mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>COC1=C(C(=C(C(=C1C(=O)CCC2=CC=CC=C2)O)CC3=CC=CC=C3O)O)CC4=CC=CC=C4O</smiles> is a member of the class of dihydrochalcones that is dihydrochalcone substituted by 2-hydroxybenzyl groups at positions 3 and 5, hydroxy groups at positions 2 and 4 and a methoxy group at position 6. Isolated from the roots of Uvaria acuminata and Uvaria chamae, it exhibits cytotoxicity towards human promyelocytic leukemia HL-60 cells. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a member of dihydrochalcones, a member of resorcinols and a monomethoxybenzene.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=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 a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA. It is a conjugate base of a (10Z,13Z,16Z)-3-oxodocosatrienoyl-CoA.
The molecule <smiles>O=C1N(C(C(=O)O)C(OC(=O)CC(OC(=O)CC(CC(=O)OC2OC(C(OC)C(C2OC)OC(=O)CCC(=O)O)CC)C)CCCCCCCCCC)CN(C1C(O[C@@H]3O[C@H](CN)[C@H](C3)O)[C@H]4O[C@@H](N5C(=O)NC(=O)C=C5)C[C@@H]4O)C)C</smiles> is Muraminomicin B. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is (3S,9S,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(C(=O)OC)=C(C)CCC([H])=C(C)CCC1OC1(C)C</smiles> is juvenate. It has the role of hormone. It is also related to or classified as juvenile hormone.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino octasaccharide consisting of a beta-D-GlcNAc residue at the reducing end with an alpha-D-Man-(1->6)-[beta-D-Xyl-(1->2)]-[alpha-D-Man-(1->3)]-beta-D-Man-(1->4)-beta-D-GlcNAc moiety attached via a (1->4)-linkage and alpha-L-Fuc residues attached via (1->3) and (1->6) linkages. It is also related to or classified as glucosamine oligosaccharide, amino octasaccharide.
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is the 3-beta-D-glucuronide of estrone. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is estrone. It is a conjugate acid of estrone 3-O-(beta-D-glucuronide)(1-).  It is also related to or classified as 17-oxo steroid . It is also related to or classified as beta-D-glucosiduronic acid, steroid glucosiduronic acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-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>[H][C@@]1(O[C@@](C[C@@H](O)[C@H]1O)(O[C@@H]1C[C@@](O[C@@H]2C[C@@](OC[C@H]3O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]3O)(O[C@]([H])([C@H](O)CO)[C@@H]2O)C(O)=O)(O[C@]([H])([C@H](O)CO)[C@@H]1O)C(O)=O)C(O)=O)[C@H](O)CO</smiles> is A tetrasaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues and a single N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope. It is also related to or classified as glucosamine oligosaccharide, amino tetrasaccharide.
The molecule <smiles>[H+].CN(C)C1=CC2=C(C=C1)C=C3C=CC(=CC3=N2)N(C)C</smiles> is the monoprotonated form of 3,6-bis(dimethylamino)acridine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.
The molecule <smiles>C[C@H]1C/C(=C/[C@H]2C=C([C@H]([C@@H]3[C@]2(C(=O)N[C@H]3CC(C)C)OC(=O)/C=C\\[C@H]([C@H]1O)O)C)C)/C</smiles> is a cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has a role as an antineoplastic agent and a fungal metabolite. It is a macrolide antibiotic, an organic heterotricyclic compound and a cytochalasin.
The molecule <smiles>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)CC4CC4</smiles> is 1-[(3R,9S,10S)-9-[[cyclopropylmethyl(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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(=O)C[C@@H]1OC(=O)C=C1</smiles> is the (S)-enantiomer of 5-oxo-2,5-dihydro-2-furylacetic acid. It is a conjugate acid of (S)-5-oxo-2,5-dihydro-2-furylacetate. It is also related to or classified as 5-oxo-2,5-dihydro-2-furylacetic acid .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C=C4)CC3)(CC[C@@]2(C(=O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of estrone 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.   It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion, estrane conjugate.
The molecule <smiles>CCC(=O)NC[C@H]1[C@@H]([C@H](N1CC2=CC=CC=N2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-39107. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1(C)C2CC(=O)OC1(C)CC2=O</smiles> is A bridged compound that is 1,2-campholide substituted at position 5 by an oxo group. Its functional parent is 1,2-campholide.  It is also related to or classified as ketolactone . It is also related to or classified as bridged compound.
The molecule <smiles>C1=CC(=NC=C1C(=O)O)C(=O)O</smiles> is a pyridinedicarboxylic acid carrying carboxy groups at positions 2 and 5. It is a conjugate acid of an isocinchomeronate(1-).
