The molecule <smiles>[Th]</smiles> <smiles>[Th]</smiles> is thorium. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


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)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> <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)C(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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 <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)OP(=O)([O-])[O-])O</smiles> is a nucleoside 3'-phosphate(2-) which results from the removal of two protons from the phosphate group of 3'-CMP; major species at pH 7.3. It is a conjugate base of a 3'-CMP.


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C/C=C/C(/C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 9. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as acyclic carotene .


The molecule <smiles>C1C[NH2+]CC[NH2+]1</smiles> is a secondary aliphatic ammonium ion obtained by protonation of both amino groups of piperazine. It is a conjugate acid of a piperazine.


The molecule <smiles>[Am]</smiles> <smiles>[Am]</smiles> is americium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


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)CNC</smiles> <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)CNC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H]([C@@H]([C@H]([C@@H]3[C@H]2OP(=O)(O3)[O-])O)O)O)[NH3+])O)O)O</smiles> is zwitterionic form 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate having an anionic phosphate group and a protonated nitrogen. It is a tautomer of a 6-(alpha-D-glucosaminyl)-1D-myo-inositol 1,2-cyclic phosphate.


The molecule <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> <smiles>COc1cccc2C(=O)c3c(O)c4C[C@](O)(C[C@H](O[C@H]5C[C@H]([NH3+])[C@H](O)[C@H](C)O5)c4c(O)c3C(=O)c12)C(C)O</smiles> is an organic cation that is the conjugate acid of 13-dihydrodaunorubicin, obtained by protonation of the primary amino function. It is a conjugate acid of 13-dihydrodaunorubicin . It is also related to or classified as organic cation , ammonium ion 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</smiles> <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</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O</smiles> <smiles>N[C@@H](CCOC(=O)CCC(O)=O)C(O)=O</smiles> is the O-succinyl derivative of L-homoserine. It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of O-succinyl-L-homoserinate(1-) . It is also related to or classified as hemisuccinate , o-succinylhomoserine .


The molecule <smiles>C1=CC(=C(C=C1C=O)N)O</smiles> is a hydroxybenzaldehyde that is 4-hydroxybenzaldehyde bearing an additional amino substituent at position 3. It has a role as a bacterial metabolite. It is a hydroxybenzaldehyde and a substituted aniline.


The molecule <smiles>CCN(CCO)CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2</smiles> <smiles>CCN(CCO)CCCOC1=CC2=C(C=C1)C(NC1=NNC(CC(=O)NC3=CC(F)=CC=C3)=C1)=NC=N2</smiles> is A member of the of quinazolines that is 4-aminoquinazolin-7-ol in which the amino group at position 4 has been substituted by a 5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl group, while the hydroxy group at position 7 has been converted into the corresponding 3-[ethyl(2-hydroxyethyl)aminopropyl ether. It has the role of antineoplastic agent . It has the role of Aurora kinase inhibitor . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  . It is also related to or classified as primary alcohol  .     It is also related to or classified as monofluorobenzenes  . It is also related to or classified as pyrazoles , quinazolines , secondary amino compound , tertiary amino compound .


The molecule <smiles>CC(C)(C=C)C1=C(C2=CC=CC=C2N1)CC3=C[N+]4=C(CCC4)C(=O)N3</smiles> is a member of the class of indoles that is 1H-indole substituted by a 3-methylbut-1-en-3-yl group at position 2 and a (1-hydroxy-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazin-5-ium-3-yl)methyl group at position 3. It is a member of indoles, a pyrrolopyrazine, an organic cation and an organic hydroxy compound.


The molecule <smiles>CCCCCC/C=C\\CCCCCCCC(=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 palmitoleic acid. It is an 11,12-saturated fatty acyl-CoA and a hexadecenoyl-CoA. It derives from a palmitoleic acid. It is a conjugate acid of a palmitoleoyl-CoA(4-).


The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)O</smiles> <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)O</smiles> is A sesquiterpenoid that is 8,8a-dihydroazulen-1(7H)-one substituted by an ethyl, methyl, hydroxy and methyl groups at positions 3, 6, 8S, and 8aR, respectively. It is a fungal metabolite isolated from Penicillium sp. SCS-KFD08 and Aspergillus aculeatus. It has the role of marine metabolite . It has the role of Aspergillus metabolite . It has the role of Penicillium metabolite .  It is also related to or classified as secondary alcohol  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound .


The molecule <smiles>CC[C@@H]1[C@@]([C@@H]([C@H]([C@H]([C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)N(C)C)O)(C)O)C)N)C)O)(C)O</smiles> is a macrolide antibiotic that is erythromycin A in which the ketone group has been converted into the corresponding imine and then reduced to give the corresponding amino compound (the 9S diastereoisomer).


The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>N[C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)O</smiles> <smiles>N[C@@H](CS/C(=N\O)/CC=1C=CC=CC1)C(=O)NCC(=O)O</smiles> is an S-conjugate in which the mercapto hydrogen of L-cysteinylglycine  has been replaced by an N-hydroxy-2-phenylethanimidoyl group. Its functional parent is L-cysteinylglycine . It is also related to or classified as N-hydroxyimidothioate  . It is also related to or classified as dipeptide  . It is also related to or classified as S-conjugate .


The molecule <smiles>CCCCCCCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It derives from a (R)-3-hydroxypalmitic acid. It is a conjugate acid of a (R)-3-hydroxypalmitoyl-CoA(4-).


The molecule <smiles>[H][C@@]12NC(=[NH2+])N[C@]11N(CCC1(O)O)C(=[NH2+])N[C@H]2COC(N)=O</smiles> <smiles>[H][C@@]12NC(=[NH2+])N[C@]11N(CCC1(O)O)C(=[NH2+])N[C@H]2COC(N)=O</smiles> is an iminium ion resulting from the protonation of the two imine groups of saxitoxin; major species at pH 7.3. It is a conjugate acid of saxitoxin . It is also related to or classified as iminium ion .


The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H]([C@H](C)[NH3+])O)O)O)O)O</smiles> is an ammonium ion resulting from the protonation of the amino group of (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol. Major species at pH 7.3. It is a conjugate acid of a (2S,3S,5R,10R,12S,14S,15R,16R)-2-amino-12,16-dimethylicosane-3,5,10,14,15-pentol.


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2C[C@@H]3[C@@H]([C@H](N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (6S,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-8-(hydroxymethyl)-N-(4-methoxyphenyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. 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)NC3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <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)CNC</smiles> is 1-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-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@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4(CC[C@@]6([C@]7(CC[C@H](C[C@]7([C@@H]([C@@H]([C@@]56[H])O)O)[H])O)C)[H])C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of beta-muricholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1=C(OC=C1COP(=O)([O-])[O-])C[NH3+]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups and protonation of the amino group of [5-(aminomethyl)-3-furyl]methyl phosphate; major species at pH 7.3. It is a conjugate base of a [5-(aminomethyl)-3-furyl]methyl phosphate.


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C2=CC(=CC(=C2)O)O)O)O</smiles> is a stilbenol that is cis-stilbene carrying four hydroxy substituents at positions 3, 5, 3', and 4'. It is a stilbenol and a polyphenol. It derives from a hydride of a cis-stilbene.


The molecule <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> <smiles>CC(C)=CCC\C(C)=C\C=C\C(\C)=C\C=C\C(\C)=C\C=C/C=C(\C)/C=C/C=C(\C)/C=C/C=C(\C)CCC=C(C)C</smiles> is an acyclic carotene that is lycopene having a cis-double bond at position 15. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as acyclic carotene .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CS3)[C@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)C</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(4-methylphenyl)sulfonylamino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H](C(=O)[O-])NC(=O)[C@@H](C)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)O)NC(=O)C</smiles> is the carbohydrate acid derivative anion formed by loss of a proton from the carboxy group of N-acetyl-alpha-D-muramoyl-L-alanine; principal microspecies at pH 7.3. It is a conjugate base of a N-acetyl-alpha-D-muramoyl-L-alanine.


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C(O)=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid. It has the role of bile acid metabolite . It is a conjugate acid of 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as hydroxy monocarboxylic acid , 12alpha-hydroxy steroid , 24-hydroxy steroid .


The molecule <smiles>Cl.NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> <smiles>Cl.NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is the hydrochloride salt of thiobenzyl benzyloxycarbonyl-L-lysinate. It is a substrate for a sensitive colorimetric assay for trypsin-like enzymes. It is also related to or classified as hydrochloride .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)NC(=O)C)OC[C@@H]4[C@@H]([C@@H]([C@H]([C@H](O4)O)NC(=O)C)O)O)CO)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (1->3), (1->4) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>[O]O[O-]</smiles> <smiles>[O]O[O-]</smiles> is ozonide. It is also related to or classified as triatomic oxygen , inorganic radical anion .


The molecule <smiles>NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> <smiles>NCCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is an L-lysine derivative that is L-lysine in which the amino group is replaced by a [(benzyloxy)carbonyl]amino group and the carboxy group is replaced by a (benzylsulfanyl)carbonyl group. It is a substrate for a sensitive colorimetric assay for trypsin-like enzymes. It is also related to or classified as carbamate ester , L-lysine derivative , thiocarboxylic ester , primary amino compound , benzyl ester .


The molecule <smiles>[H][C]=O</smiles> <smiles>[H][C]=O</smiles> is an organic radical derived from formaldehyde. Its functional parent is formaldehyde . It is also related to or classified as organic radical .


