anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3 is N-[(3S,9R,10R)-9-[[benzenesulfonyl(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]-4-(dimethylamino)butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@@H]3O)[C@@H]2O)[C@@H](O)[C@@H]1O is A hexasaccharide derivative that is a hexaarabinofuranoside corresponding to part of the arabinomannanan portion of the lipoarabinomannan from Mycobacterium tuberculosis. It has the role of epitope . It is also related to or classified as methyl glycoside , hexasaccharide derivative .
The molecule [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO [H][C@@]1(O[C@H](O[C@@H]2[C@H](O)[C@@H](O[C@@H]3[C@H](O)C[C@@](O)(O[C@]3([H])[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@@H](OP(O)(=O)OCCN)[C@@H]1O)[C@@H](O)CO is A branched hexasaccharide corresponding to part of the lipooligosaccharide from N. gonorrhoeae L8. It is also related to or classified as oligosaccharide phosphate .
The molecule CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5 CN1[C@H]2CC[C@@H](O[C@@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=CC=CC=C4Cl)CC(=O)NC5=CC6=C(CCC6)C=C5 is N-[(2R,4aS,12aS)-2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-chlorobenzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .
The molecule C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)[C@@H](CCC(C)C)O is an oxysterol that is the 22R-hydroxy derivative of cholesterol. It is a 22-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It derives from a cholesterol.
The molecule OC(C(O)CO)C1=CC(OC)=C(O)C(OC)=C1 OC(C(O)CO)C1=CC(OC)=C(O)C(OC)=C1 is threo-Syringoylglycerol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .
The molecule C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C is a 4,5-dihydrocortisone that has beta- configuration at position 5. It is a 3-oxo-5beta-steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone and a 4,5-dihydrocortisone.
The molecule O1[C@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO O1[C@H]([C@H](O)[C@H](O)[C@H]1O)[C@H](O)CO is A D-talofuranose that has alpha configuration at the anomeric centre. It is also related to or classified as D-talofuranose  .
The molecule CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O CC(C)=CCCC(C)=CCCC(C)=CCOP(O)(=O)OP(O)(O)=O is farnesyl diphosphate. It is also related to or classified as farnesyl phosphate , polyprenyl diphosphate .
The molecule CC(CCCCCCC/C=C/C(=O)O)O is an alpha,beta-unsaturated monocarboxylic acid, an omega-hydroxy fatty acid, a hydroxy monounsaturated fatty acid, a medium-chain fatty acid and a straight-chain fatty acid. It derives from a trans-2-dodecenoic acid.
The molecule CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2 CC(C)C[C@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=C(C=C3)OC)N=N2 is (4S,7S)-4-[(4-methoxyphenyl)methyl]-7-(2-methylpropyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)C(F)(F)F is 1-[[(3S,9R,10S)-16-[[(4-fluoroanilino)-oxomethyl]amino]-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]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]([NH3+])P(=O)([O-])[O-] is an organophosphonate oxoanion that is the conjugate base of (S)-(1-aminoethyl)phosphonic acid, obtained by deprotonation of the phosphonate OH groups and protonation of the amino group. Major microspecies at pH 7.3. It is a conjugate base of a (S)-(1-aminoethyl)phosphonic acid.
The molecule CCc1ccccc1 CCc1ccccc1 is an  alkylbenzene carrying an ethyl substituent. It is a constituent of coal tar and petroleum. It is also related to or classified as alkylbenzene  .
The molecule OC(=O)\C=C\C=C\C([O-])=O OC(=O)\C=C\C=C\C([O-])=O is A dicarboxylic acid monoanion that is the conjugate base of trans,trans-muconic acid. It has the role of human xenobiotic metabolite . It is a conjugate acid of trans,trans-muconate . It is also related to or classified as dicarboxylic acid monoanion .
The molecule NC(=O)N[C@H]([NH3+])C([O-])=O NC(=O)N[C@H]([NH3+])C([O-])=O is the zwitterion resulting from the transfer of a proton from the carboxy group to the alpha-amino group of (S)-2-ureidoglycine. It is also related to or classified as 2-ureidoglycine zwitterion  . It is also related to or classified as L-alpha-amino acid zwitterion  .
The molecule C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-] C1(=CC=C2NC(C(C2=C1)=O)=O)[N+](=O)[O-] is 5-Nitroisatin. It has the role of anticoronaviral agent . It is also related to or classified as indoles .
The molecule CCCCC/C=C\\C/C=C\\CC(/C=C\\C=C\\CCCC(=O)O)O is an HETE having a 9-hydroxy group and (5E)-, (7Z)-, (11Z)- and (14Z)-double bonds. It has a role as a metabolite.