The molecule <smiles>CN(CC[C@@H](CC(=O)N[C@H]1C=C[C@@H](O[C@@H]1C(=O)O)N2C=CC(=NC2=O)N)N)C(=N)N</smiles> is a blasticidin that is an antibiotic obtained from Streptomyces griseochromogene. It has a role as a fungicide, a bacterial metabolite, an antimicrobial agent and a protein synthesis inhibitor. It is an antibiotic antifungal agent and a blasticidin. It is a conjugate base of a blasticidin S(1+).
The molecule <smiles>C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4NC(C)=O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O</smiles> is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end. It is also related to or classified as amino octasaccharide.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC5=C(C=C4)OCO5</smiles> is N-[(3S,9S,10R)-9-[[[(1,3-benzodioxol-5-ylamino)-oxomethyl]-methylamino]methyl]-12-[(2S)-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]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-][N+](=O)c1ccc(cc1)\C=C\c1ccccc1</smiles> is A stilbenoid with a structure of (E)-stilbene substituted at one of the C-4 positions by a nitro group. It has the role of mutagen. It is also related to or classified as stilbenoid.
The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@@H]3C)(C)C)C</smiles> is A 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has S configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is also related to or classified as 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide .
The molecule <smiles>C1(C(C(OC(C1O)OC(=O)C(CCC(NCC)=O)N)CO)O)O</smiles> is Theanine glucoside. It is also related to or classified as glycoside . It is also related to or classified as glutamine derivative.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9R,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-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-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=N3)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-pyridinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(C)[C@@H]2CC(=O)O[C@@]1(C)CC2=O</smiles> is an optically active 5-oxo-1,2-campholide having (+)-(1S,5S)-configuration. It is also related to or classified as 5-oxo-1,2-campholide .
The molecule <smiles>[H][C@@]1(O[C@H](OC[C@H](O)[C@@]2([H])O[C@H](O[C@@H]3[C@H](O)[C@@H](O[C@@H]4[C@@H](C[C@@](OC[C@H]5O[C@@H](OC[C@H]6O[C@H](OP(O)(O)=O)[C@H](N)[C@@H](O)[C@@H]6O)[C@H](N)[C@@H](O)[C@@H]5OP(O)(O)=O)(O[C@]4([H])[C@H](O)CO)C(O)=O)O[C@@]4(C[C@@H](O)[C@@H](O)[C@]([H])(O4)[C@H](O)CO)C(O)=O)O[C@]([H])([C@@H](O)CO)[C@H]3OP(O)(O)=O)[C@@H](O)[C@@H](O[C@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H]3O)[C@@H]2OP(O)(O)=O)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O)CO</smiles> is A branched twelve-membered oligosaccharide phosphate consisting of two galactose residues, three glucose residues, two 3-deoxy-D-manno-oct-2-ulosonic acid residues, three L-glycero-alpha-D-manno-heptose residues and two glucosamine residues, one of which is at the reducing end. The unit constitutes the core oligosaccharide structure of enterobacterial lipopolysaccharide obtained from Salmonella enterica sv. Minnesota. It is also related to or classified as oligosaccharide phosphate.
The molecule <smiles>CC(C)CN(C[C@H]([C@H](CC1=CC=C(C=C1)OCP(=O)(O)O)NC(=O)O[C@H]2CO[C@@H]3[C@H]2CCO3)O)S(=O)(=O)C4=CC=C(C=C4)OC</smiles> is a furofuran that consists of hydroxymethylphosphonic acid where the alcoholic OH group is carrying a ({4-[(2S,3R)-2-({[(3R,3aS,6aR)-hexahydrofuro[2,3-b]furan-3-yloxy]carbonyl}amino)-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl](2-methylpropyl)amino}butyl]phenyl group. It is a furofuran, a carbamate ester and a sulfonamide. It derives from a phosphonic acid.
The molecule <smiles>C1=CC=C2C(=C1)C(=O)N(C2=O)CC(=O)OC3=CC=C(C=C3)[N+](=O)[O-]</smiles> is a carboxylic ester obtained by formal condensation of the carboxy group of phthalimidoacetic acid with the phenolic hydroxy group of 4-nitrophenol. It is a C-nitro compound, a carboxylic ester and a member of phthalimides. It derives from a 4-nitrophenol, a glycine and a phthalimide.