The molecule <smiles>O([C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC([H])=O)C)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC([H])=O)O)O</smiles> <smiles>O([C@@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)NC([H])=O)C)O)[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)C)NC([H])=O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)C)NC([H])=O)O)O</smiles> is an amino trisaccharide consisting of three N-formyl-alpha-D-perosamine residues linked sequentially (1->2). It is also related to or classified as amino trisaccharide .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CCCC/C=C/C(=O)O)O)O</smiles> is an (omega-1)-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E,8R)-8-hydroxynon-2-enoic acid with ascarylopyranose (the alpha anomer). It is a major component of the dauer pheromone, used by the nematode Caenorhabditis elegans as a population-density signal to promote entry into an alternate larval stage, the nonfeeding and highly persistent dauer diapause, and also synergises with ascr#2, ascr#4, and ascr#8 in male attraction. It has a role as a Caenorhabditis elegans metabolite and a pheromone. It is an alpha,beta-unsaturated monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a (2E,8R)-8-hydroxynon-2-enoic acid. It is a conjugate acid of an ascr#3(1-).


The molecule <smiles>[Yb]</smiles> <smiles>[Yb]</smiles> is ytterbium. It is also related to or classified as lanthanoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]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-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> <smiles>O[C@](CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is the (S)-enantiomer of fluoxytioconazole (thione). It is also related to or classified as 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile  .


The molecule <smiles>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C)O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C)O)[H])[H]</smiles> is definition: A 3-oxo-5alpha-steroid formed from corticosterone by reduction across the C4-C5 double bond. Its functional parent is corticosterone . It is also related to or classified as 3-oxo-5alpha-steroid  .


The molecule <smiles>C[N+]1(CCC2=CC(=C(C=C2C1CC3=CC(=C(C=C3)OC)OC)OC)OC)CCC(=O)OCCCCCOC(=O)CC[N+]4(CCC5=CC(=C(C=C5C4CC6=CC(=C(C=C6)OC)OC)OC)OC)C.C1=CC=C(C=C1)S(=O)(=O)[O-].C1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the bisbenzenesulfonate salt of atracurium. It has a role as a nicotinic antagonist and a muscle relaxant. It is a quaternary ammonium salt and an organosulfonate salt. It contains an atracurium.


The molecule <smiles>Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1</smiles> <smiles>Cc1nc2CCN(C(=O)c3ccc(NC(=O)c4ccccc4-c4ccccc4)cc3)c3ccccc3-c2[nH]1</smiles> is the amide resulting from the formal condensation of 4-[(biphenyl-2-ylcarbonyl)amino]benzoic acid with the benzazepine nitrogen of 2-methyl-1,4,5,6-tetrahydroimidazo[4,5-d][1]benzazepine. It is an antagonist for two of the three types of arginine vasopressin (AVP) receptors, V1a and V2. It is used as its hydrochloride salt for the treatment of hyponatraemia (low blood sodium levels) caused by syndrome of inappropriate antidiuretic hormone (SIADH). It has the role of aquaretic . It has the role of vasopressin receptor antagonist . It is also related to or classified as benzazepine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)NCCO</smiles> is an N-(long-chain-acyl)ethanolamine that is the ethanolamide of docosanoic acid. It is a N-(saturated fatty acyl)ethanolamine and a N-(long-chain-acyl)ethanolamine. It derives from a docosanoic acid.


The molecule <smiles>CC(C)[C@@H]1C[C@H]([C@H]2[C@]1(CC[C@@]3([C@@]2(C[C@H](C4=C3C(=O)C[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)O)C)C)CO)O</smiles> is a pentacyclic triterpenoid of the class of arborinane-type terpenoids isolated from the roots of Rubia yunnanensis. It has a role as a metabolite and a plant metabolite. It is a tetrol, a cyclic terpene ketone and a pentacyclic triterpenoid.


The molecule <smiles>C1(C2=CC=C(O)C=C2)=C(/C(=C/C3=CC(C(=O)C=C3)=O)/OC1=O)[O-]</smiles> <smiles>C1(C2=CC=C(O)C=C2)=C(/C(=C/C3=CC(C(=O)C=C3)=O)/OC1=O)[O-]</smiles> is (2Z)-2-[(3,4-dioxocyclohexa-1,5-dien-1-yl)methylidene]-4-(4-hydroxyphenyl)-5-oxo-2,5-dihydrofuran-3-olate. Its functional parent is aspulvinone E(1-) . It is also related to or classified as organic anion .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=O)(O)O)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 oscr#20. It derives from an oscr#20. It is a conjugate acid of an oscr#20-CoA(4-).


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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(CC[C@@]56[H])[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allodeoxycholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2OC3=C(OC4=CC(=O)C=C(C4=C3)O)C5=CC(=C(C=C5)[O-])O)CO)O)O)O)O)O</smiles> is an organic anion obtained by deprotonation of the 5 and 7 positions of cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside]. It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-[beta-D-xylosyl-(1->2)-beta-D-galactoside].


The molecule <smiles>[Np]</smiles> <smiles>[Np]</smiles> is neptunium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound .


The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])OP(=O)(O)[O-])O)O</smiles> is a ribonucleoside triphosphate oxoanion arising from deprotonation of three of the four triphosphate OH groups of cytidine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of a CTP.


The molecule <smiles>CC(=C)C1CCC(C)=CC1O</smiles> <smiles>CC(=C)C1CCC(C)=CC1O</smiles> is isopiperitenol. It has the role of volatile oil component . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>[Pu]</smiles> <smiles>[Pu]</smiles> is plutonium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


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(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CC[C@@](C)([C@]4(CC[C@@]5([C@@]4([C@H](C[C@@]6([C@]7(CC[C@H](C[C@@]7(C[C@H]([C@@]56[H])O)[H])O)C)[H])O)C)[H])[H])[H])=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A steroidal acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate functions of allocholoyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-24:0).


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O</smiles> is a quercetin O-glycoside that is quercetin attached to a alpha-D-rhamnopyranosyl moiety at position 7 via a glycosidic linkage. It has a role as a metabolite. It is an alpha-D-rhamnoside, a monosaccharide derivative, a tetrahydroxyflavone, a quercetin O-glycoside and a member of flavonols. It derives from an alpha-D-rhamnose.


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=NC=C3</smiles> <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=NC=C3</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C=O)O)[H])[H]</smiles> <smiles>C1[C@@]2([C@@]([C@@]3([C@@](C1)(CC(CC3)=O)[H])C)([C@H](C[C@@]4([C@@](CC[C@@]24[H])([H])C(CO)=O)C=O)O)[H])[H]</smiles> is A 3-oxo-5alpha-steroid formed from aldosterone by reduction across the C4-C5 double bond. Its functional parent is aldosterone . It is also related to or classified as 3-oxo-5alpha-steroid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is a triacylglycerol 46:0 in which the acyl groups at positions 1, 2 and 3 are specified as dodecanoyl, hexadecanoyl and octadecanoyl respectively. It has a role as a Papio hamadryas metabolite. It is a triacylglycerol 46:0 and a triacyl-sn-glycerol.


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP(O)([O-])=O)[C@@H](O)[C@H]1O</smiles> is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate acid of ADP(3-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CCCC(O)(CC(O)=O)C(O)=O</smiles> <smiles>CCCC(O)(CC(O)=O)C(O)=O</smiles> is A dicarboxylic acid that is malic acid (2-hydroxysuccinic acid) in which the hydrogen at position 2 is substituted by a propyl group. Its functional parent is succinic acid .  It is also related to or classified as 2-hydroxy carboxylic acid  . It is also related to or classified as dicarboxylic acid , 3-hydroxy carboxylic acid .


The molecule <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> <smiles>O[C@@H]1[C@@H](COC(=O)CC(O)=O)O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@H]1O</smiles> is an anthocyanin cation consisting of cyanidin having a 6-O-malonyl-beta-D-glucosyl residue attached at the 3-hydroxy position. 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  .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3(CC[C@]2(C[C@@H](C1)O)[H])[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of allodeoxycholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>C1C[C@H](NC1)C(=O)N</smiles> is the carboxamide derivative of L-proline. It is an amino acid amide, a pyrrolidinecarboxamide and a L-proline derivative. It is a conjugate base of a (2S)-2-carbamoylpyrrolidin-1-ium.


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=C(C=C3)OC</smiles> <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=C(C=C3)OC</smiles> is (3R,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-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>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@H](C)CO)C)CNC</smiles> is 1-(3,5-dimethyl-4-isoxazolyl)-3-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC(C(C(C(C(CO)O)O)O)(OC)OC)OC</smiles> is a tetrol that is hexane-1,2,3,4-tetrol carrying two methoxy substituents at both position 5 and position 6. It is a ketal and a tetrol.


The molecule <smiles>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)CNC</smiles> <smiles>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)CNC</smiles> is 4-(dimethylamino)-N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> <smiles>Oc1ccc(c(O)c1)-c1coc2cc([O-])ccc2c1=O</smiles> is A flavonoid oxoanion obtained by deprotonation of the 7-hydroxy group of 2'-hydroxydaidzein. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of anti-inflammatory agent . It is also related to or classified as flavonoid oxoanion .