The molecule C[C@H](/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C/C=C\\C/C=C\\CCC(=O)[O-])O)O is a dihydroxydocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a (4Z,7Z,10Z,12E,14S,16Z,19Z,21R)-dihydroxydocosahexaenoic acid. It is an enantiomer of a (4Z,7Z,10Z,12E,14R,16Z,19Z,21S)-dihydroxydocosahexaenoate.
The molecule CCN CCN is A two-carbon primary aliphatic amine. It has the role of human metabolite . It is also related to or classified as primary aliphatic amine  .
The molecule O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO O([C@@H]1[C@@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)C(O[C@@H]([C@@H]1O)CO)O)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO is A galactotriose that is D-galactpyranose in which the hydroxy groups at positions 2 and 3 have each been converted into the corresponding beta-D-galactopyranosyl derivative. Its functional parent is beta-D-Galp-(1->3)-D-Galp . It is also related to or classified as galactotriose .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3CCCCC3)[C@@H](C)CO is 3-cyclohexyl-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(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-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=CC=CC=C4NC)O is an acylCoA(4-) that is the tetraanion of N-methylanthraniloyl-CoA, arising from deprotonation of the phosphate and diphosphate OH groups. It is a conjugate base of a N-methylanthraniloyl-CoA.
The molecule O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO O(CC1C(CC=2C(C1C3=CC(OC)=C(O)C(OC)=C3)=C(OC)C(O)=C(OC)C2)CO)C4OC(C(O)C(O)C4O)CO is (7'R)-(+)-Lyoniresinol 9'-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as lignan  .
The molecule CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\\CCCCCCCC is a 3-sn-phosphatidyl L-serine in which the phosphatidyl acyl groups are both oleoyl. It has a role as a mouse metabolite. It derives from an oleic acid. It is a conjugate acid of a 1,2-dioleoyl-sn-glycero-3-phospho-L-serine(1-).
The molecule C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O C(/C(=C/C1=CC=C(C=C1)O)/N)(O)=O is A 2,3-dehydroamino acid resulting from the formal elimination of a molecule of hydrogen from the side-chain of tyrosine.  It is also related to or classified as phenols  . It is also related to or classified as enamine  . It is also related to or classified as 2,3-dehydroamino acid .
The molecule CCCC(=O)CC(=O)OCC CCCC(=O)CC(=O)OCC is ethyl 3-oxohexanoate. Its functional parent is 3-oxohexanoic acid . It is also related to or classified as fatty acid ethyl ester  .
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F is (6S,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO is 1-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCCCCCCC(=O)O is a straight-chain, C22, long-chain saturated fatty acid. It has a role as a plant metabolite. It is a straight-chain saturated fatty acid and a long-chain fatty acid. It is a conjugate acid of a behenate.
The molecule [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O [H][C@]12SCC(COC(N)=O)=C(N1C(=O)[C@]2(NC(=O)Cc1cccs1)OC)C(O)=O is A semisynthetic cephamycin antibiotic which, in addition to the methoxy group at the 7alpha position, has 2-thienylacetamido and carbamoyloxymethyl side-groups. It is resistant to beta-lactamase. It has the role of antibacterial drug . It is a conjugate acid of cefoxitin(1-) . It is also related to or classified as cephalosporin  . It is also related to or classified as cephamycin  . It is also related to or classified as semisynthetic derivative , beta-lactam antibiotic allergen .
The molecule CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CNC(=O)/C=C/C(=O)N)N is a member of the family of dapdiamides consisting of alanylvaline in which one of the methyl hydrogens of alanine is replaced by a fumaramoyl group. It is a dapdiamide, an enamide, a primary carboxamide and a secondary carboxamide. It is a tautomer of a dapdiamide A zwitterion.
The molecule NCCCC(O)(P(O)(O)=O)P(O)(O)=O NCCCC(O)(P(O)(O)=O)P(O)(O)=O is A 1,1-bis(phosphonic acid) that is methanebis(phosphonic acid) in which the two methylene hydrogens are replaced by hydroxy and 3-aminopropyl groups. It has the role of EC 2.5.1.1 (dimethylallyltranstransferase) inhibitor . It has the role of bone density conservation agent . It is a conjugate acid of alendronate(1-) .  It is also related to or classified as 1,1-bis(phosphonic acid)  . It is also related to or classified as primary amino compound .
The molecule CNc1ccccc1C(O)=O CNc1ccccc1C(O)=O is an aromatic amino acid that is anthranilic acid in which one of the hydrogens attached to the nitrogen is substituted by a methyl group. It has the role of plant metabolite . Its functional parent is anthranilic acid . It is a conjugate acid of N-methylanthranilate . It is also related to or classified as aromatic amino acid .
The molecule C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4 is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-thiazolylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CCCCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)([O-])[O-])[NH3+])O is the organophosphate oxoanion resulting from the addition of a proton to the amino group and the removal of the two acidic protons from the phosphate group of C20 sphinganine 1-phosphate. It is a conjugate base of a C20 sphinganine 1-phosphate.
