mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CO[C@H]1CC(=O)C([C@H]2OC(=O)C(=C)[C@@H]2CCC(C)=O)=C1C</smiles> is A sesquiterpene lactone that is isosecotanapartholide in which the hydroxy group at position 3 is replaced by a methoxy group. Isolated from Artemisia iwayomogi and Tanacetum cilicicum, it acts as an inhibitor of nitric oxide synthase. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor.  It is also related to or classified as ether .  It is also related to or classified as enone . It is also related to or classified as butan-4-olide, sesquiterpene lactone, methyl ketone.
The molecule <smiles>O[C@H](COP(O)(O)=O)[C@H](O)[C@@H](O)C(=O)COP(O)(O)=O</smiles> is D-sorbose 1,6-bisphosphate. Its functional parent is D-sorbose. It is also related to or classified as ketohexose bisphosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]([C@H]1O)CO)O[C@H]2[C@H](O)[C@H](O[C@H](O)[C@@H]2O)CO)[C@@H]3O[C@@H]([C@@H](O)[C@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)[C@H]3O)CO</smiles> is A glucotetraose consisting of an alpha-D-glucopyranosyl group, two beta-D-glucopyranosyl groups, and a further alpha-D-glucopyranosyl group joined in sequence by three (1->3) glycosidic bonds.  It is also related to or classified as oligosaccharide . It is also related to or classified as glucotetraose.
The molecule <smiles>CC1=C(C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5C(=C(C(=N5)C=C1[N-]2)C)C=C)C)C=C)[C@]([C@@]36CCC(=O)O6)(C)O)CCC(=O)[O-].[Fe]</smiles> is a monocarboxylic acid anion resulting from the removal of a proton from the carboxylic acid group of cis-heme d hydroxychlorin gamma-spirolactone. It is a conjugate base of a cis-heme d hydroxychlorin gamma-spirolactone.
The molecule <smiles>C[N+](C)(C)CCCl</smiles> is a quaternary ammonium ion that is choline in which the hydroxy group has been replaced by a chlorine. Its salts (particularly the chloride salt, known as chlormequat chloride) are used as plant growth retardants. It has a role as a plant growth retardant.
The molecule <smiles>CC1(CC(ON1C)C2=CC=C(C=C2)Cl)C3=CN=CC=C3</smiles> is a member of the class of oxazolidines that is 2,3-dimethyl-1,2-oxazolidine carrying additional 3-pyridyl and 4-chlorophenyl substituents at positions 3 and 5 respectively. It is a member of pyridines, a member of oxazolidines and a member of monochlorobenzenes.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC[C@H](CC(=O)O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside that is icas#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, an (omega-1)-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from a bhas#10, a (3R,8R)-3,8-dihydroxynonanoic acid and an icas#10.
The molecule <smiles>CC(=O)CC[C@@H]1[C@H](OC(=O)C1=C)C1=C(C)[C@@H](O)CC1=O</smiles> is A sesquiterpene lactone isolated from Artemisia rutifolia and Artemisia iwayomogi and has been shown to inhibit nitric oxide synthase. It has the role of metabolite. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor.  It is also related to or classified as secondary alcohol .  It is also related to or classified as enone . It is also related to or classified as butan-4-olide, sesquiterpene lactone, methyl ketone.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an amino disaccharide consisting of alpha-N-acetylneuraminic acid and N-acetyl-beta-D-glucocosamine joined in sequence by a (2->6) glycosidic bond. A 5-aminopentyl linker may be attached to the oxygen at position 1 of the reducing-end glucosamine residue. It is also related to or classified as amino disaccharide, glucosamine oligosaccharide, neuraminic acids.
The molecule <smiles>C(=O)([C@@H](NC(=O)C)CCSC)N[C@H](C(=O)O)[C@H](CC)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-isoleucine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>CC1=CC=CC=C1C(=O)C</smiles> is a member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has a role as a fungal metabolite, an acaricide and a flavouring agent. It is a member of acetophenones and a member of toluenes.