The molecule <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> <smiles>C1[C@@]2([C@]3(C[C@@H]([C@]4([C@]([C@@]3([C@@H](C[C@]2(C[C@@H](C1)O)[H])O)[H])(CC[C@]4([H])[C@@H](CCC([O-])=O)C)[H])C)O)[H])C</smiles> is A bile acid anion that is the conjugate base of allocholic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as bile acid anion .


The molecule <smiles>CC(C)CCC/C(=C/CC/C(=C/CC/C(=C\\CCC(C)CCOP(=O)([O-])O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O)O)O)/C)/C)/C</smiles> is an organophosphate oxoanion arising from deprotonation of the carboxy and phosphate groups of archaeal dolichyl beta-D-glucuronosyl-(1->4)-alpha-D-glucosyl phosphate; major species at pH 7.3. Dolichol used by archaea is is generally much shorter (C55-C60) than that used by eukaryotes and may have additional saturation positions in the chain. It is an organophosphate oxoanion and a carbohydrate acid derivative anion. It derives from an archaeal dolichol.


The molecule <smiles>[Se-][C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO</smiles> <smiles>[Se-][C@@H]1O[C@@H]([C@H](O)[C@@H]([C@H]1O)O)CO</smiles> is major microspecies at pH 7.3. It is also related to or classified as organoselenium compound .


The molecule <smiles>CC(C)C1CCC(C)CC1O</smiles> <smiles>CC(C)C1CCC(C)CC1O</smiles> is any secondary alcohol that is one of the eight possible diastereoisomers of 5-methyl-2-(propan-2-yl)cyclohexan-1-ol. It has the role of volatile oil component .  It is also related to or classified as secondary alcohol  . It is also related to or classified as p-menthane monoterpenoid .


The molecule <smiles>CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> <smiles>CN(C)CCC(c1ccc(Br)cc1)c1ccccn1</smiles> is pheniramine in which the hydrogen at position 4 of the phenyl substituent is substituted by bromine. A histamine H1 receptor antagonist, brompheniramine is used (commonly as its maleate salt) for the symptomatic relief of allergic conditions, including rhinitis and conjunctivitis. It has the role of H1-receptor antagonist . It has the role of anti-allergic agent .  It is also related to or classified as organobromine compound  . It is also related to or classified as pyridines .


The molecule <smiles>C1C(NC2=C(N1)N=C(NC2=O)N)C(=O)[O-]</smiles> is the monocarboxylic acid anion obtained via deprotonation of the carboxy group of 5,6,7,8-tetrahydropterin-6-carboxylic acid; major species at pH 7.3.


The molecule <smiles>[Cm]</smiles> <smiles>[Cm]</smiles> is curium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5</smiles> is (6R,7R,8S)-4-[1,3-benzodioxol-5-yl(oxo)methyl]-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> <smiles>O1C([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(OC)C(O)=C3)C4=CC(OC)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Spinacetin 3-gentiobioside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)O)O</smiles> <smiles>[C@@H]1(C=C[C@@H](CC1)CC(=O)C(=O)O)O</smiles> is A tetrahydro-4-hydroxyphenylpyruvic acid with (1S,4R)-stereochemistry. It has the role of bacterial metabolite . It is a conjugate acid of 3-[(1S,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate . It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvic acid  .


The molecule <smiles>COC1=C(C=CC(=C1)C[C@H]2COC(=O)[C@@H]2CC3=CC(=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)O</smiles> is a lignan that is (-)-matairesinol in which one of the phenolic hydroxy groups has been replaced by a beta-D-glucosyl residue. It has a role as a plant metabolite. It is a gamma-lactone, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a (-)-matairesinol.


The molecule <smiles>CC1=CC(=C(C(=C1)Cl)OP(=S)(OC)OC)Cl</smiles> is an organic thiophosphate that is 2,6-dichloro-4-methylphenol in which the hydrogen of the hydroxy group group has been replaced by a dimethoxyphosphorothioyl group. Tolclofos-methyl is a phospholipid biosynthesis inhibitor and fungicide that is used for controlling soil-borne diseases caused by Typhula incarnata, Corticium rolfsii, Typhula ishikariensis, and Rhizoctonia solani. It has a role as an antifungal agrochemical. It is an organic thiophosphate and a dichlorobenzene.


The molecule <smiles>[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO</smiles> <smiles>[Cl-].[Cl-].CC[C@@H](CO)[NH2+]CC[NH2+][C@@H](CC)CO</smiles> is the dihydrchloride salt of ethambutol. A bacteriostatic antimycobacterial drug, it is effective against Mycobacterium tuberculosis and some other mycobacteria. It is used in combination with other antituberculous drugs in the treatment of pulmonary and extrapulmonary tuberculosis; resistant strains of M. tuberculosis are readily produced if ethambutol dihydrochloride is used alone. It has the role of antitubercular agent . It is also related to or classified as hydrochloride .


The molecule <smiles>C=1(C(NC=2C=C(C(=CC2)O)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> <smiles>C=1(C(NC=2C=C(C(=CC2)O)C)=CC=NC1)S(NC(NC(C)C)=O)(=O)=O</smiles> is A member of the class of phenols that is torasemide which carries a hydroxy group at position 4' of the phenyl ring. It is a metabolite of torasemide. It has the role of drug metabolite . It has the role of human xenobiotic metabolite . Its functional parent is torasemide . It is also related to or classified as phenols  .   It is also related to or classified as N-sulfonylurea  . It is also related to or classified as aminopyridine , secondary amino compound .


The molecule <smiles>O1C23O[C@](C[C@]1(CC2)C=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(OC7C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]</smiles> <smiles>O1C23O[C@](C[C@]1(CC2)C=O)([C@]4(O[C@@]([C@@H](O)[C@]5(OC6(O[C@@](CCC6)([C@H](C(OC7C[C@](O[C@@]7(C=CC(=C[C@@H](C[C@@]8(O[C@@]3(CC8)[H])C)C)C)[H])([C@]9(OCC[C@H]([C@H]9O)C)O)[H])=O)C)[H])CC5)[H])(CC4=O)C)[H])[H]</smiles> is Pectenotoxin 3. It has the role of marine metabolite . It is also related to or classified as polycyclic ether , spiroketal .


The molecule <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)O)O</smiles> <smiles>[C@@H]1(C=C[C@H](CC1)CC(=O)C(=O)O)O</smiles> is A tetrahydro-4-hydroxyphenylpyruvic acid with (1R,4R)-stereochemistry. It has the role of bacterial metabolite . It is a conjugate acid of 3-[(1R,4R)-4-hydroxycyclohex-2-en-1-yl]pyruvate . It is also related to or classified as tetrahydro-4-hydroxyphenylpyruvic acid  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-N-acylsphingosine in which the acyl group specified is tricosanoyl. It has a role as a mouse metabolite. It derives from a tricosanoic acid.


The molecule <smiles>CO[C@H](C)[C@H](N)C(O)=O</smiles> <smiles>CO[C@H](C)[C@H](N)C(O)=O</smiles> is an L-threonine derivative that is L-threonine with a methyl group replacing the hydrogen on the hydroxy side chain. It has the role of bleaching agent . It has the role of antibacterial agent . It is also related to or classified as ether  . It is also related to or classified as non-proteinogenic L-alpha-amino acid , L-threonine derivative .


The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COP(=O)([O-])[O-])O)C)O</smiles> is a steroid phosphate oxoanion which is the dianion obtained by deprotonation of the phosphate OH groups of cortisol phosphate. It is a conjugate base of a cortisol phosphate.


The molecule <smiles>CC(=O)N[C@@H]1[C@H](CC(O[C@H]1C=O)(C(=O)O)O)O</smiles> is the diketoaldonic acid derivative that is N-acetylneuraminic acid after formal dehydroxylation and subsequent removal of C-8 and C-9, and reduction of the 7-hydroxy group. It is a diketoaldonic acid derivative and an aldehyde. It derives from a N-acetylneuraminic acid.


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(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(=O)CCC(=O)C=4C=CC=CC4C(=O)O)=O)=O)O)C)(=O)O)(=O)O)[C@H]([C@H]1O)OP(O)(O)=O</smiles> is A member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has the role of Escherichia coli metabolite . Its functional parent is 2-succinylbenzoic acid . It is a conjugate acid of 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)O)O</smiles> <smiles>[C@@H]1(C=C/C(/CC1)=C\C(=O)C(=O)O)O</smiles> is A 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid having 1Z,4R stereochemistry. It has the role of bacterial metabolite . It is a conjugate acid of 3-[(1Z,4R)-4-hydroxycyclohex-2-en-1-ylidene]pyruvate . It is also related to or classified as 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvic acid  .


The molecule <smiles>C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C[NH2+]C[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O.C1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C=C(C(=C2I)C(=O)[O-])I)I)I)C(=O)[O-])I</smiles> is an organoammonium salt obtained by reaction of adipiodone with two equivalents of 1-deoxy-1-(methylamino)-D-glucitol. It is a contrast agent used in diagnostic imaging. It has a role as a radioopaque medium. It contains an adipiodone(2-).


The molecule <smiles>C([C@H](C(=O)OP(=O)(O)O)O)OP(=O)(O)O</smiles> is the (R)-enantiomer of 3-phosphoglyceroyl dihydrogen phosphate. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is an acyl monophosphate and a 2,3-bisphosphoglyceric acid. It derives from a D-glyceric acid. It is a conjugate acid of a 3-phosphonato-D-glyceroyl phosphate(4-).