The molecule C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@H]([C@H]2OP(=O)(O)O)O)O)O)O)O)O)O)OP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O is a phosphorylated mannosylinositol compound which constitutes the head group of some mannosylinositol phosphorylceramides (the M(IP)2Cs), and is a product of their catabolism. It has a role as a Saccharomyces cerevisiae metabolite. It derives from a mannosylinositol phosphorylceramide. It is a conjugate acid of a mannose-(1D-myo-inositol 1-phosphate)2(3-).
The molecule [S] [S] is sulfur atom. It has the role of macronutrient . It is also related to or classified as nonmetal atom  . It is also related to or classified as chalcogen  .
The molecule C1(=C(C(C=CO1)=O)O)C C1(=C(C(C=CO1)=O)O)C is 3-hydroxy-2-methyl-4-pyrone. It has the role of metabolite . It is also related to or classified as 4-pyranones .
The molecule O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO O1[C@@H]([C@H](O)[C@H](O)[C@@H](O)[C@H]1O)CO[C@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO is A disaccaride that is alpha-D-galactopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-D-glucopyranoside. Its functional parent is alpha-D-galactose . It is also related to or classified as alpha-D-glucoside  . It is also related to or classified as glycosylgalactose .
The molecule CCCCC/C=C\\C=C\\[C@H](CCCCCCCC(=O)[O-])OO is a monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is a monocarboxylic acid anion, a HPODE(1-) and a 9-HPODE(1-). It is a conjugate base of a 9(S)-HPODE. It is an enantiomer of a 9(R)-HPODE(1-).
The molecule CN1CCC2=C(C1)C(=C(C=C2)Cl)Cl is a 1,2,3,4-tetrahydroisoquinoline having chloro substituents at the 7- and 8-positions and a methyl substituent at the 2-position. It is a member of isoquinolines and an organochlorine compound.
The molecule O=C1OC(C2=CC=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C O=C1OC(C2=CC=CC=C2)=CC3=C1[C@H](O)[C@@H]4[C@@]5([C@H](C([C@@H](OC(=O)C)CC5)(C)C)CC[C@]4(O3)C)C is Phenylpyropene F. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21 Oc1ccc2c(c1)oc1c3ccc(O)cc3oc(=O)c21 is A member of the class of coumestans that is coumestan with hydroxy substituents at positions 3 and 9. It has the role of antioxidant . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is coumestan . It is also related to or classified as delta-lactone  .  It is also related to or classified as coumestans  . It is also related to or classified as polyphenol .
The molecule C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO C[C@@H]1CN(C(=O)CCCN2C=C(CO[C@H]1CN(C)C(=O)OC3=CC4=CC=CC=C4C=C3)N=N2)[C@H](C)CO is N-[[(8R,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-9-yl]methyl]-N-methylcarbamic acid 2-naphthalenyl ester. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC(=CC=C3)OC4=CC=CC=N4)[C@H](C)CO is 1-[[(8S,9R)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methyl-3-[3-(2-pyridinyloxy)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule COC1=CC(=CC(=C1O)OC)/C=C/C=O is a member of the class of cinnamaldehydes that is cinnamaldehyde substituted by a hydroxy group at position 4 and methoxy groups at positions 3 and 5. It has a role as an antifungal agent and a plant metabolite. It is a member of cinnamaldehydes, a dimethoxybenzene and a member of phenols. It derives from an (E)-cinnamaldehyde.
The molecule O=C1OC(=C(C)C2=C1C[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C O=C1OC(=C(C)C2=C1C[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C is Aspertetranone C. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F C1CCC(C1)CC#CC2=CC=C(C=C2)[C@@H]3[C@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)C5=CC=C(C=C5)F is (6S,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-4-[(4-fluorophenyl)-oxomethyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)N is a dipeptide composed of L-glutamic acid and L-tryptophan joined by a peptide linkage. It has a role as a metabolite, an immunomodulator, an angiogenesis modulating agent and an antineoplastic agent. It derives from a L-glutamic acid and a L-tryptophan.
The molecule CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1 is A 1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine in which the dioxolane ring has R configuration at positions 2 and 4. It is also related to or classified as trans-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine .
The molecule S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C S1C=2N([C@@H](C1)C(O)=O)C(=O)C=C(C2N(C)C)CC=3C(=C(C=CC3)C)C is QQH. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O COc1ccc(c(O)c1)-c1coc2cc(O)cc(O)c2c1=O is A methoxyisoflavone in which the methoxy group is located at position 4' together with three additional hydroxy substituents at positions 2' 5 and 7. It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyisoflavones  . It is also related to or classified as 2'-hydroxyisoflavones  . It is also related to or classified as 7-hydroxyisoflavones  . It is also related to or classified as methoxyisoflavone .