The molecule <smiles>CC(C)C(=O)OCC(C)C(C(C)(C)C)O</smiles> is a carboxylic ester resulting from the formal condensation of the carboxy group of isobutyric acid with the 1-hydroxy group of 2,4,4-trimethylpentane-1,3-diol. It has a role as a human urinary metabolite and a plant metabolite. It is a carboxylic ester, a volatile organic compound and a secondary alcohol. It derives from an isobutyric acid.
The molecule <smiles>CCCCC(CC)COC(=O)Cc1ccc(O\C(c2ccccc2)=C2\C(=O)Nc3ccccc23)cc1</smiles> is an indole alkaloid isolated from Isatis costata and exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is 2-ethylhexan-1-ol.  It is also related to or classified as carboxylic ester .  It is also related to or classified as enol ether . It is also related to or classified as indolones, indole alkaloid.
The molecule <smiles>Nc1nc(F)nc2n(cnc12)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O</smiles> is 2-fluoroadenosine.  It is also related to or classified as organofluorine compound . It is also related to or classified as adenosines.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 4-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CS(=O)(=O)C1=C(N2C(=O)[C@H](CN2C1)NC(=O)/C(=N\\OCC=C)/C3=CSC(=N3)N)C(=O)O</smiles> is a pyrazolopyrazole that is 6,7-dihydro-1H,5H-pyrazolo[1,2-a]pyrazole-3-carboxylic acid which has been substituted at positions 2, 5 and 6 by methylsulfonyl, oxo, and amino groups, respectively, and in which the amino group has been condensed with the carboxy group of (2-amino-1,3-thiazol-4-yl)(oxo)acetic acid, the oxo group of which has been converted to the corresponding oxime O-allyl ether. It is a pyrazolopyrazole, an oxime O-ether, a member of 1,3-thiazoles, a sulfone, an amino acid and a monocarboxylic acid amide.
The molecule <smiles>CCCCC/C=C\\C=C\\C(=O)CCCCCCCC(=O)[O-]</smiles> is a octadecanoid anion that is the conjugate base of 9-oxo-ODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an octadecanoid anion, an oxo fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 9-oxo-ODE.
The molecule <smiles>CO\C(c1ccccc1)=C1\C(=O)Nc2ccccc12</smiles> is an indole alkaloid that is 1,3-dihydro-2H-indol-2-one substituted by a methoxy(phenyl)methylidene group at position 3 (the 3E stereoisomer). Isolated from Isatis costata, it exhibits antifungal activity. It has the role of metabolite. It has the role of antifungal agent.   It is also related to or classified as enol ether . It is also related to or classified as indolones, indole alkaloid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)O)NC(=O)[C@H](CC1=CN=CN1)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-histidine with the amino group of L-isoleucine. It derives from a L-histidine and a L-isoleucine.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4R,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=C(C=C(C=C1)C2=CC(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)O</smiles> is a trihydroxyflavone that is 5,7,3'-trihydroxyflavone with methoxy substituents at positions 6, 8 and 4' respectively. It has a role as a metabolite. It is a trihydroxyflavone and a trimethoxyflavone.
The molecule <smiles>C[N+](C)(C)C[C@@H](CC(=O)[O-])OC(=O)/C=C/C(=O)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as fumaryl. It has a role as a metabolite. It is an O-acyl-L-carnitine and an O-fumarylcarnitine. It derives from a fumaric acid.
The molecule <smiles>COC1=CC(=CC(=C1O)O)C(=O)CC2=C(C(=CC=C2)O)C(=O)O</smiles> is a monohydroxybenzoic acid that is benzoic acid substituted by a hydroxy group at position 2 and a 2-(3,4-dihydroxy-5-methoxyphenyl)-2-oxoethyl group at position 6. It has been isolated from the roots of Scorzonera judaica. It has a role as a plant metabolite. It is an aromatic ketone, a member of catechols, a monohydroxybenzoic acid and a member of guaiacols.