The molecule <smiles>O(C(=O)CC\C=C\CC/C=C/C)C</smiles> <smiles>O(C(=O)CC\C=C\CC/C=C/C)C</smiles> is Methyl 4,8-decadienoate. It is also related to or classified as fatty acid methyl ester  .


The molecule <smiles>C1=CC(=CC=C1C2=C(C(=C(C=C2)Cl)Cl)Cl)Cl</smiles> is a tetrachlorobiphenyl in which the chlorines are positions at positions 2, 3, 4, and 4'. It is a tetrachlorobiphenyl, a trichlorobenzene and a member of monochlorobenzenes.


The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O</smiles> <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC(O)=O)C(=O)NCCCC[C@@H](N)C(O)=O</smiles> is N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine. Its functional parent is UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid . It is a conjugate acid of N(6)-(UDP-N-acetylmuramoyl-L-alanyl-D-alpha-glutamyl)-D-lysine(3-) . It is also related to or classified as UDP-glycopeptide .


The molecule <smiles>CC1=CC(N(C2=CC3=C(C=C12)C(=C4C=C5C(=CC([N+](=C5C=C4O3)C)(C)C)C)C6=C(C=CC(=C6)NC(=O)C7=CC=C(C=C7)CCl)C(=O)[O-])C)(C)C</smiles> is the 6-isomer of a fluorescent dye with an emission wavelength of 602 nm, derived from a heteropentacyclic ring system. It has a role as a fluorochrome.


The molecule <smiles>[Bk]</smiles> <smiles>[Bk]</smiles> is berkelium atom. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC(=C4)F</smiles> is (6S,7R,8R)-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) obtained by deprotonation of the phosphate group of N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine; major species at pH 7.3. It is a conjugate base of a N-hexadecanoyl-1,2-dihexadecanoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)O</smiles> <smiles>C(=O)([C@@H](NC(=O)C)C=1C=CC=CC1)O</smiles> is an N-acyl-L-alpha-amino acid that is L-alpha-phenylglycine in which a hydrogen attached to the nitrogen has been replaced by an acetyl group. Its functional parent is L-alpha-phenylglycine . It is a conjugate acid of N-acetyl-L-alpha-phenylglycinate . It is also related to or classified as glycine derivative , N-acyl-L-alpha-amino acid , non-proteinogenic amino acid derivative .


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)NC(=O)[C@H](CCC(=O)[O-])N</smiles> is a gamma-amino-acid anion obtained by deprotonation of the side-chain carboxy group of N-(alpha-L-glutamyl)-2-naphthylamine. It is a conjugate base of a N-(alpha-L-glutamyl)-2-naphthylamine.


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C/COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a polyprenol diphosphate compound having nineteen prenyl units with undefined stereochemistry about the double bonds. It has a role as a Saccharomyces cerevisiae metabolite.


The molecule <smiles>CN(C)CCC1=CNC2=C1C=C(C=C2)C[C@H]3COC(=O)N3</smiles> is a member of the class of tryptamines that is N,N-dimethyltryptamine in which the hydrogen at position 5 of the indole ring has been replaced by a [(4S)-2-oxo-1,3-oxazolidin-4-yl]methyl group. A serotonin 5-HT1 B and D receptor agonist, it is used for the treatment of migraine. It has a role as a serotonergic agonist, a vasoconstrictor agent and an anti-inflammatory drug. It is a member of tryptamines and an oxazolidinone. It derives from a N,N-dimethyltryptamine.


The molecule <smiles>C[N+](C)(C)CC(=O)CC([O-])=O</smiles> <smiles>C[N+](C)(C)CC(=O)CC([O-])=O</smiles> is an ammonium betaine that is the conjugate base of 3-dehydrocarnitinium; major species at pH 7.3. It has the role of human metabolite . It is also related to or classified as ammonium betaine .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@]1(OC)C(=O)C=C(OC)[C@@H]5O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@@H]4OC)O)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@]1(OC)C(=O)C=C(OC)[C@@H]5O)O</smiles> is Elloramycin C. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> <smiles>CCCCCCCCCCCCCCCCCCC(=O)OC(CC([O-])=O)C[N+](C)(C)C</smiles> is an O-acylcarnitine having nonadecanoyl as the acyl substituent. Its functional parent is nonadecanoic acid .  It is also related to or classified as carboxylic ester  . It is also related to or classified as O-acylcarnitine , ammonium betaine .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)OC[C@@H]4[C@@H]([C@@H]([C@H](C(O4)O)NC(=O)C)O)O)NC(=O)C)CO)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-D-galactose, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-beta-D-galactosamine residues linked sequentially (1->3), (1->3) and (1->6), to the beta-D-galactose residue of which is also linked (1->2) an alpha-L-fucose residue. It is an amino pentasaccharide, a galactosamine oligosaccharide and a glucosamine oligosaccharide.


The molecule <smiles>C[C@]12[C@H]3[C@@H]([C@@]45C[C@@H](CC[C@H]4[C@@]3(C[C@@H]([C@@H]1O)O)OC2=O)C(=C)C5)C(=O)O</smiles> is a lactone, a C19-gibberellin and a gibberellin monocarboxylic acid. It is a conjugate acid of a gibberellin A34(1-).


The molecule <smiles>[NH3+]CCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> <smiles>[NH3+]CCCC[C@H](NC(=O)OCC1=CC=CC=C1)C(=O)SCC1=CC=CC=C1</smiles> is A primary ammonium ion that is the conjugate acid of thiobenzyl benzyloxycarbonyl-L-lysinate resulting from the protonation of the primary amino group; major species at pH 7.3. It is a conjugate acid of thiobenzyl benzyloxycarbonyl-L-lysinate . It is also related to or classified as primary ammonium ion  .


The molecule <smiles>CCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)CC2=CC=CC=C2)C)CC(C)C)C(C)C</smiles> is a 19-membered cyclodepsipeptide consisting of a 3-hydroxy-4-methyldecanoyl moiety linked to the peptide sequence of 5 amino acids. Isolated from the fermentation broth of marine actinomycete Salinispora arenicola, it has been found to block tumour necrosis factor (TNF)-induced activation of NFkappaB-Luc human embryonic kidney cells. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide and a macrocycle. It derives from a (3S,4S)-3-hydroxy-4-methyldecanoic acid.


The molecule <smiles>OC(=O)CCNCCCCNCCCN</smiles> <smiles>OC(=O)CCNCCCCNCCCN</smiles> is Spermic acid 1. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](NC(C)=O)[C@H](OC[C@H]3O[C@H](O)[C@H](NC(C)=O)[C@@H](O[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino pentasaccharide comprising a linear tetrasaccharide chain of alpha-N-acetylneuraminyl, beta-D-galactose, N-acetyl-beta-D-glucosamine and N-acetyl-alpha-D-galactosamine residues linked sequentially (2->6), (1->4) and (1->6), to the N-acetyl-alpha-D-galactosamine residue at the reducing end of which is also linked (1->3) a further beta-D-galactose residue. It is also related to or classified as galactosamine oligosaccharide , glucosamine oligosaccharide , amino pentasaccharide .


The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)F)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[(4-fluorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@H](OC)[C@@H]([C@H]4O)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@@]1(O)C(=O)C=C(OC)[C@@H]5O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@@H]([C@H](OC)[C@@H]([C@H]4O)OC)C)=C(C3C)C(=O)OC)C=C2C(=O)[C@]5([C@@]1(O)C(=O)C=C(OC)[C@@H]5O)O</smiles> is Elloramycin B. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


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)CC3CCCCC3</smiles> <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)CC3CCCCC3</smiles> is 1-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-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>CC1=NC2=C(C=C1)C(=CC(=C2O)Cl)Cl</smiles> is a monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has a role as an antibacterial drug, an antiseptic drug and an antiprotozoal drug. It is an organochlorine compound and a monohydroxyquinoline.


The molecule <smiles>C1=C(C=C(C(=C1[N+](=O)[O-])O)[N+](=O)[O-])[N+](=O)[O-]</smiles> is a C-nitro compound comprising phenol having three nitro substtituents at the 2-, 4- and 6-positions. It has a role as an explosive, an antiseptic drug and a fixative. It derives from a 1,3,5-trinitrobenzene and a phenol. It is a conjugate acid of a picrate anion.


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C</smiles> is a glucosyl-N(6)-isopentenyladenine in which the glucosyl moiety is in the pyranose form, has alpha-D-configuration and is located at position N-9. It is a glucosyl-N(6)-isopentenyladenine and a N-glycosyl compound.


The molecule <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2CC(CCCCC)=O</smiles> <smiles>C1(=O)N2C(=NC3=C1NC(N3)=O)NC=C2CC(CCCCC)=O</smiles> is A nucleobase adduct that is the 2-oxo derivative of 7-(2'-oxo-heptyl)-1,N(2)-ethenoguanine. Its functional parent is guanine . It is also related to or classified as oxopurine .