The molecule CC1=C(C(=C2C(=C1O)C(=O)C[C@H](O2)C3=CC=CC=C3O)C)O is a trihydroxyflavanone that is demethoxymatteucinol with an additional hydroxy group at position 2'. Isolated from Pisonia aculeata, it exhibits antitubercular activity. It has a role as an antitubercular agent and a plant metabolite. It derives from a matteucinol.
The molecule O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C O.Nc1nc2n(cnc2c(=O)[nH]1)[C@H]1C[C@H](O)[C@@H](CO)C1=C is the monohydrate form of entecavir. A synthetic analogue of 2'-deoxyguanosine, entecavir is a nucleoside reverse transcriptase inhibitor with selective antiviral activity against hepatitis B virus. It is phosphorylated intracellularly to the active triphosphate form, which competes with deoxyguanosine triphosphate, the natural substrate of hepatitis B virus reverse transcriptase, inhibiting every stage of the enzyme's activity, although it has no activity against HIV. Enteclavir is used for the treatment of chronic hepatitis B. It has the role of antiviral drug . It has the role of EC 2.7.7.49 (RNA-directed DNA polymerase) inhibitor . It is also related to or classified as hydrate .
The molecule C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5 C1CCC(C1)CC#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)CC5=CC=CC=N5 is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-[1-oxo-2-(2-pyridinyl)ethyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule CC1(C2=C(C=CC(=C2)NC(=O)CI)[N+](=C1/C=C/C=C/C=C/C=C/3\\C(C4=C(N3CCS(=O)(=O)[O-])C=CC5=C4C=C(C=C5S(=O)(=O)[O-])S(=O)(=O)[O-])(C)C)C)C.[K+].[K+] is a cyanine dye and an organic potassium salt. It has a role as a fluorochrome. It contains a SNIR4(2-).
The molecule ClC[C@@H](O)C1=NOC(=O)C[C@@]2(S[C@@](C=CC(C=CC=CC=3N=C1OC3)=O)(C)CC2)[C@@]4(OC4)C(=O)O ClC[C@@H](O)C1=NOC(=O)C[C@@]2(S[C@@](C=CC(C=CC=CC=3N=C1OC3)=O)(C)CC2)[C@@]4(OC4)C(=O)O is Largimycin A3. It is also related to or classified as epoxide  . It is also related to or classified as carboxylic acid  .
The molecule CCC[C@H](O)CC(=O)OCC CCC[C@H](O)CC(=O)OCC is the (S)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate  .
The molecule CC(=O)C=C is a methyl ketone that is butan-2-one with an unsaturation at position 3. It is a methyl ketone and an enone. It derives from a butan-2-one and a but-1-ene.
The molecule CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC CC(O)=O.CC(O)=O.[H][C@@]1(C[C@@H](O)[C@@H](NCCN)NC(=O)[C@@H]2[C@@H](O)CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@]2([H])C[C@@H](O)CN2C(=O)[C@@H](NC1=O)[C@@H](C)O)[C@H](O)[C@@H](O)c1ccc(O)cc1)[C@H](O)CCN)NC(=O)CCCCCCCCC(C)CC(C)CC is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has the role of antiinfective agent . It is also related to or classified as acetate salt , antibiotic antifungal drug .
The molecule O=C(O)/C=C/C=C/C(=C\C=C\C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C O=C(O)/C=C/C=C/C(=C\C=C\C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C is Anthracobic acid B. It is also related to or classified as medium-chain fatty acid  .
The molecule CCC(C(=O)[O-])C(=O)[O-] is a dicarboxylic acid dianion resulting from the removal of a proton from both of the carboxylic acid groups of ethylmalonic acid. It is a dicarboxylic acid dianion and an ethylmalonate. It is a conjugate base of an ethylmalonic acid.
The molecule O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C O=C1OC(C2=CC=C(OC)C=C2)=CC3=C1C[C@]4(O)[C@@]5([C@](O)(C([C@H](O)CC5)(C)C)CC[C@]4(O3)C)C is Arigsugacin I. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)[C@@H]3C[C@H]4CCO[C@H]4O3)C[C@H]([C@@H]([C@]25CO5)OC(=O)C(C)C)O)COC(=O)C)OC(=O)C is a diterpenoid isolated from the aerial parts of Ajuga bracteosa. It has a role as a plant metabolite and an antifeedant. It is a furofuran, an acetate ester, a diterpenoid, a spiro-epoxide and a cyclic acetal.
The molecule CCC[C@@H](O)CC(=O)OCC CCC[C@@H](O)CC(=O)OCC is the (R)-enantiomer of  ethyl 3-hydroxyhexanoate. It is also related to or classified as ethyl 3-hydroxyhexanoate  .