The molecule <smiles>[H][C@@]12O[C@@H](O)[C@H](C[C@@]1(O)C(=O)C=C[C@H]2Cl)NC(=O)\C=C\CCCCCCCCC</smiles> is an organic heterobicyclic compound that is a lactol isolated from the entomopathogenic fungus Isaria tenuipes and exhibits antimalarial and antineoplastic activities. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of antimalarial. Its functional parent is trans-2-dodecenoic acid. It is also related to or classified as tertiary alpha-hydroxy ketone . 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 lactol . It is also related to or classified as enone . It is also related to or classified as enamide . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>CC(=O)N[C@@H](CCCCNC(=O)[C@H](CCS)N)C(=O)O</smiles> is a dipeptide in which the carboxy group of L-homocysteine forms an amide bond with the epsilon-nitrogen of N(alpha)-acetylated L-lysine
The molecule <smiles>C1C=CC(=CN1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is an NADP obtained by formal reduction of the 1,6-position in the pyridine ring of beta-NAD. It is a NAD and a NAD(P)H. It is a conjugate acid of a 6-hydro-beta-NAD(2-).
The molecule <smiles>[K+].[K+].[O-]C(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1-c1c2cc(I)c([O-])c(I)c2oc2c(I)c(=O)c(I)cc12</smiles> is an organic potassium salt that is the dipotassium salt of 2,3,4,5-tetrachloro-6-(2,4,5,7-tetraiodo-6-hydroxy-3-oxoxanthen-9-yl)benzoic acid. It has the role of fluorochrome. It has the role of histological dye. Its functional parent is fluorescin. It is also related to or classified as xanthene dye, organic potassium salt.
The molecule <smiles>C[NH2+]CCCC(=O)[O-]</smiles> is an amino acid zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of 4-(methylamino)butyric acid. It is a tautomer of a 4-(methylamino)butyric acid.
The molecule <smiles>[H][C@]1(O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1c(O)c(O)c2oc(cc(=O)c2c1O)-c1ccc(O)cc1</smiles> is A C-glycosyl compound that is isoscutellarein attached to a  beta-D-glucopyranosyl moiety at position 6 via a C-glycosidic linkage. Isolated from the rhizomes of Iris pseudopumila, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is isoscutellarein.  It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as C-glycosyl compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is 1-[(5R,6R,9S)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O[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[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[C@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O[C@@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)NC(=O)C)O)O)O)NC(=O)C)O)O[C@H]9[C@H]([C@@H]([C@@H]([C@@H](O9)C)O)O)O)NC(=O)C)O)CO)O)NC(=O)C)O)O)O</smiles> is a branched amino nonasaccharide comprised of a sequence of N-acetyl-alpha-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactose and N-acetyl-beta-D-glucosamine residues linked (1->4), (1->4), (1->3), (1->4), (1->3) and (1->4), with alpha-L-fucosyl residues linked (1->3) both to the N-acetyl-alpha-D-glucosamine residue at the reducing end and the one proximal to it in the sequence. It has a role as an epitope. It is an amino nonasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)SC(Cl)(Cl)Cl</smiles> is a member of the class of phthalimides that is phthalimide in which the hydrogen attached to the nitrogen is replaced by a trichloromethylthio group. An agricultural fungicide, it has been used to control mildew, leaf spot, and other diseases in crops sice the 1950s. It has a role as an antifungal agrochemical. It is an organochlorine compound, an organosulfur compound and a phthalimide fungicide. It derives from a phthalimide.