The molecule <smiles>CC(C)N(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> <smiles>CC(C)N(C[C@H]1[C@@H]([C@H](N1S(=O)(=O)C)CO)C2=CC=CC=C2)C(=O)CN(C)C</smiles> is 2-(dimethylamino)-N-[[(2R,3S,4S)-4-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-2-azetidinyl]methyl]-N-propan-2-ylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/C[C@]12[C@H](O1)[C@@H](C(=CC2=O)OC)OC(=O)C)/C)/C)C</smiles> is a class II yanuthone that is yanuthone X2 in which the hydroxy group at position 4 of the 5,6-epoxycyclohex-2-en-1-one core has been converted to the corresponding acetate ester. Like yanuthone X2, yanuthone X1 has been isolated from the filamentous fungus Aspergillus niger, but shows much lower antifungal activity towards the pathogenic yeast Candida albicans than yanuthone X2 (IC50 >100 muM for yanuthone X1, compared with = 51.7 +-4.7 muM for yanuthone X2). It has a role as an Aspergillus metabolite. It is a class II yanuthone, an enol ether and an acetate ester. It derives from a yanuthone X2.


The molecule <smiles>C(C(=O)O)NC(=O)C(F)(F)F</smiles> is an N-acylglycine resulting from the formal condensation of the amino group of glycine with the carboxy group of trifluoroacetic acid. It is a N-acylglycine, a secondary carboxamide and a trifluoroacetamide.


The molecule <smiles>CC(C)(CCCCCCCCCCC(C)(C)CC(=O)O)CC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is hexadecanedioic acid carrying methyl groups at positions 3 and 14. It is a free fatty acid 1 (FFA1/GPR40) receptor agonist and an ATP citrate lyase inhibitor, and exhibits hypolipidemic and antidiabetogenic properties. It has a role as an antilipemic drug, an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor, an EC 2.3.3.8 (ATP citrate synthase) inhbitor, a G-protein-coupled receptor agonist and a hypoglycemic agent.


The molecule <smiles>[C@H]1(C[C@H]([C@@H](CO1)NC=O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> <smiles>[C@H]1(C[C@H]([C@@H](CO1)NC=O)O)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> is an amino disaccharide consisting of a 4-formamido-alpha-D-threo-pentopyranosyl residue linked (1->3) to anN-formyl-alpha-D-perosamine residue. It is also related to or classified as amino disaccharide .


The molecule <smiles>C/C=C/C1=C(C(=O)C2=C(O1)[C@H](NC2=O)O)O</smiles> is a member of the class of pyranopyrroles that is 2-[(1E)-prop-1-en-1-yl]-6,7-dihydropyrano[2,3-c]pyrrole-4,5-dione carrying two additional hydroxy substituents at positions 3 and 7. Originally isolated from Aspergillus niger. It has a role as an Aspergillus metabolite, a marine metabolite and an antioxidant. It is a pyranopyrrole, a gamma-lactam, an enol, a secondary alcohol and a cyclic ketone.


The molecule <smiles>Br.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3</smiles> <smiles>Br.[H][C@]12C[C@@H](O)C=C[C@]11CCN(C)CC3=C1C(O2)=C(OC)C=C3</smiles> is the hydrobromide salt of galanthamine. It is also related to or classified as hydrobromide  .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(CSS1)C(=O)[O-]</smiles> is a monocarboxylic acid anion and a member of dithiolanes. It is a conjugate base of an asparagusic acid. It derives from a hydride of a 1,2-dithiolane.


The molecule <smiles>CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> <smiles>CCNC(=O)N1CCN(CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is A member of the class of ureas that is urea in which three of the four hydrogens are replaced by ethyl and 4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl groups. An atypical antipsychotic which was in clinical development for the treatment of schizophrenia and substance-related disorders. It is a potent 5-HT2A antagonist and used in veterinary medicine because of its sedative effect on pigs. It has the role of geroprotector . It has the role of anxiolytic drug . It has the role of serotonergic antagonist . It has the role of dopamine uptake inhibitor . It has the role of second generation antipsychotic . It is also related to or classified as secondary carboxamide  .    It is also related to or classified as monofluorobenzenes  . It is also related to or classified as N-alkylpiperazine , ureas , diarylmethane .


The molecule <smiles>COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1</smiles> <smiles>COc1cc(O)c(C(=O)CCc2ccccc2)c(O)c1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 2' and 6' and a methoxy group at position 4' respectively. It has the role of radical scavenger . It has the role of antiplasmodial drug . Its functional parent is dihydrochalcone . It is also related to or classified as monomethoxybenzene , polyphenol , dihydrochalcones .


The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is A steroidal acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (22E)-3-oxochola-4,22-dien-24-oic acid. It is a conjugate acid of (22E)-3-oxochola-4,22-dien-24-oyl-CoA(4-) . It is also related to or classified as steroidal acyl-CoA .


The molecule <smiles>C1CCN2C[C@@H]3C[C@H]([C@H]2C1)CN4[C@@H]3CCCC4</smiles> is a quinolizidine alkaloid that is sparteine in which the hydrogen atom at position 6 is in the beta-configuration. It has a role as a plant metabolite.


The molecule <smiles>C=1C=CC=C2C(=CNC12)CC[NH2+]C</smiles> <smiles>C=1C=CC=C2C(=CNC12)CC[NH2+]C</smiles> is major microspecies at pH 7.3. It is a conjugate acid of N-methyltryptamine . It is also related to or classified as methylated primary amine(1+)  . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> <smiles>OC(C(CCC([O-])=O)C([O-])=O)C([O-])=O</smiles> is homoisocitrate(3-). It has the role of Saccharomyces cerevisiae metabolite . It is also related to or classified as tricarboxylic acid trianion .


The molecule <smiles>CC1=C2C(=C(N(C1=O)C)NC3=C(C=C(C=C3)I)F)C(=O)N(C(=O)N2C4=CC=CC(=C4)NC(=O)C)C5CC5.CS(=O)C</smiles> is an addition compound obtained by combining equimolar amounts of trametinib and dimethyl sulfoxide. Used for the treatment of patients with unresectable or metastatic melanoma with BRAF V600E or V600K mutations, and who have not received prior BRAF inhibitor treatment. It has a role as an antineoplastic agent and an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It contains a dimethyl sulfoxide and a trametinib.


The molecule <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@H]4OC)OC)C)=C(C3C)C(=O)OC)C(=C2C(=O)[C@@]5([C@]1(OC)C(=O)C=C(OC)[C@H]5O)O)O</smiles> <smiles>O=C1C2=C(O)C=3C(=CC(O[C@@H]4O[C@H]([C@H](OC)[C@H]([C@H]4OC)OC)C)=C(C3C)C(=O)OC)C(=C2C(=O)[C@@]5([C@]1(OC)C(=O)C=C(OC)[C@H]5O)O)O</smiles> is Elloramycin F. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .


The molecule <smiles>C(CCC([O-])=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> <smiles>C(CCC([O-])=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> is an icosanoid anion that is the conjugate base of (6E,8Z,11Z)-5-oxoicosatrienoic acid (5-oxo-ETrE), obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as icosanoid anion .


The molecule <smiles>CCCCCCCC/C(=C\\CCCCCCCC(=O)O)/[N+](=O)[O-]</smiles> is a nitro fatty acid that is (9E)-octadec-9-enoic (elaidic) acid substituted by a nitro group at position 10. It has a role as a human metabolite. It is a long-chain fatty acid, a nitro fatty acid and a monounsaturated fatty acid. It derives from an elaidic acid.


The molecule <smiles>C(COS(O)(=O)=O)N</smiles> <smiles>C(COS(O)(=O)=O)N</smiles> is 2-aminoethyl hydrogen sulfate. It is also related to or classified as EC 2.6.1.19 (4-aminobutyrate--2-oxoglutarate transaminase) inhibitor .


The molecule <smiles>CC(CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O</smiles> is a member of the class of (trifluoromethyl)benzenes that is 4-amino-2-(trifluoromethyl)benzonitrile in which one of the amino hydrogens is substituted by a 3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanoyl group. It is a member of (trifluoromethyl)benzenes, a monocarboxylic acid amide, a member of monofluorobenzenes, a nitrile, a sulfone and a tertiary alcohol.


The molecule <smiles>[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O</smiles> <smiles>[NH3+]C[C@@H](CC[C@H]([NH3+])C([O-])=O)OP([O-])([O-])=O</smiles> is conjugate base of erythro-5-phosphonooxy-L-lysine in which the carboxy and phospho groups are anionic and both primary amino groups are cationic; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CN(C)CC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> <smiles>CN(C)CC(=O)N1CC2(C1)[C@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=CC=C3</smiles> is 2-(dimethylamino)-1-[(2S,3S)-2-(hydroxymethyl)-1-methylsulfonyl-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4CCN=C4S3.Br</smiles> <smiles>C1=CC=C(C=C1)C2=CC=C(C=C2)C3=CN4CCN=C4S3.Br</smiles> is AUTEN-99 hydrobromide. It has the role of autophagy inducer . It has the role of geroprotector . It is also related to or classified as organic molecular entity .


The molecule <smiles>C1[C@@H](NCC1O)C(=O)O</smiles> is the D-stereoisomer of 4-hydroxyproline. It is a D-proline derivative and a 4-hydroxyproline. It is an enantiomer of a 4-hydroxy-L-proline.


The molecule <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC(=O)C1=NN(C=N1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a diphosphate group. It is the metabolite of the antiviral agent ribavirin. It has the role of antiviral agent . It has the role of drug metabolite . Its functional parent is ribavirin . It is a conjugate acid of ribavirin 5'-diphosphate(3-) . It is also related to or classified as primary carboxamide  .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as ribose diphosphate , aromatic amide , 1-ribosyltriazole .