The molecule <smiles>OC(=O)C([NH3+])CCC(C1=C(CCC([NH3+])C(O)=O)C=[N+](C=C1CCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O)CCCCC([NH3+])C(O)=O</smiles> is [9-azaniumyl-4-[1-(5-azaniumyl-5-carboxypentyl)-3,5-bis(3-azaniumyl-3-carboxypropyl)pyridin-1-ium-4-yl]-1,9-dicarboxynonyl]azanium. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(C)(C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC1=CC=C(CNC(N)=N)C=C1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC1=CC=C(C=C1)C(N)=N</smiles> is A tripeptide comprising of L-arginine, 3-methyl-L-valine and L-arginine joined in sequence by peptide linkages and in which the amino terminus is substituted by a [4-(carbamimidamidomethyl)phenyl]acetyl group and the carboxy terminus is substituted by a (4-carbamimidoylbenzyl)amino group. It is a highly potent inhibitor of furin endoprotease (Ki = 5.5 pM) that has anti-infectious activity. It has the role of EC 3.4.21.75 (furin) inhibitor. It has the role of antiviral agent. It has the role of antibacterial agent. It has the role of peptidomimetic. Its functional parent is L-arginine. It is also related to or classified as tripeptide .
The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(C[C@H]3C)(C)C)C</smiles> is A 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide that has R configuration. The fungicide fluindapyr is a racemate comprising equimolar amounts of (R)-fluindapyr and (S)-fluindapyr. It is also related to or classified as 3-(difluoromethyl)-N-(7-fluoro-1,1,3-trimethyl-2,3-dihydro-1H-inden-4-yl)-1-methyl-1H-pyrazole-4-carboxamide .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC(C)C</smiles> is (5S,6S,9R)-14-[(4-chlorophenyl)sulfonylamino]-5-methoxy-3,6,9-trimethyl-2-oxo-N-propan-2-yl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)C4=CC=NC=C4</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-7-[4-(3-methoxyprop-1-ynyl)phenyl]-4-[oxo(pyridin-4-yl)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>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)CC3=CC=CC=C3</smiles> is 1-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-propan-2-ylurea. 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)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)NC(=O)C)O</smiles> is a dTDP-sugar having 3-acetamido-3,6-dideoxy-alpha-D-galactopyranose (3-amino-3-deoxy-alpha-D-fucopyranose) as the sugar component. It derives from a 3-amino-3,6-dideoxy-alpha-D-galactopyranose. It is a conjugate acid of a dTDP-3-acetamido-3,6-dideoxy-alpha-D-galactopyranose(2-).
The molecule <smiles>COC1=CC=C(C=C1)C(=C(C2=CC=C(C=C2)OC)Cl)C3=CC=C(C=C3)OC</smiles> is a chloroalkene. It has a role as an estrogen receptor modulator, an antineoplastic agent and a xenoestrogen. It derives from a hydride of a stilbene.
The molecule <smiles>O=C/1N2[C@H](C(=O)N\C1=C/C=3C4=C(C=CC=C4)NC3C(C=C)(C)C)CCC2</smiles> is Brevianamide V. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
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)CC3CCCCC3</smiles> is N-[(4S,7S,8R)-5-(cyclohexylmethyl)-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-methoxyacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>N=1N(C=C(C1C(F)F)C(=O)NC=2C3=C(C(=CC2)F)C(CC3C)(C)C)C</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 7-fluoro-1,1,3-trimethylindan-4-amine. It is also related to or classified as secondary carboxamide .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, indanes.
The molecule <smiles>CC(C)(COP(=O)([O-])[O-])[C@H](C(=O)[O-])O</smiles> is trianion of (R)-5-phosphopantoic acid arising from deprotonation of the carboxy and phosphate OH groups; major species at pH 7.3 It is a hydroxy monocarboxylic acid anion and an organophosphate oxoanion. It is a conjugate base of a (R)-4-phosphopantoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O[C@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)COC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 2,3-diacyl-1-alpha-D-galactosyl-sn-glycerol in which the groups at the 2- and 3-positions are oleoyl and palmitoyl respectively. It has a role as an antigen.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)NC(=O)C)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4OC[C@@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O)NC(=O)C)O[C@@H]7[C@H](OC([C@@H]([C@H]7O[C@H]8[C@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)CO)CO)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O)CO)O)O)CO)O)O)O</smiles> is a highly branched amino oligosaccharide consisting of a D-GlcNAc residue at the reducing end with a beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-[alpha-L-Fuc-(1->4)-[beta-D-Gal-(1->3)]-beta-D-NAc-(1->2)-alpha-D-Man-(1->6)]-[beta-D-Xyl-(1->2)]-beta-D-Man-(1->4)-beta-D-GlcNAc nonasaccharide moiety attached via a beta-(1->4)-linkage and an L-Fuc residue attached via an alpha-(1->3)-linkage.