The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxyoctadecatrienoate that is the conjugate base of (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. It is a conjugate base of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)CCC3=CC=CC=C3</smiles> is 2-methoxy-N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CC(=CN([C@H]1O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C(N=CN=C54)N)O)O)O)O)C(=O)N</smiles> is a tetrahydronicotinamide adenine dinucleotide obtained by formal stereo- and regioselective hydration across the 5,6-double bond in the nicotinyl ring of NADH, with the hydroxy group located at position 6, having (S)-configuration. It is a tetrahydronicotinamide adenine dinucleotide and a hemiaminal. It derives from a NADH. It is a conjugate base of a (S)-NADHX(1+). It is a conjugate acid of a (S)-NADHX(1-).
The molecule <smiles>OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3ccc(cc3)-c3coc4cc5OCOc5c(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A  glycosyloxyisoflavone that is irilone attached to a  6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl moiety at position 4' via a glycosidic linkage. Isolated from Iris pseudopumila, it exhibits antioxidant activity. It has the role of antioxidant. It has the role of metabolite. Its functional parent is irilone. It is also related to or classified as hydroxyisoflavone, disaccharide derivative, glycosyloxyisoflavone.
The molecule <smiles>CC1=C(N=CN1)CCC(=O)C2=CN(C3=CC=CC=C32)C</smiles> is a member of the class of methylindoles that is 1-methylindole substituted at position 3 by a 3-(4-methylimidazol-5-yl)propanoyl group. It is a methylindole, a member of imidazoles and an aromatic ketone.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1[C@@H](OC2=C([C@H]1O)C3=C(C(=CC(=O)O3)C4=CC=CC=C4)C5=C2C=CC(O5)(C)C)C</smiles> is a member of the class of coumarins that is 11,12-dihydro-2H,6H,10H-dipyrano[2,3-f:2',3'-h]chromen-2-one substituted by a phenyl group at position 4, methyl groups at positions 6, 6, 10 and 11 and a hydroxy group at position 12 (the 10S,11R,12S stereoisomer). Isolated from Calophyllum brasiliense and Calophyllum soulattri, it exhibits anti-HIV activity. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a member of coumarins and a secondary alcohol.
The molecule <smiles>C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)[O-])Cl</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of quinclorac. The major species at pH 7.3. It is a conjugate base of a quinclorac.
The molecule <smiles>C1=C(SC=N1)C(=O)N</smiles> is a 1,3-thiazole in which the only substituent is an aminocarbonyl group at position 5. It is a member of 1,3-thiazoles and a monocarboxylic acid amide.
The molecule <smiles>COc1c2OCOc2cc2C[C@H](C)[C@](C)(O)[C@@H](OC(=O)C(\C)=C/C)c3cc4OCOc4c(OC)c3-c12</smiles> is A lignan with a dibenzocyclooctadiene skeleton attached to a fatty acid ester side chain. It is isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. Its functional parent is angelic acid. It is also related to or classified as lignan .  It is also related to or classified as fatty acid ester . It is also related to or classified as aromatic ether, oxacycle, organic heteropentacyclic compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@H](O[C@H]2[C@H](O)[C@H](O)[C@@H](O[C@@H]2CO)O)O[C@@H]([C@H]1O)CO)[C@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO</smiles> is A mannotriose consisting of an alpha-D-mannopyranose residue and two beta-D-mannopyranose residues joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as alpha-D-Manp-(1->3)-beta-D-Manp-(1->4)-D-Manp . It is also related to or classified as mannotriose.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,8Z,11Z,14Z,17Z,20Z,23Z)-hexacosaheptaenoyl-CoA(4-).
The molecule <smiles>CC1=C([C@@](CC[C@@H]1O)(C)CO)/C=C/C(=C/C=C/C(=C/C(=O)[O-])/C)/C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (4S)-4,16-dihydroxyretinoic acid. It is a conjugate base of a (4S)-4,16-dihydroxyretinoic acid.