The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> <smiles>O([C@@H]1[C@@H](O)[C@@H](O)[C@H](OC1O)CO)C2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO</smiles> is A glycosylgalactose consisting of D-glucopyranose and D-galactopyranose residues joined in sequence by a (1->2) glycosidic bond. Its functional parent is D-galactopyranose . Its functional parent is D-glucopyranose . It is also related to or classified as partially-defined glycan , glycosylgalactose .


The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCCCC(=O)[O-]</smiles> is a tetracosenoate that is the conjugate base of nervonic acid, arising from deprotonation of the carboxylic acid group. It has a role as a human metabolite. It is a conjugate base of a (15Z)-tetracosenoic acid.


The molecule <smiles>[Yb+3]</smiles> <smiles>[Yb+3]</smiles> is ytterbium(3+). It is also related to or classified as monoatomic trication  . It is also related to or classified as ytterbium molecular entity .


The molecule <smiles>C(CC(=O)O)[C@@H](C(=O)O)N=CN</smiles> is the N-formimidoyl derivative of L-glutamic acid It is a L-glutamic acid derivative and a dicarboxylic acid. It is a conjugate acid of a N-formimidoyl-L-glutamate(2-) and a N-formimidoyl-L-glutamate(1-).


The molecule <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> <smiles>[H][C@@]12C[C@H](O)CC[C@]1(C)[C@@]1([H])C[C@H](O)[C@]3(C)[C@]([H])(CC[C@@]3([H])[C@]1([H])[C@H](O)C2)[C@H](C)CCC(O)C(C)C=O</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-al. It has the role of bile acid metabolite .  It is also related to or classified as 3alpha-hydroxy steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as steroid aldehyde , 12alpha-hydroxy steroid , 24-hydroxy steroid , 26-oxo steroid .


The molecule <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C</smiles> <smiles>[H][C@]12CC[C@H](C)[C@@]1([H])C[C@@]1(C)CC[C@]([H])([C@@H](C)CCCC(C)C)[C@]1([H])CC[C@@H]2C</smiles> is ophiobolane. It is also related to or classified as sesterterpene  . It is also related to or classified as terpenoid fundamental parent .


The molecule <smiles>C1=CC2=C(C=C1S(=O)(=O)O)C(=C(N2)C3=NC4=C(C3=O)C=C(C=C4)S(=O)(=O)O)O</smiles> is a member of the class of indolones obtained by formal 2,2'-oxidative coupling of two molecules of 3-oxo-2,3-dihydroindole-5-sulfonic acids. It has a role as a food colouring and a histological dye. It is a member of indolones, an olefinic compound, an enone, an arenesulfonic acid and a ring assembly. It is a conjugate acid of an indigo carmine(2-).


The molecule <smiles>[Fm]</smiles> <smiles>[Fm]</smiles> is fermium. It is also related to or classified as actinoid atom  . It is also related to or classified as f-block element atom .


The molecule <smiles>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@@H]4C(C([C@@H]([C@H](O4)CO)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid saponin that is the alpha-D-glucopyranosyl derivative of testosterone. It has been found in Daphnia magna. It has a role as a Daphnia magna metabolite. It is a steroid saponin, a 3-oxo-Delta(4) steroid, a monosaccharide derivative and an alpha-D-glucoside. It derives from a testosterone.


The molecule <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3NCCC3)=O</smiles> <smiles>[C@H]1([C@]2([C@](CC=C(C1)C)(C(=CC2=O)CC)[H])C)OC([C@H]3NCCC3)=O</smiles> is A carboxylic ester resulting from the formal condensation of the hydroxy group of aculene D with the carboxylic acid group of L-proline. It is a sesquiterpenoid isolated from the fungus Aspergillus aculeatus. It has the role of Aspergillus metabolite . Its functional parent is aculene D .  It is also related to or classified as carboxylic ester  . It is also related to or classified as sesquiterpenoid , carbobicyclic compound , L-proline derivative .


The molecule <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> <smiles>[C@H]1([C@H]([C@H]([C@@H]([C@H](O1)C)NC=O)OC)OC)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2NC=O)C)O)O</smiles> is an amino disaccharide consisting of a 2,3-di-O-methyl-N-formyl-alpha-D-perosamine residue linked (1->3) to N-formyl-alpha-D-perosamine. It is also related to or classified as amino disaccharide .


The molecule <smiles>C1CC1CN2CC[C@]34[C@@H]5C(=O)CC[C@]3([C@H]2CC6=C4C(=C(C=C6)O)O5)O</smiles> is an organic heteropentacyclic compound that is naloxone substituted in which the allyl group attached to the nitrogen is replaced by a cyclopropylmethyl group. A mu-opioid receptor antagonist, it is used to treat alcohol dependence. It has a role as a mu-opioid receptor antagonist, a central nervous system depressant, an environmental contaminant, a xenobiotic and an antidote to opioid poisoning. It is an organic heteropentacyclic compound, a morphinane-like compound and a member of cyclopropanes. It is a conjugate base of a naltrexone(1+).


The molecule <smiles>CC1=CC(=O)OC1CC([O-])=O</smiles> <smiles>CC1=CC(=O)OC1CC([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of 4-carboxymethyl-3-methylbut-2-en-1,4-olide; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>CN1CCC(C1)CN2C3=CC=CC=C3SC4=CC=CC=C42</smiles> is a phenothiazine substituted on nitrogen by a (1-methylpyrrolidin-3-yl)methyl group; a first-generation antihistamine with anticholinergic properties. It has a role as a histamine antagonist, a cholinergic antagonist and an antipruritic drug. It is a member of phenothiazines and a N-alkylpyrrolidine.


The molecule <smiles>C12=C(NCC(=N1)CNC3=CC=C(C([O-])=O)C(=C3)O)N=C(N)NC2=O</smiles> <smiles>C12=C(NCC(=N1)CNC3=CC=C(C([O-])=O)C(=C3)O)N=C(N)NC2=O</smiles> is A member of the class of pteroates that is the conjugate base of 2-hydroxy-7,8-dihydropteroic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3. Its functional parent is 7,8-dihydropteroate . It is also related to or classified as hydroxybenzoate , pteroates .


The molecule <smiles>C(CNC(=S)[S-])NC(=S)[S-].[Zn+2]</smiles> is a polymeric complex of zinc with the ethylene bis(dithiocarbamate) anionic ligand. Formerly used as an agricultural fungicide for the control of downy mildews and rusts, its use is no longer permitted in the US or the EU. It has a role as an antifungal agrochemical. It is a macromolecule, a zinc coordination entity and a dithiocarbamate salt. It contains an ethylenebis(dithiocarbamate).


The molecule <smiles>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)CC3CCCCC3</smiles> <smiles>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)CC3CCCCC3</smiles> is N-[(3R,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]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]-4-(dimethylamino)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]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)S(=O)(=O)C</smiles> <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)S(=O)(=O)C</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-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>C[C@H](C(=O)[O-])O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)COP(=O)([O-])[O-])O)NC(=O)C</smiles> is an organophosphate oxoanion that is a trianion arising from deprotonation of phosphate and carboxylic acid functions of N-acetyl-beta-muramic acid 6-phosphate. It is a conjugate base of a N-acetyl-beta-muramic acid 6-phosphate.


The molecule <smiles>[O-]C(=O)[C@H](O)C(CC)C</smiles> <smiles>[O-]C(=O)[C@H](O)C(CC)C</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxy-3-methylvaleric acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxy-3-methylpentanoate  .


The molecule <smiles>C[N+](C)(C)CC(O)CC(O)=O</smiles> <smiles>C[N+](C)(C)CC(O)CC(O)=O</smiles> is A quaternary ammonium ion that is the the conjugate acid of carnitine. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is gamma-amino-beta-hydroxybutyric acid . It is a conjugate acid of carnitine . It is also related to or classified as quaternary ammonium ion  .


The molecule <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1CC[C@H]2CC[C@@H]([C@@H](O2)COC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-38535. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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=C(C=C3)C(=O)O</smiles> <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=C(C=C3)C(=O)O</smiles> is 4-[[[(3R,9S,10R)-16-(dimethylamino)-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-methylamino]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> <smiles>[H][C@@]12CCCC[C@@]1([H])C[C@]1([H])N(CCc3c1[nH]c1ccccc31)C2</smiles> is yohimban. It is also related to or classified as yohimban alkaloid , indole alkaloid fundamental parent , indole alkaloid .


The molecule <smiles>COC1=CC(O)=C(C(C)=O)C(O)=C1</smiles> <smiles>COC1=CC(O)=C(C(C)=O)C(O)=C1</smiles> is A member of the class of acetophenones that is 2',4',6'-trihydroxyacetophenone in which the hydroxy group at position 4' is replaced by a methoxy group. It has the role of phytoalexin . It has the role of plant metabolite . Its functional parent is 2',4',6'-trihydroxyacetophenone . It is also related to or classified as dihydroxyacetophenone , monomethoxybenzene , resorcinols .


The molecule <smiles>C1=CC(=C(C=C1/C=C\\C(=O)O)O)O</smiles> is the cis-isomer of caffeic acid. It has a role as a plant metabolite and a human xenobiotic metabolite. It is a conjugate acid of a cis-caffeate.