The molecule <smiles>C[N+](C)(C)CCOP([O-])([O-])=O</smiles> is the organophosphate oxoanion formed from choline by removal of two protons from the phosphate group. Major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])C3=CC[C@]4([H])[C@](C)(CC[C@H](O)[C@@]4(C)C([O-])=O)[C@@]3([H])CC[C@]12C)[C@H](C)CCCC(C)C</smiles> is A steroid acid anion that is the conjugate base of 3beta-hydroxy-4beta-methyl-5alpha-cholest-7-ene-4alpha-carboxylic acid, obtained via deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3beta-hydroxysteroid-4alpha-carboxylate .
The molecule <smiles>C[C@]12CC[C@]3([C@H]([C@@H]1CCC2=O)CCC4=CC(=O)C=C[C@@]43C)O</smiles> is a steroid that consists of androstane having double bonds at positions 1 and 4, two keto groups at positions 3 and 17 and a hydroxy group at position 9. It is a 17-oxo steroid, a 9-hydroxy steroid and a 3-oxo-Delta(1),Delta(4)-steroid. It derives from a hydride of an androstane.
The molecule <smiles>CC1=C(C2=CC=CC=C2N1)CCNCC3=CC=C(C=C3)/C=C/C(=O)NO.CC(C(=O)O)O</smiles> is a lactate salt having panobinostat(1+) as the counterion. A histone deacetylase inhibitor used in combination with bortezomib and dexamethasone for the treatment of multiple myeloma. It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor, an antineoplastic agent and an angiogenesis modulating agent. It is a lactate salt and an organoammonium salt. It contains a panobinostat(1+).
The molecule <smiles>O=C(O)C(CC(=O)O[C@@H]([C@@H](OC(=O)CC(C(=O)O)CC(=O)O)C[C@H](C[C@H](O)CCCC[C@@H](O)C[C@H](O)CN)C)[C@@H](CCCC)C)CC(=O)O</smiles> is Fumonisin-C1. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C1C2(CN1C(=O)C3=CC(=CC=C3)F)[C@H]([C@H](N2CC4=CC=CC=N4)CO)C5=CC=CC=C5</smiles> is (3-fluorophenyl)-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-pyridinylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C(C1=CC=C2OCOC2=C1)C(N3CCCC3)CCC</smiles> is 3,4-methylenedioxypyrovalerone. It has the role of psychotropic drug. It has the role of adrenergic uptake inhibitor. It has the role of dopamine uptake inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>[C@@H]1(O)[C@H](OP([O-])(=O)[O-])[C@H]([C@H](OP(OP([O-])(=O)[O-])(=O)[O-])[C@H]([C@@H]1OP(=O)([O-])[O-])OP([O-])(=O)[O-])OP([O-])(=O)[O-]</smiles> is fully deprotonated form of 5-diphospho-1D-myo-inositol 1,3,4,6-tetrakisphosphate; major species at pH 7.3. It is also related to or classified as myo-inositol polyphosphate, inositol phosphate oxoanion.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O(C1C2(C(C3(C(C(C(OC(=O)C)CC3OC(=O)C)(C)C)C1)C)CCC4(C2=CC(OC4C=5C=COC5)=O)C)C)C(=O)C</smiles> is [8,10-Diacetyloxy-1-(furan-3-yl)-4b,7,7,10a,12a-pentamethyl-3-oxo-1,5,6,6a,8,9,10,10b,11,12-decahydronaphtho[2,1-f]isochromen-5-yl] acetate. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>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(C(=O)NCCC(=O)NCCSC(=O)C(=O)CCC(=O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 1-carboxy group of 2-oxoglutaric acid. It derives from a 2-oxoglutaric acid. It is a conjugate acid of a 2-oxoglutaryl-CoA(5-).
The molecule <smiles>C1=CC=C(C(=C1)C(=O)CC(C(=O)[O-])N)N</smiles> is an alpha-amino-acid anion obtained by the deprotonation of the carboxy group of kynurenine. It is a conjugate base of a kynurenine.
The molecule <smiles>[H][C@]12O[C@H](C)[C@@H](C)C3=C(C)C(O)=CC(OC4=C1C(=O)C(C)=C1[C@H](C)[C@@H](C)O[C@@]41OC)=C23</smiles> is A furopyranoxanthene with formula C24H28O6. It is a natural product isolated from the fungus Penicillium citrinum B-57. It has the role of radical scavenger. It has the role of fungal metabolite.  It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as furopyranoxanthene.
The molecule <smiles>[H][C@]1([C@H](C)[C@@H](O)CCC(C)C)[C@@H](O)C[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C</smiles> is A C27-steroid that is cholesterol carrying a hydroxy group at position 16S and 22S. It has the role of plant metabolite. Its functional parent is cholesterol.  It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-sterol . It is also related to or classified as C27-steroid, 22-hydroxy steroid, cholestanoid.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN(C)C</smiles> is 1-[(4R,7S,8R)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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.