The molecule <smiles>COc1c2OCOc2cc2C[C@H](C)[C@H](C)[C@@H](OC(=O)c3ccccc3)c3cc4OCOc4c(OC)c3-c12</smiles> is A  lignan with a dibenzocyclooctadiene skeleton isolated from Kadsura interior and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as lignan . It is also related to or classified as aromatic ether, benzoate ester, oxacycle, organic heteropentacyclic compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)C(=O)COC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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)CO)O)O)O)O</smiles> is a glycosylgalactose that is alpha-D-galactopyranose in which the hydroxy group at position 4 has been converted into the corresponding alpha-D-glucoside.
The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])C(=O)NO</smiles> is zwitterionic form of beta-L-aspartylhydroxamic acid having an anionic carboxy group and a protonated amino group. It is a tautomer of a beta-L-aspartylhydroxamic acid.
The molecule <smiles>C1[C@H](C=C(O[C@@H]1[C@@H](CO)O)C(=O)O)OC[C@H]([C@@H]2[C@@H]([C@@H](C[C@@](O2)(C(=O)O)O)O)O)O</smiles> is a carbohydrate acid comprising 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid (Kdo) having a 5-deoxy-4-epi-2,3-dehydro-Kdo moiety attached via an unusual (4->8) non-glycosidic linkage. It derives from a 3-deoxy-alpha-D-manno-oct-2-ulopyranosonic acid.
The molecule <smiles>O([C@H]1[C@@H](OC(O)[C@@H]1O)[C@H](O)CO)[C@H]2O[C@@H]([C@H](O[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds. It is also related to or classified as galactotriose.
The molecule <smiles>CCCCCCCCCC(=O)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 an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 3-oxolauroyl-CoA; major species at pH 7.3. It is a 3-oxo-fatty acyl-CoA(4-) and an 11,12-saturated fatty acyl-CoA(4-). It is a conjugate base of a 3-oxolauroyl-CoA.
The molecule <smiles>CCCC[C@H](C)\C=C(/C)C(=O)O[C@@H]1CC[C@H](C(O)=O)[C@@]2(C)C[C@@H](C(=C)C=O)C(=O)C=C12</smiles> is an eremophilane sesquiterpenoid with anti-HIV-1 activity. It is isolated from Xylaria sp. MF6254. It has the role of metabolite. It has the role of HIV-1 integrase inhibitor. It is also related to or classified as carboxylic ester .    It is also related to or classified as enal . It is also related to or classified as enone . It is also related to or classified as dioxo monocarboxylic acid, eremophilane sesquiterpenoid, cyclic ketone.
The molecule <smiles>C(=O)([C@@H](NC(C)=O)CCSC)N[C@H](C(=O)O)CC(C)C</smiles> is A dipeptide obtained by formal condensation of the carboxy group of N-acetyl-L-methionine with the amino group of L-leucine. It is also related to or classified as acetamide . It is also related to or classified as dipeptide .
The molecule <smiles>C[C@H]1[C@H](OC(=O)N1C(=O)CC2=CC=CC3=CC=CC=C32)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F</smiles> is a member of the class of oxazolidinones that is oxazolidin-2-one substituted at positions 3, 4 and 5 by (naphthalen-1-yl)acetyl, methyl and 3,5-bis(trifluoromethyl)phenyl groups respectively. An inhibitor of teichoic acid biosynthesis. It has a role as a teichoic acid biosynthesis inhibitor. It is an oxazolidinone, a carbamate ester, a member of naphthalenes, a member of (trifluoromethyl)benzenes and a dicarboximide. It derives from an oxazolidin-2-one.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4R,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CCC(=C)[C@@H]2CC[C@H]3C(=C)CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)(C)C)O</smiles> is a triterpenoid that is ethane in which each carbon has been substituted by a (1R,4aR,6S,8aS)-6-hydroxy-5,5,8a-trimethyl-2-methylenedecahydronaphthalen-1-yl group. It has a role as a plant metabolite. It is a triterpenoid, a secondary alcohol, a diol and an olefinic compound.