The molecule <smiles>[O-]C(=O)[C@H](O)CCC</smiles> <smiles>[O-]C(=O)[C@H](O)CCC</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of (R)-2-hydroxypentanoic acid, obtained by decarboxylation of the carboxy group; major microspecies at pH 7.3. It is also related to or classified as 2-hydroxypentanoate  .


The molecule <smiles>CCOP(=O)(OCC)O/C(=C/Cl)/C1=C(C=C(C=C1)Cl)Cl</smiles> is an organic phosphate, an organophosphate insecticide, an organochlorine insecticide, an organochlorine acaricide and a dichlorobenzene. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an EC 3.1.1.8 (cholinesterase) inhibitor and an agrochemical.


The molecule <smiles>NC(=O)C1=NNC=N1</smiles> <smiles>NC(=O)C1=NNC=N1</smiles> is A member of the class of triazoles that is 1H-1,2,4-triazole substituted by an aminocarbonyl group at position 3. It is the major catabolite and aglycon of ribavirin. It has the role of drug metabolite . It has the role of human urinary metabolite . It is also related to or classified as primary carboxamide  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as triazoles , aromatic amide .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is N-[[(3S,9S,10R)-16-(benzenesulfonamido)-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]-4,4,4-trifluoro-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> <smiles>CO[C@H]1[C@@H](CC(=O)O[C@H](C)C\C=C\C=C\[C@H](O)[C@H](C)C[C@H](CC=O)[C@@H]1O[C@@H]1O[C@H](C)[C@@H](O[C@H]2C[C@@](C)(O)[C@@H](OC(=O)CC(C)C)[C@H](C)O2)[C@@H]([C@H]1O)N(C)C)OC(C)=O</smiles> is A macrolide antibiotic produced by certain strains of Streptomyces narbonensis var. josamyceticus. It has the role of metabolite . It has the role of antibacterial drug . It is also related to or classified as aldehyde  . It is also related to or classified as glycoside  .  It is also related to or classified as tertiary alcohol  . It is also related to or classified as acetate ester  . It is also related to or classified as macrolide antibiotic , tertiary amino compound , disaccharide derivative .


The molecule <smiles>C1=C(N)C=C(O)C(C([O-])=O)=C1</smiles> <smiles>C1=C(N)C=C(O)C(C([O-])=O)=C1</smiles> is an aminobenzoate that is the conjugate base of 4-aminosalicylic acid, obtained by deprotonation of the carboxy group. Major miscrospecies at pH 7.3. Its functional parent is salicylate . It is also related to or classified as aminobenzoate , hydroxybenzoate .


The molecule <smiles>C1=CC(=C(C(=C1)Cl)O)O</smiles> is a chlorocatechol that is catechol in which the hydrogen adjacent to one of the hydroxy groups is replaced by a chlorine. It is a member of monochlorobenzenes and a chlorocatechol.


The molecule <smiles>CN(C1=CC=C(C=C1)C(F)(F)F)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC=CC=N1</smiles> <smiles>CN(C1=CC=C(C=C1)C(F)(F)F)S(=O)(=O)C1=CC=C(C=C1)C(=O)NC1=NC(=CS1)C1=CC=CC=N1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 4-{methyl[4-(trifluoromethyl)phenyl]sulfamoyl}benzoic acid with the amino group of 4-(pyridin-2-yl)-1,3-thiazol-2-amine. It is a casein kinase 1alpha activator (Kd = 32 nM) that inhibits WNT signaling (EC50 = 30 nM). It has the role of antineoplastic agent . It has the role of Wnt signalling inhibitor . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as sulfonamide  . It is also related to or classified as benzamides , pyridines , 1,3-thiazoles , (trifluoromethyl)benzenes .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OS(=O)(=O)O)OS(=O)(=O)O)O</smiles> is a quercetin bissulfate having sulfo groups at positions 3 and 3'. It is a trihydroxyflavone and a quercetin bissulfate. It is a conjugate acid of a quercetin 3,3'-bissulfate(3-).


The molecule <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3[NH2+]CCC3)=O</smiles> <smiles>[C@H]1([C@]2(C(=CC=C(C1)C)C(=CC2=O)CC)C)OC([C@H]3[NH2+]CCC3)=O</smiles> is A secondary ammonium ion that is the conjugate acid of aculene A, arising from the protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is a conjugate acid of aculene A . It is also related to or classified as secondary ammonium ion  .


The molecule <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C([O-])=O)C)[C@@H]([C@H](O1)CO)O</smiles> <smiles>[C@@H]1(OP(=O)([O-])[O-])[C@H](NC(=O)C)[C@@H](O[C@@H](C([O-])=O)C)[C@@H]([C@H](O1)CO)O</smiles> is an organophosphate oxoanion that is the trianion arising from deprotonation of the phosphate and carboxylic acid functions of N-acetyl-alpha-D-muramate 1-phosphate. Major microspecies at pH 7.3. Its functional parent is N-acetylmuramate . It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as organophosphate oxoanion , carbohydrate acid derivative anion .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@H]2CO)CCC(F)(F)F</smiles> is LSM-38586. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)C)CO</smiles> is a withanolide that is 5,6:22,26-diepoxyergosta-2,24-diene-1,26-dione substituted by hydroxy groups at positions 4 and 27 (the 4beta,5beta,6beta,22R stereoisomer). Isolated from Physalis longifolia, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and an apoptosis inducer. It is a delta-lactone, a 4-hydroxy steroid, an enone, an ergostanoid, a secondary alcohol, a withanolide, a 27-hydroxy steroid, a primary alcohol and an epoxy steroid.


The molecule <smiles>OC(CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> <smiles>OC(CN1NC=NC1=S)(C1=CC=C(F)C=C1F)C(F)(F)C1=CC=C(OC2=CC=C(C=C2)C#N)C=N1</smiles> is 4-({6-[2-(2,4-difluorophenyl)-1,1-difluoro-2-hydroxy-3-(5-sulfanylidene-2,5-dihydro-1H-1,2,4-triazol-1-yl)propyl]pyridin-3-yl}oxy)benzonitrile. It is also related to or classified as nitrile  .  It is also related to or classified as tertiary alcohol  .   It is also related to or classified as difluorobenzene  . It is also related to or classified as pyridines , aromatic ether , triazoles , thioureas .


The molecule <smiles>CCN1C2=CC3=C(C=C2C(=O)C(=N1)C(=O)O)OCO3</smiles> is a member of the class of cinnolines that is 6,7-methylenedioxycinnolin-4(1H)-one bearing an ethyl group at position 1 and a carboxylic acid group at position 3. An analogue of oxolinic acid, it has similar antibacterial actions. It was formerly used for the treatment of urinary tract infections. It has a role as an antibacterial drug and an antiinfective agent. It is a member of cinnolines, an oxo carboxylic acid and an oxacycle.


The molecule <smiles>CC(C(C)C([O-])=O)C([O-])=O</smiles> <smiles>CC(C(C)C([O-])=O)C([O-])=O</smiles> is A dicarboxylic acid dianion resulting from the deprotonation of the two carboxy groups of  2,3-dimethylsuccinic acid ; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  .


The molecule <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC([O-])=O</smiles> <smiles>C([C@H](/C=C/C=C/C=C\[C@H](CCCC([O-])=O)O)O)/C=C\CCCCC([O-])=O</smiles> is A leukotriene anion that is the conjugate base of 20-hydroxy-20-oxoleukotriene B4 arising from deprotonation of the carboxylic acid functions; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion  . It is also related to or classified as leukotriene anion .


The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C\CCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)/C=C/C=C\CCCCC)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-)  . It is also related to or classified as (2E,4Z)-dienoyl-CoA(4-)  . It is also related to or classified as medium-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an aminotrisaccharide that is N-acetyllactosamine in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-fucopyranosyl derivative. It is a member of acetamides and an amino trisaccharide. It derives from a N-acetyllactosamine.


The molecule <smiles>CC(C)(C)C#C/C=C/CN(C)CC1=CC=CC2=CC=CC=C21.Cl</smiles> is a hydrochloride obtained by reaction of terbinafine with one molar equivalent of hydrogen chloride. It has a role as an EC 1.14.13.132 (squalene monooxygenase) inhibitor and a P450 inhibitor. It is a hydrochloride and an allylamine antifungal drug. It contains a terbinafine(1+).


The molecule <smiles>C[C@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2C[C@@](CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(C(=O)C)O)[NH3+])O</smiles> is an anthracycline cation that is the conjugate acid of daunorubicin, arising from protonation of the amino group. It is a conjugate acid of a daunorubicin.


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6S,7S,8R)-7-[4-(1-cyclopentenyl)phenyl]-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 <smiles>C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CN3C=NN=N3)C(=O)O)CSC4=NN=CS4</smiles> is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.


The molecule <smiles>C=CCNC1=NC=NC2=C1C=C(C=C2)Br</smiles> is a member of the class of quinazolines that is quinazoline which is substituted by a prop-2-en-1-ylnitrilo group and a bromo group at positions 4 and 6, respectively. It is a modulator of mammalian autophagy. It has a role as an autophagy inducer. It is a member of quinazolines, a secondary amino compound and an organobromine compound.


The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@@H](COP(=O)([O-])[O-])O)O)O)O)O</smiles> is dianion of D-glucitol 1-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-glucitol 6-phosphate.


