C6, straight-chain saturated fatty acid. It has a role as a human metabolite and a plant metabolite. It is a straight-chain saturated fatty acid and a medium-chain fatty acid. It is a conjugate acid of a hexanoate.
The molecule <smiles>CC(C)=CCc1c2OC(C)(C)C=Cc2c(O)c2c1oc1cc(O)c(O)cc1c2=O</smiles> is A member of the class of  pyranoxanthones that is 2H,6H-pyrano[3,2-b]xanthen-6-one substituted by hydroxy groups at positions 5, 8 and 9, geminal methyl groups at position 2 and a prenyl group at position 12. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, pyranoxanthones.
The molecule <smiles>OC(=O)[C@@H](S)[C@@H](S)C(O)=O</smiles> is A sulfur-containing carboxylic acid that is succinic acid bearing two mercapto substituents at positions 2 and 3. A lead chelator used as an antedote to lead poisoning. It has the role of chelator. It is also related to or classified as dithiol, sulfur-containing carboxylic acid, dicarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCC(C)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</smiles> is a long-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-methylpalmitic acid, It is a methyl-branched fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a 3-methylpalmitoyl-CoA(4-).
The molecule <smiles>CC(C)=CCc1c(O)c2c(oc3c(O)c(O)ccc3c2=O)c2C=CC(C)(C)Oc12</smiles> is A member of the class of  pyranoxanthones that is 3H,7H-pyrano[2,3-c]xanthen-7-one substituted by hydroxy groups at positions 6, 10 and 11, geminal methyl groups at position 3 and a prenyl group at position 5. Isolated from Garcinia lancilimba, it exhibits inhibitory effects on human cancer cell line. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as polyphenol, pyranoxanthones.
The molecule <smiles>CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1</smiles> is A sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is substituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has the role of beta-adrenergic antagonist. It has the role of xenobiotic. It has the role of anti-arrhythmia drug. It has the role of environmental contaminant.  It is also related to or classified as sulfonamide . It is also related to or classified as secondary alcohol . It is also related to or classified as ethanolamines, secondary amino compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antineoplastic agent, an epitope, an antigen, an immunological adjuvant and an allergen. It derives from an alpha-D-galactose.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]3(CC1(C)C)[C@@H](Cn1c(O)nc4c(O)ncnc14)C(=O)C[C@]23[H]</smiles> is 6-(9'-Purine-6',8'-diolyl)-2beta-suberosanone. It has the role of metabolite. It is also related to or classified as oxopurine.
The molecule <smiles>[H][C@@]12CCCC[C@]1([H])CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc3ccccc3n1)[C@@H](C2)C(=O)NC(C)(C)C</smiles> is an aspartic acid derivative obtained by formal condensation of the primary amino group of (2S,3R)-4-[(3S,4aS,8aS)-3-(tert-butylcarbamoyl)octahydroisoquinolin-2(1H)-yl]-3-hydroxy-1-phenylbutan-2-ylamine with the carboxy group of N(2)(-quinolin-2-ylcarbonyl)-L-asparagine. An inhibitor of HIV-1 protease. It has the role of HIV protease inhibitor. It has the role of antiviral drug. It is also related to or classified as quinolines, L-asparagine derivative.
The molecule <smiles>C1=CC=NC(=C1)NS(=O)(=O)C2=CC=C(C=C2)NO</smiles> is a pyridine having a 4-hydroxyaminobenzenesulfonamido group at the 2-position. It has a role as a drug metabolite and an allergen. It is a member of pyridines and a sulfonamide. It derives from a sulfanilamide.
The molecule <smiles>O[C@@]12[C@@]([C@@](O)([C@@H](OC(=O)/C=C/C3=CC=C(O)C=C3)C1)C)(C(OC=C2C(OC)=O)O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[H]</smiles> is Methyl (1s,4ar,6s,7r,7as)-1-(beta-d-glucopyranosyloxy)-4a,7-dihydroxy-6-{[(2e)-3-(4-hydroxyphenyl)-2-propenoyl]oxy}-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate. It is also related to or classified as glycoside . It is also related to or classified as iridoid monoterpenoid.
The molecule <smiles>C1=CC(=C(C(=C1)O)C([O-])=O)O</smiles> is A dihydroxybenzoate that is the conjugate base of 2,6-dihydroxybenzoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as dihydroxybenzoate . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[H][C@@]1(CO[C@@]([H])(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(O)=O)[C@]2(C)CO)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is Pulsatilla saponin D. It has the role of metabolite. It is also related to or classified as triterpenoid .
The molecule <smiles>C#CCN[C@@H]1CCc2ccccc12</smiles> is an indane that consists of 1-aminoindane bearing an N-propargyl substituent. A selective, irreversible monoamine oxidase-B inhibitor. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of neuroprotective agent. It is also related to or classified as secondary amine .  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as indanes.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[NH3+])O</smiles> is a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion obtained by transfer of a proton from the amino to the phosphate group of 1-stearoyl-sn-glycero-3-phosphoethanolamine. It is a lysophosphatidylethanolamine zwitterion 18:0 and a 1-acyl-sn-glycero-3-phosphoethanolamine zwitterion. It is a tautomer of a 1-stearoyl-sn-glycero-3-phosphoethanolamine.
The molecule <smiles>CC1=CC=C(CO)C=C1</smiles> is A methylbenzyl alcohol in which the methyl substituent is para to the hydroxymethyl group. It has the role of fragrance. It has the role of xenobiotic metabolite. It is also related to or classified as methylbenzyl alcohol, toluenes.
The molecule <smiles>CC(C)\C=C1NC(=O)C=C/1C</smiles> is Pulchellalactum. It has the role of metabolite. It is also related to or classified as pyrroline .