The molecule <smiles>CCNC(=O)N1CC[NH+](CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> <smiles>CCNC(=O)N1CC[NH+](CCCC(C2=CC=C(F)C=C2)C2=CC=C(F)C=C2)CC1</smiles> is A tertiary ammonium ion that is conjugate acid of amperozide resulting from the protonation of the piperazine moiety; major species at pH 7.3. It is a conjugate acid of amperozide . It is also related to or classified as tertiary ammonium ion  .


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)C3=CC=CC=C3</smiles> <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)C3=CC=CC=C3</smiles> is N-[[(3R,9R,10R)-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-methylbenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)CC2C(=NC(=O)S2)O</smiles> <smiles>CC(C)(C)C=1C=C(C=C(C1O)C(C)(C)C)CC2C(=NC(=O)S2)O</smiles> is 5-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-1,3-thiazolidine-2,4-dione. It has the role of inhibitor . It is also related to or classified as organic molecular entity .


The molecule <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> <smiles>P(=O)([O-])(OCC[N+](C)(C)C)OC[C@@H](CO)OC(CCC/C=C\C[C@H]1C(C[C@H]([C@@H]1/C=C/[C@H](CCCCC)O)O)=O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (5Z,13E,15S)-11alpha,15-dihydroxy-9-oxoprosta-5,13-dien-1-oyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . Its functional parent is prostaglandin E2 . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as prostanoid  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC)OC)OC</smiles> is a tetramethoxyflavone that is the tetra-O-methyl derivative of scutellarein. It has a role as an antimutagen and a plant metabolite. It derives from a scutellarein.


The molecule <smiles>CNC1=CC2=C(C=C1)C(CCN)=CC(=O)O2</smiles> <smiles>CNC1=CC2=C(C=C1)C(CCN)=CC(=O)O2</smiles> is FFN206. It has the role of fluorescent probe . It is also related to or classified as primary amino compound , secondary amino compound , 7-aminocoumarins .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)[C@H](C)CO)C)CNC</smiles> is 4-chloro-N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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@H](C(=O)NCCC(=O)NCCSC(=O)CC=C)O</smiles> is the S-vinylacetyl derivative of coenzyme A. It derives from a coenzyme A. It is a conjugate acid of a vinylacetyl-CoA(4-).


The molecule <smiles>C=C(C12CCC(C(C)(CC/C(/C)=C/COP([O-])(OP([O-])([O-])=O)=O)C1CCC2)C)C</smiles> <smiles>C=C(C12CCC(C(C)(CC/C(/C)=C/COP([O-])(OP([O-])([O-])=O)=O)C1CCC2)C)C</smiles> is an intermediate product in the biosynthesis of pleuromutilin. It is the first product of the bifunctional premutilin synthase from Rhodocybe pseudopiperita. It has the role of fungal metabolite . It is also related to or classified as diterpene  . It is also related to or classified as diterpenyl phosphate .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10R)-16-benzamido-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]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[C-]=O</smiles> <smiles>[C-]=O</smiles> is oxidocarbonate(.1-). It is also related to or classified as carbon oxide , organic radical anion .


The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O</smiles> <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15S)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C(CC(/C=C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCO)O)CC(=O)[O-]</smiles> is an icosanoid anion that is the conjugate base of 5,20-di-HEPE arising from deprotonation of the carboxylic acid group; major species at pH 7.3. It is an icosanoid anion, a polyunsaturated fatty acid anion, an omega-hydroxy fatty acid anion and a long-chain fatty acid anion. It is a conjugate base of a 5,20-diHEPE.


The molecule <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OCC)/C</smiles> <smiles>O=C1/C(/C(=O)[C@@]2(C=3C(O)=C(C)C(=C(C3OC2=C1)C(=O)C)O)C)=C(\NCCCC(=O)OCC)/C</smiles> is Usenamine E. Its functional parent is gamma-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


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)OC)[C@@H](C)CO)C)CNC</smiles> <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)OC)[C@@H](C)CO)C)CNC</smiles> is 1-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-methoxyphenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NS(=O)(=O)C1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1</smiles> <smiles>NS(=O)(=O)C1=CC=C(NC(=O)NC2=CC=C(F)C=C2)C=C1</smiles> is it is a potent carbonic anhydrase inhibitor (Ki = 45.1 nM and 4.5 nM for CA IX and CA XII, respectively) that is in clinical trials for the treatment of hypoxic malignancies . It has the role of EC 4.2.1.1 (carbonic anhydrase) inhibitor . It has the role of antineoplastic agent .  It is also related to or classified as sulfonamide  . It is also related to or classified as monofluorobenzenes  . It is also related to or classified as phenylureas .


The molecule <smiles>CCCCCOC1=CC=CC=C1/C(=C\\SC)/N2C=CN=C2</smiles> is an enamine that is ethene which is substituted at positions 1, 1, and 2 by o-pentoxyphenyl, 1H-imidazol-1-yl, and methylthio groups, respectively (the E isomer). An inhibitor of P450-dependent C-14alpha-demethylation of lanosterol (preventing conversion to ergosterol and inhibiting cell wall synthesis in fungi), it is used in Japan (generally as the corresponding hydrochloride salt) as an antifungal drug for the treatment of superficial skin infections. It has a role as an antifungal drug and an EC 1.14.13.70 (sterol 14alpha-demethylase) inhibitor. It is an aromatic ether, a methyl sulfide, a member of imidazoles, an enamine, a member of benzenes, a conazole antifungal drug and an imidazole antifungal drug. It is a conjugate base of a neticonazole(1+).


The molecule <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> <smiles>O1[C@H](OC[C@H]2O[C@@H](O)[C@H](O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@H](O)[C@H]1CO</smiles> is A glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galacopyranose residues joined in sequence by a (1->6) glycosidic bond. Its functional parent is beta-D-galactose . Its functional parent is alpha-D-mannose . It is also related to or classified as glycosylgalactose .


The molecule <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCCC)O</smiles> <smiles>O=C(O[C@H](CO)COP(=O)([O-])OCC[N+](C)(C)C)CCC/C=C\C/C=C\C/C=C\C=C\[C@@H](CCCCC)O</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (15R)-hydroxy-(5Z,8Z,11Z,13E)-icosatetraenoyl. It has the role of mouse metabolite . It has the role of human xenobiotic metabolite . It is also related to or classified as oxidized 2-acyl-sn-glycero-3-phosphocholine zwitterion  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>CC[C@H]1C[C@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC</smiles> is a monoterpenoid indole alkaloid with formula C22H28N2O3, isolated from several plant species. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a plant metabolite. It is a monoterpenoid indole alkaloid, a tertiary amino compound, a methyl ester, an organic heteropentacyclic compound and an alkaloid ester. It is a conjugate base of a (-)-voacangine(1+).


The molecule <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> <smiles>[H][C@]12C[C@@H](O)[C@@]3([H])[C@]4([H])CC[C@]([H])([C@H](C)CCCC(C)CO)[C@@]4(C)CC[C@]3([H])[C@@]1(C)CCC(=O)C2</smiles> is 7alpha,26-dihydroxy-5beta-cholestan-3-one. It has the role of bile acid metabolite . It is also related to or classified as 3-oxo-5beta-steroid  . It is also related to or classified as 7alpha-hydroxy steroid  . It is also related to or classified as 26-hydroxy steroid .


The molecule <smiles>C1=CC=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3O</smiles> is a styrylquinoline that is trans-2-styrylquinoline in which the the phenyl group has been substituted at position 2 by a hydroxy group. It is an anti-angiogenic compound that exerts a dose-dependent antagonism of the cysteinyl leukotriene pathway, preferentially antagonising cysteinyl leukotriene receptor 1. The major species at pH 7.3 It has a role as an angiogenesis inhibitor. It is a styrylquinoline and a member of phenols. It derives from a trans-2-styrylquinoline. It is a conjugate base of a quininib(1+).


The molecule <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO</smiles> <smiles>C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](OP(O)(O)=O)[C@H](NC(N)=N)[C@@H](O)[C@@H]2NC(N)=N)[C@H](O)[C@@]1(O)CO</smiles> is A scyllo-inositol phosphate compound having the phosphate group at the 6-position, guanidino groups replacing hydroxy functions at the 1-position and an alpha-L-lyxofuranosyl residue at the 4-position. Its functional parent is streptidine . It is also related to or classified as scyllo-inositol phosphate .


The molecule <smiles>CNC.C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl</smiles> is an organic salt resulting from the formal condensation of equimolar amounts of quinclorac and dimethylamine. It is used as a (rather persistent) herbicide for the post-emergence control of weeds in rice, grass and turf. It is not approved for use within the European Union. It has a role as an agrochemical, a herbicide and a synthetic auxin. It contains a quinclorac(1-) and a dimethylaminium.


The molecule <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CCCC5</smiles> <smiles>COC1=CC=C(C=C1)NC(=O)N2CCCCN3[C@H](C2)[C@H]([C@@H]3CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is (8S,9R,10R)-9-[4-(1-cyclopentenyl)phenyl]-10-(hydroxymethyl)-N-(4-methoxyphenyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(OC)C)O</smiles> <smiles>O=C1C2=C(O)C=C(OC)C(=C2[C@H](OC)[C@@H]3[C@H]1CO[C@](C3)(OC)C)O</smiles> is 3,5-dimethoxydihydrofusarubin B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .