The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])(=O)O[C@H]2OCC(=O)[C@H](O)[C@H]2O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is dianion of UDP-beta-L-threo-pentopyranos-4-ulose arising from deprotonation of the diphosphate function. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@@H](CO)O)O)O)O)O)O</smiles> is a disaccharide that is D-mannitol in which the hydroxy group at position 3 has been converted into the corresponding alpha-D-mannopyranoside. It is a member of carbohydrates and carbohydrate derivatives and a glycosylmannose. It derives from a D-mannitol and an alpha-D-mannose.


The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O[C@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](C(O[C@H]3[C@@H](CO)O)O)O)CO)O)O)O)O</smiles> is a galactotriose consisting of two alpha-D-galactopyranosyl groups and a D-galactofuranose group linked in sequence by (1->4) and (1->3) glycosidic bonds.


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)OCCCCCC([O-])=O</smiles> is A dialkyl phosphate anion formed by deprotonation of both the phosphoric and carboxylic acid groups of 6-(O-phosphocholine)hydroxyhexanoic acid. It is also related to or classified as carboxylic acid anion  . It is also related to or classified as dialkyl phosphate anion .


The molecule <smiles>P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCCN)O</smiles> <smiles>P(OC[C@@H](CO/C=C/CCCCCCCCCCCCCC)O)(=O)(OCCN)O</smiles> is 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl group is specified as (E)-hexadec-1-enyl. It is also related to or classified as 1-(alk-1-enyl)-sn-glycero-3-phosphoethanolamine  .


The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\CC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CCc4cc(O)ccc4[C@@]3([H])CC[C@]12C)[C@H](C)\C=C\CC(C)C</smiles> is A 3-hydroxy steroid that is (22E)-19-norcholesta-1,3,5(10),22-tetraene substituted by a hydroxy group at position 3.It is isolated from the Hainan soft coral Dendronephthya studeri. It has the role of coral metabolite . It is also related to or classified as 3-hydroxy steroid .


The molecule <smiles>C[C@H](CCCC(C)C=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 26-oxo steroid and a steroid aldehyde. It has a role as a human metabolite and a mouse metabolite. It derives from a hydride of a 5beta-cholestane.


The molecule <smiles>CC1=CC(CC(CC(O)=O)C(O)=O)=CC=C1</smiles> <smiles>CC1=CC(CC(CC(O)=O)C(O)=O)=CC=C1</smiles> is A dicarboxylic acid consisting of succinic acid carrying a 3-methylbenzyl group at position 2. Its functional parent is succinic acid . It is a conjugate acid of 3-methylbenzylsuccinate(2-) . It is also related to or classified as benzenes , dicarboxylic acid .


The molecule <smiles>CC1(O)C(O)C(O)C2(O)C(CCC34OC23C(O)c2cccc(O)c2C4=O)C1=O</smiles> <smiles>CC1(O)C(O)C(O)C2(O)C(CCC34OC23C(O)c2cccc(O)c2C4=O)C1=O</smiles> is Chemomicin A. It has the role of metabolite . It is also related to or classified as tetralins .


The molecule <smiles>C[C@H]1C[NH+]([C@@H]2CC3=CNC4=CC=CC(=C34)[C@H]2[C@H]1OC(=O)C)C</smiles> is an ammonium ion obtained by the protonation of the tertiary amino group of fumigaclavine A; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a fumigaclavine A.


The molecule <smiles>CC(/C=C\\CC1C(CCC1=O)CC(=O)[O-])O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of 12-hydroxyjasmonic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion.


The molecule <smiles>C[N+](C)(C)CCOP([O-])(=O)OCCCCCC(O)=O</smiles> <smiles>C[N+](C)(C)CCOP([O-])(=O)OCCCCCC(O)=O</smiles> is an ammonium betaine formed by deprotonation of the phosphoric acid group of 6-(O-phosphocholine)hydroxyhexanoic acid. It is a conjugate acid of 6-(O-phosphocholine)oxyhexanoate(1-) . It is also related to or classified as ammonium betaine , phosphocholines .


The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@H](CCCC(C)C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2</smiles> <smiles>[H][C@@]12CC[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@H](CCCC(C)C)C(=O)OC)[C@@]4(C)CC[C@]3([H])[C@@]1(C)C=CC(=O)C2</smiles> is A  steroid ester that is methyl (5alpha)-cholest-1-en-21-oate substituted by an oxo group at position 3. Isolated from Hainan soft coral Dendronephthya studeri, it exhibits antitumour activity. It has the role of coral metabolite . It is also related to or classified as 3-oxo-Delta(1) steroid  . It is also related to or classified as steroid ester , cholestanoid .


The molecule <smiles>CCCCCCCCCCCCCCCCCC/C=C\\CCCCCCCC/C=C\\CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCC)C(=O)O)O</smiles> is an optically active mycolic acid having one hydroxy and two olefin functions at respectively positions 3, 23 and 33 of the side-chain.


The molecule <smiles>[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[O-]S(=O)(=O)[O-].[Cr+3].[Cr+3]</smiles> is a compound of chromium and sulfate in which the ratio of chromium (in the +3 oxidation state) to sulfate is 2:3 It contains a chromium(3+).


The molecule <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@]1([H])C(=O)c2c(O)cc(OC)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(O)cc1</smiles> <smiles>[H][C@@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@]1([H])C(=O)c2c(O)cc(OC)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(O)cc1</smiles> is A biflavonoid that consists of 5-hydroxy-7,4'-dimethoxyflavanone attached to 5,7,4'-trihydroxyflavanone at position C-3. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has the role of antifungal agent . It has the role of antimitotic . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as ring assembly , biflavonoid .


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OCCCCCC([O-])=O</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)OCCCCCC([O-])=O</smiles> is an ammonium betaine formed by deprotonation of the carboxylic acid group of 6-(O-phosphocholine)oxyhexanoic acid. It is a conjugate acid of 6-(O-phosphocholine)oxyhexanoate(1-) . It is also related to or classified as ammonium betaine , phosphocholines .


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol(1-).


The molecule <smiles>[H][C@@]12[C@H](C)[C@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> <smiles>[H][C@@]12[C@H](C)[C@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> is A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has the role of coral metabolite . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether , cyclic ketone .


The molecule <smiles>CN(C)CCC[C@@]1(C2=C(CO1)C=C(C=C2)C#N)C3=CC=C(C=C3)F.Br</smiles> is a 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-1,3-dihydro-2-benzofuran-5-carbonitrile hydrobromide resulting from the reaction of equimolar amounts of escitalopram and hydrogen bromide. It has a role as a serotonin uptake inhibitor and an antidepressant. It is an enantiomer of a (R)-citalopram hydrobromide.


The molecule <smiles>[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> <smiles>[H][C@]1(Oc2cc(O)cc(O)c2C(=O)[C@@]1([H])[C@@]1([H])C(=O)c2c(O)cc(O)cc2O[C@]1([H])c1ccc(OC)cc1)c1ccc(OC)cc1</smiles> is A biflavonoid that consists of two units of 5,7-dihydroxy-4'-methoxyflavanone attached at the C-3 position. Isolated from Stellera chamaejasme, it exhibits antimitotic and antifungal activity. It has the role of antifungal agent . It has the role of antimitotic . It has the role of plant metabolite . It is also related to or classified as 4'-methoxyflavanones  . It is also related to or classified as hydroxyflavanone  . It is also related to or classified as ring assembly , biflavonoid .


The molecule <smiles>C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)NC(=O)C)O[C@@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)NC(=O)C)O)NC(=O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)NC(=O)C)O)NC(=O)C)O)NC(=O)C)NC(=O)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate; major species at pH 7.3. It is a conjugate base of an [alpha-D-GalNAc-(1->4)]2-[beta-D-Glc-(1->3)]-[alpha-D-GalNAc-(1->4)]2-alpha-D-GalNAc-(1->3)-alpha-D-diNAcBac-tritrans,heptacis-undecaprenyl diphosphate.


The molecule <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> <smiles>C1CCC(C1)(C#CC2=CC=C(C=C2)[C@H]3[C@H]4CN(CCCCN4[C@@H]3CO)C(=O)C5=CC(=CC=C5)F)O</smiles> is (3-fluorophenyl)-[(8S,9S,10S)-9-[4-[2-(1-hydroxycyclopentyl)ethynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[N+](C)(C)CCOP(O)(=O)OCCCCCC(O)=O</smiles> <smiles>C[N+](C)(C)CCOP(O)(=O)OCCCCCC(O)=O</smiles> is A phosphocholine linked to 6-hydroxyhexanoic acid via a phosphodiester linkage. It is a conjugate acid of 6-(O-phosphocholine)oxyhexanoate . It is a conjugate acid of 6-(O-phosphocholine)oxyhexanoic acid betaine . It is also related to or classified as phosphocholines .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)COS(=O)(=O)O)O)O)O)O</smiles> is an amino disaccharide that consists of N-acetyl-6-O-sulfo-beta-D-glucosamine having a 6-O-sulfo-beta-D-galactosyl residue attached at position 4. It has a role as an epitope. It is an amino disaccharide and an oligosaccharide sulfate.


The molecule <smiles>[H][C@@]12[C@H](C)[C@@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> <smiles>[H][C@@]12[C@H](C)[C@@H](OC)O[C@@]3(CCC1=O)C=CC[C@H](C)[C@@]23C</smiles> is A sesquiterpenoid of the class of nardosinane-type terpenoids isolated from the Formosan soft coral Lemnalia flava. It has the role of coral metabolite . It is also related to or classified as sesquiterpenoid , organic heterotricyclic compound , cyclic ether , cyclic ketone .


The molecule <smiles>C/C=C(\\CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)/C(C)C</smiles> is a 3beta-sterol consisting of stigmastan-3beta-ol with double bonds at positions 5 and 24(28). It has a role as a metabolite, an antioxidant and a hepatoprotective agent. It is a 3beta-sterol, a 3beta-hydroxy-Delta(5)-steroid and a member of phytosterols. It derives from a hydride of a stigmastane.


The molecule <smiles>CC(C)(C)C1=CC(=NO1)NC(=O)NC2=CC=C(C=C2)C3=CN4C5=C(C=C(C=C5)OCCN6CCOCC6)SC4=N3</smiles> is a member of the class of phenylureas that is urea in which one of the amino groups has been substituted by a 5-tert-butyl-1,2-oxazol-3-yl group while the other has been substituted by a phenyl group substituted at the para- position by an imidazo[2,1-b][1,3]benzothiazol-2-yl group that, in turn, is substituted at position 7 by a 2-(morpholin-4-yl)ethoxy group. It has a role as an EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor and an antineoplastic agent. It is a benzoimidazothiazole, a member of morpholines, a member of isoxazoles and a member of phenylureas.


The molecule <smiles>C1=CC=C(C=C1)C=O</smiles> is an arenecarbaldehyde that consists of benzene bearing a single formyl substituent; the simplest aromatic aldehyde and parent of the class of benzaldehydes. It has a role as a flavouring agent, a fragrance, an odorant receptor agonist, a plant metabolite, an EC 3.5.5.1 (nitrilase) inhibitor and an EC 3.1.1.3 (triacylglycerol lipase) inhibitor.


The molecule <smiles>COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12</smiles> <smiles>COc1cccc2oc3c(Cl)c(O)c([C@H]4CCC[C@@H](C)O4)c(O)c3c(=O)c12</smiles> is A member of the class xanthones that is 9H-xanthen-9-one substituted by a chloro group at position 4, hydroxy groups at positions 1 and 3, a methoxy group at position 8 and a (2R,6R)-6-methyltetrahydropyran-2-yl group at position 2. It is isolated from the marine derived fungus Chaetomium and has antiprotozoal activity. It has the role of metabolite . It has the role of antiprotozoal drug .  It is also related to or classified as phenols  . It is also related to or classified as organochlorine compound  . It is also related to or classified as pyrans , xanthones .


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)C(=O)NC4=CC=CC5=CC=CC=C54</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)C(=O)NC4=CC=CC5=CC=CC=C54</smiles> is 1-[[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. 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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3R,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(CBr)Cl</smiles> is a haloalkane that is bromoethane substituted by chlorine at position 2. It has a role as a mutagen. It is a haloalkane, an organobromine compound and an organochlorine compound.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)F</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)C(=O)NC3=CC=C(C=C3)F</smiles> is 1-[[(3R,9R,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]-3-(4-fluorophenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O</smiles> is a cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively It has a role as a plant metabolite. It is a cyclopentapyran, an alpha,beta-unsaturated monocarboxylic acid and a glucoside. It is a conjugate acid of a loganate.


The molecule <smiles>CCCCCCCCCCCCCCCC/C=C\\OC[C@H](COP(=O)(O)OCCNC(=O)CCCCCCC/C=C\\CCCCCCCC)O</smiles> is a 1-[(Z)-alk-1-enyl]-sn-glycero-3-phospho-(N-acyl)ethanolamine in which the alk-1-enyl and N-acyl groups are specified as 1Z-octadecenyl and oleoyl respectively. It derives from an oleic acid. It is a conjugate acid of a 1-(1Z-octadecenyl)-sn-glycero-3-phospho-(N-oleoyl)ethanolamine(1-).


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


The molecule <smiles>C1CC(=O)NC(=O)C1[NH3+]</smiles> is a primary ammonium ion obtained by protonation of the primary amino function of pyroglutamine. It is a conjugate acid of a pyroglutamine.


The molecule <smiles>C([C@H](CCCC[NH3+])NC([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> <smiles>C([C@H](CCCC[NH3+])NC([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O)(=O)[O-]</smiles> is dynorphin A-(1-13)(5+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC</smiles> is an organic heteropentacyclic compound that is (14aR)-11,12,13,14,14a,15-hexahydro-9H-dibenzo[f,h]pyrido[1,2-b]isoquinoline substituted at positions 2, 3 and 6 by methoxy groups. It has a role as a protein synthesis inhibitor, an antineoplastic agent and an antiviral agent. It is an alkaloid, an organic heteropentacyclic compound, an aromatic ether and an alkaloid antibiotic.


The molecule <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O</smiles> <smiles>C1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(O)(=O)O)O)O)O)O)O)O</smiles> is A maltose phosphate having a single monophosphate group placed at position 6'. It is a conjugate acid of maltose 6'-phosphate(2-) . It is also related to or classified as maltose phosphate .


The molecule <smiles>CC(C(CO)O)O</smiles> is a triol that is butane carrying three hydroxy substituents at position 1, 2 and 3. It derives from a butane.


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</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</smiles> is N-[(3S,9R,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]benzamide. 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)C3=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)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO</smiles> is an aminopyrimidine that is 2-methylpyrimidine which is substituted at position 4 by the primary amino group of 2-amino-1,3-thiazole-5-carboxylic acid and at position 6 by a 4-(2-hydroxyethyl)piperazin-1-yl group, and in which the carboxylic acid group has been formally condensed with 2-chloro-6-methylaniline to afford the corresponding amide. A multi-targeted kinase inhibitor, it is used, particularly as the monohydrate, for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as a tyrosine kinase inhibitor, an anticoronaviral agent and an antineoplastic agent. It is a secondary amino compound, a tertiary amino compound, an organochlorine compound, an aminopyrimidine, a member of 1,3-thiazoles, a monocarboxylic acid amide, a N-arylpiperazine and a N-(2-hydroxyethyl)piperazine.


The molecule <smiles>C([C@@H](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]</smiles> <smiles>C([C@@H](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]</smiles> is an N-acyl-D-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-D-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-D-alpha-amino acid anion  .


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)C(=O)CCCN(C)C</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)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,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]-N-methylbutanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H](N=C(S1)C2=NC3=C(S2)C=C(C=C3)OS(=O)(=O)[O-])C(=O)[O-]</smiles> is an aryl sulfate oxoanion that is the enantiomer of firefly D-sulfoluciferin(2-); major species at pH 7.3. It is an aryl sulfate oxoanion and a monocarboxylic acid anion. It is an enantiomer of a firefly D-sulfoluciferin(2-).


The molecule <smiles>C[C@@]1([C@@H](C2=CC3=NC(=CC4=C(C(=C([N-]4)C=C5[C@@]([C@@H](C(=N5)C=C1[N-]2)CCC(=O)O)(C)CC(=O)O)CC(=O)O)CCC(=O)O)C(=C3CC(=O)O)CCC(=O)O)CCC(=O)O)CC(=O)O.[Ni]</smiles> is a metalloporphyrin that is sirohydrochlorin in which the four nitrogen atoms are bound to a central nickel atom. It is a metalloporphyrin and a nickel coordination entity. It derives from a sirohydrochlorin. It is a conjugate acid of a nickel-sirohydrochlorin(8-).


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)CN(C)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=C(C=C3)Cl)[C@@H](C)CO)C)CN(C)C</smiles> is 4-chloro-N-[(3S,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]benzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@@H]4C(=O)O[C@H]([C@H](O)C=CC(=O)O[C@H](CCC(C4)=O)C)C)C</smiles> <smiles>O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@@H]4C(=O)O[C@H]([C@H](O)C=CC(=O)O[C@H](CCC(C4)=O)C)C)C</smiles> is Acaulin A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CCCCCN(CCCCC)C(=O)C(CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is a dicarboxylic acid monoamide obtained by formal condensation of the alpha-carboxy group of N-(3,4-dichlorobenzoyl)glutamic acid with the amino group of dipentylamine. It is a glutamic acid derivative, a dicarboxylic acid monoamide, a member of benzamides and a dichlorobenzene.


The molecule <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12</smiles> <smiles>[NH3+][C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)[C@H]2OP([O-])(=O)O[C@@H]12</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 also related to or classified as zwitterion  .


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


The molecule <smiles>CN1C=[N+](C2=C1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])O)O</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of 7-methylguanosine 5'-phosphate; major species at pH 7.3. It is a conjugate base of a N(7)-methylguanosine 5'-phosphate.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC4=C(C=C3)OCO4</smiles> is N-[(3R,9R,10R)-9-[[1,3-benzodioxol-5-ylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)O[C@H]1C[C@@]2([C@@H]3CCC4=C[C@@H]5[C@@H](C[C@@]4([C@H]3CC[C@@]2([C@H]1C6=CC(=O)OC6)C)C)O[C@]7([C@H](CCO[C@H]7O5)OC)O)O</smiles> is a steroid lactone isolated from Elaeodendron tangenala and Elaeodendron glaucum and exhibits antiproliferative activity against A2780 human ovarian cancer cells. It has a role as a metabolite and an antineoplastic agent. It is a butenolide, a cyclic ether, an organic heterohexacyclic compound, an acetate ester and a steroid lactone.


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)S(=O)(=O)C3=CC=CS3</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)S(=O)(=O)C3=CC=CS3</smiles> is N-[[(3R,9R,10R)-16-(dimethylamino)-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]-N-methyl-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)OC(=O)CCC(=O)O)C)C</smiles> is a sterol ester that is the O-succinoyl derivative of 3beta-hydroxy-5beta-pregnan-20-one. It is a 20-oxo steroid, a sterol ester, a dicarboxylic acid monoester and a hemisuccinate.


The molecule <smiles>C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCC)O)O</smiles> <smiles>C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCC)O)O</smiles> is A 5-alkylresorcinol that is resorcinol which is substituted by a heptadecyl group at position 5. It is found in wheat bran. It has the role of antineoplastic agent . It has the role of plant metabolite . It is also related to or classified as 5-alkylresorcinol  .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</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)F)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])NCC2=CN=C3C(=N2)C(=O)NC(=N3)N</smiles> is the dicarboxylic acid dianion formed from folic acid by loss of a proton from each of the two carboxy groups in the glutamic acid moiety. It has a role as a Saccharomyces cerevisiae metabolite. It is a dicarboxylic acid dianion and a member of folates. It is a conjugate base of a folic acid.


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CCC(=O)C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)C)(C)C(=O)[O-]</smiles> is the conjugate base of 3-oxoglycyrrhetinic acid acid; major species at pH 7.3. It is a conjugate base of a 3-oxoglycyrrhetinic acid.


The molecule <smiles>C[C@H]1[C@]2(CC[C@@]1(OC3=C2C=C(C(=C3)C)Br)CO)C</smiles> is a tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has a role as a marine metabolite and an algal metabolite. It is an organic heterotricyclic compound, a cyclic ether, a primary alcohol, an organobromine compound and a sesquiterpenoid.


The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a tetrapeptide composed of L-leucine, two L-serine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-leucine, a L-serine and a L-tyrosine.


The molecule <smiles>CN</smiles> <smiles>CN</smiles> is the simplest of the methylamines, consisting of ammonia bearing a single methyl substituent. It has the role of mouse metabolite . It is also related to or classified as primary aliphatic amine  . It is also related to or classified as methylamines , one-carbon compound .


The molecule <smiles>CCCCCCCC(=O)CC[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\\CCCC(=O)OC(C)C)O)O</smiles> is the isopropyl ester of unoprostone. It has a role as an antiglaucoma drug, an antihypertensive agent and a prodrug. It is a prostaglandins Falpha, a ketone and an isopropyl ester. It derives from an unoprostone.


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)CC4=CC=NC=C4</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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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]1[C@H]([C@@H]([C@@H]([C@H](O1)OP(=O)(O)OC[C@@H](C(=O)O)N)O)O)O)O</smiles> is a mannose phosphate in which in which the phosphate group of alpha-D-mannose 1-phosphate is esterified by the alcoholic hydroxy group of L-serine. It is an O-phosphoamino acid, a mannose phosphate and a L-serine derivative.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(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)CCC(F)(F)F)[C@@H](C)CO)C)CNC</smiles> is 4,4,4-trifluoro-N-[(3R,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]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](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]</smiles> <smiles>C([C@H](CC1=CC=CC=C1)NC(=O)CCl)(=O)[O-]</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-chloroacetyl-L-phenylalanine, arising from the deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>CC(=O)NC1=CC=CC=C1O</smiles> is a member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has a role as a platelet aggregation inhibitor, an anti-inflammatory agent, a xenobiotic metabolite, an apoptosis inducer, an antineoplastic agent and an antirheumatic drug. It is a member of phenols and a member of acetamides.


The molecule <smiles>C1C[C@H](C[C@@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)(C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O</smiles> <smiles>C1C[C@H](C[C@@]2(C[C@H]([C@@]3([C@](C[C@@H]([C@]4([C@]3(CC[C@@]4([C@@](CCCC(C)(C)O)(C)[H])[H])[H])C)O)([C@@]12C)[H])[H])O)[H])O</smiles> is 5a-cholestane-3a,7a,12a,25-tetrol. 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 12alpha-hydroxy steroid , 25-hydroxy steroid .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(3,4-dichlorophenyl)-3-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. 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](O[C@@H]2O[C@H]3[C@@H]([C@H](OC([C@@H]3NC(=O)C)O)CO)O)CO)O)O)O)O)O</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, alpha-D-galactopyranosyl and 2-acetamido-D-glucopyranose residues joined in sequence by (1->2) and (1->3) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.


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-[(3S,9R,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]urea. 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)S(=O)(=O)C3=CN(C=N3)C</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)S(=O)(=O)C3=CN(C=N3)C</smiles> is N-[[(3R,9S,10R)-16-(dimethylamino)-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]-N,1-dimethyl-4-imidazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)O</smiles> is a naphthoquinone that is naphthalene-1,4-dione substituted by a hydroxy group and a 2-hydroxyethyl group at positions 2 and 3 respectively. It is a diol and a hydroxy-1,4-naphthoquinone. It is a conjugate acid of a 3-(2-hydroxyethyl)-1,4-dioxo-1,4-dihydronaphthalen-2-olate.


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


The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC3CCCCC3)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-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>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN1C(=O)C(NC1=O)C2=CC=CC=C2</smiles> is an imidazolidine-2,4-dione that is hydantoin substituted by ethyl and phenyl at positions 3 and 5, respectively. An antiepileptic, it is less toxic than phenytoin but also less effective. It has a role as an anticonvulsant.


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)S(=O)(=O)C3=CC=C(C=C3)C</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)S(=O)(=O)C3=CC=C(C=C3)C</smiles> is N-[[(3R,9R,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]-N,4-dimethylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4=C(C=CC(=C4)C5=CC(=O)C6=C(C=C(C=C6O5)OC)O)OC</smiles> is a biflavonoid that is a 7, 4', 4'''-trimethyl ether derivative of amentoflavone. It has a role as a bone density conservation agent and a platelet aggregation inhibitor. It is a biflavonoid, a hydroxyflavone, a methoxyflavone and a ring assembly. It derives from an amentoflavone.


The molecule <smiles>C(CS(=O)O)N</smiles> is an aminosulfinic acid comprising ethylamine having the sulfo group at the 2-position. It has a role as a metabolite, a human metabolite and a mouse metabolite. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine zwitterion.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC(=CC=C1/C=C/C=C/C(=O)/C=C/C2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 1,4,6-heptatrien-3-one substituted by 4-hydroxypheny group at positions 1 and 7 respectively. It has been isolated from the rhizomes of Curcuma domestica and Etlingera elatior. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and an enone.


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C</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)C</smiles> is N-[(3R,9R,10R)-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]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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@H](O2)OC[C@@H]3[C@H]([C@@H]([C@H]([C@@H](O3)O)O)O)O)O)O)O)O)O)O)O</smiles> is a glucotriose consisting of two alpha-D-glucose residues and a beta-D-glucose at the reducing end in a linear sequence and joined by (1->6) linkages. It has a role as an epitope.


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/CC1=C(C=CC(=C1)C(=O)O)[O-])/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 4-hydroxy-3-polyprenylbenzoate in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It derives from a benzoate. It is a conjugate base of a 4-hydroxy-3-octaprenylbenzoic acid.


The molecule <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> <smiles>C=1(C(=CC(=CN1)C)C([O-])=O)C=2NC([C@@](N2)(C)C(C)C)=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (R)-imazapic. It is also related to or classified as monocarboxylic acid anion  .


The molecule <smiles>COC(=O)CCCCCC1CC2C1C3C2C4C3C5C4CC5</smiles> is a fatty acid methyl ester consisting of methyl hexanoate, which is terminally substituted by five fused butane-rings ([5]-ladderane). Ladderane fatty acid methyl esters are core lipids of anammox bacteria. It is a ladderane and a fatty acid methyl ester. It derives from a methyl hexanoate.


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-[(3S,9R,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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O</smiles> is 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside. Its functional parent is myo-inositol . It is also related to or classified as 2-deoxy-alpha-D-glucoside  .


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(c1ccccc1)S(O)(=O)=O)C(O)=O</smiles> is A penicillin antibiotic having a 6beta-[phenyl(sulfo)acetamido] side-chain. It is a conjugate acid of sulbenicillin(2-) . It is also related to or classified as penicillin  .


The molecule <smiles>CC/C=C\\CCCCCC(CC(=O)OC(CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acylcarnitine having (9Z)-3-hydroxydodecenoyl as the acyl substituent. It has a role as a metabolite. It is an O-acylcarnitine, a carboxylic ester and an ammonium betaine. It derives from a carnitine.


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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)[O-])O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a benzoate resulting from the removal of a proton from the carboxylic acid group of 2-(beta-D-glucopyranosyloxy)benzoic acid. It is a conjugate base of a 2-(beta-D-glucopyranosyloxy)benzoic acid.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)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)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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[C@H](CCCC(C)C(=O)[O-])[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a monocarboxylic acid anion resulting from the removal of the from from the carboxy group of 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid. It is a conjugate base of a 3alpha,7alpha,12alpha-trihydroxy-5beta-cholestan-26-oic acid.


The molecule <smiles>CCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C</smiles> is a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as pentadecyl and acetyl respectively. It has a role as a mouse metabolite and a human metabolite.


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)CN(C)CC4=CC=NC=C4</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)CN(C)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>C(=C/[O-])\\C(=C/C(=O)C(=O)O)\\C(=O)[O-]</smiles> is a dicarboxylic acid dianion arising from deprotonation of the carboxy groups of 4-carboxy-2-hydroxy-cis,cis-muconic acid 6-semialdehyde; major species at pH 7.3. It is a conjugate base of a 4-carboxy-2-hydroxy-cis,cis-muconate 6-semialdehyde.


The molecule <smiles>CC(=O)NC1=NC(=O)N(C=C1)[C@H]2C[C@@H]([C@H](O2)CO)O</smiles> is 2'-deoxyytidine in which one of the exocyclic amino hydrogens is substituted by an acetyl group. It is a secondary carboxamide and a pyrimidine 2'-deoxyribonucleoside.


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)CNC</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)CNC</smiles> is 1-(1,3-benzodioxol-5-yl)-3-[(3S,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]urea. 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)OC(COP(=O)(O)O)C(=O)O)O)O)O)O</smiles> is a is a monophosphoglyceric acid having the phosphate group at the 3-position as well as an alpha-D-mannosyl residue attached at the 2-position. It is a conjugate acid of a 2-(alpha-D-mannosyl)-3-phosphonatoglycerate(3-).


The molecule <smiles>O=C(CCCC)CC1=CC=CC=C1</smiles> <smiles>O=C(CCCC)CC1=CC=CC=C1</smiles> is A ketone that is hexylbenzene carrying an oxo group at position 2. It is also related to or classified as ketone  . It is also related to or classified as benzenes .


The molecule <smiles>CCCCCCCCCCC1=C(C(=O)C(=C(C1=O)OC)OC)C</smiles> is a member of the class of 1,4-benzoquinones that is 2,3-dimethoxybenzoquinone which has been substituted at positions 5 and 6 by decyl and methyl groups. It has a role as a cofactor. It derives from a 6-decylubiquinol.


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)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)C3CCCCC3)[C@@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3S,9R,10R)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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>CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)C(C(=O)O[C@H](C(=O)O[C@@H]([C@@H](C(=O)O[C@H](C(=O)O1)C)NC(=O)C2=C(C(=CC=C2)N)O)C)CC(C)C)(C)C)CC(C)C</smiles> is an 18-membered cyclodepsipeptide having a 3-amino-2-hydroxybenzoyl group attached to the amino terminus. It is isolated from an Alaskan Kitasatospora sp. and exhibits antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a cyclodepsipeptide, a primary arylamine, a member of phenols and a member of benzamides.


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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</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)C(=O)NC3=CC=C(C=C3)C(F)(F)F</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CC[C@H]2C[C@@H](/C(=C/C=C/C=C/[C@H](C[C@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C[C@H](OC(=O)[C@@H]3CCCCN3C(=O)C(=O)[C@@]1(O2)O)[C@H](C)C[C@@H]4CC[C@H]([C@@H](C4)OC)O)C)/C)O)OC)C)C)/C)OC</smiles> is a macrolide lactam isolated from Streptomyces hygroscopicus consisting of a 29-membered ring containing 4 trans double bonds, three of which are conjugated. It is an antibiotic, immunosupressive and antineoplastic agent. It has a role as an immunosuppressive agent, an antineoplastic agent, an antibacterial drug, a mTOR inhibitor, a bacterial metabolite and an anticoronaviral agent. It is a cyclic acetal, a cyclic ketone, an ether, a secondary alcohol, an organic heterotricyclic compound, an antibiotic antifungal drug and a macrolide lactam.


The molecule <smiles>O=C(C=1C(=CC=CC1)C)C</smiles> <smiles>O=C(C=1C(=CC=CC1)C)C</smiles> is A member of the class of acetophenones that is acetophenone which is substituted by a methyl group at position 2. It has the role of acaricide . It has the role of flavouring agent . It has the role of fungal metabolite . It is also related to or classified as acetophenones , toluenes .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H](N(C2=C(N1)N=C(NC2=O)N)C=N)CNC3=CC=C(C=C3)C(=O)N[C@@H](CCC(=O)O)C(=O)O</smiles> is the 5-formimidoyl derivative of tetrahydrofolic acid. It has a role as a mouse metabolite. It is a conjugate acid of a 5-formimidoyltetrahydrofolate(2-).


The molecule <smiles>[O-]C([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> <smiles>[O-]C([C@H](CC(C)C)NC([C@H](CCCC[NH3+])NC(=O)[C@H]1N(CCC1)C([C@H](CCCNC(=[NH2+])N)NC([C@H]([C@H](CC)C)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CCCNC(=[NH2+])N)NC([C@H](CC(C)C)NC([C@H](CC2=CC=CC=C2)NC(=O)CNC(=O)CNC([C@H](CC3=CC=C(C=C3)O)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O)=O</smiles> is dynorphin A-(1-12)(4+). It has the role of human metabolite . It is also related to or classified as peptide cation .


The molecule <smiles>C(C[C@@H](C(=O)O)N)CNC(=O)N</smiles> is the L-enantiomer of citrulline. It has a role as an EC 1.14.13.39 (nitric oxide synthase) inhibitor, a protective agent, a nutraceutical, a micronutrient, a human metabolite, an Escherichia coli metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is an enantiomer of a D-citrulline. It is a tautomer of a L-citrulline zwitterion.


The molecule <smiles>C([C@@H]([C@@H](C=O)O)O)C(=O)C(=O)O</smiles> is a dioxo monocarboxylic acid that is the 4,5-dihydroxy-2,6-dioxo derivative of hexanoic acid having (4S,5S)-configuration. It is a dioxo monocarboxylic acid, a dihydroxy monocarboxylic acid and an aldehyde. It derives from a hexanoic acid. It is a conjugate acid of a (4S,5S)-4,5-dihydroxy-2,6-dioxohexanoate.


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)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=C(ON=C3C)C)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C12=C(C=3C(=CC(=CC3C(=C1OC(=CC2=O)C)C4=C5C(=C(C=6C(=CC(=CC46)OC)OC)O)C(C=C(O5)C)=O)OC)OC)O</smiles> <smiles>C12=C(C=3C(=CC(=CC3C(=C1OC(=CC2=O)C)C4=C5C(=C(C=6C(=CC(=CC46)OC)OC)O)C(C=C(O5)C)=O)OC)OC)O</smiles> is A biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has the role of mycotoxin . It has the role of antifungal agent . It has the role of Aspergillus metabolite . It is also related to or classified as phenols  . It is also related to or classified as biaryl , benzochromenone .


The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)CCCCCCCCCCCCCCC/C=C\\CCCCCCCC)O</smiles> is a beta-D-glucosyl-N-acylsphingosine in which the acyl group is specified as (17Z)-hexacosenoyl. It has a role as a mouse metabolite. It derives from a (17Z)-hexacosenoic acid.


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,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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O</smiles> is a xylose phosphate that is alpha-D-xylose carrying a phosphate group at position 1. It derives from an alpha-D-xylose. It is a conjugate acid of an alpha-D-xylose 1-phosphate(2-).


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(4R,7S,8S)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OC1CC(C(C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C2C(CC(=O)C=C2C)(C)C)/C)/C)(C)C</smiles> <smiles>OC1CC(C(C(=C1)C)\C=C\C(\C)=C\C=C\C(\C)=C\C=C\C=C(\C=C\C=C(\C=C\C2C(CC(=O)C=C2C)(C)C)/C)/C)(C)C</smiles> is 3'-hydroxy-e,e-caroten-3-one.  It is also related to or classified as secondary alcohol  . It is also related to or classified as enone  . It is also related to or classified as carotenone .


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)OC(=O)C)C)OC(=O)C)C</smiles> is a steroid ester that is 5beta-pregnane substituted by an oxo group at position 20 and acetoxy groups at positions 3 and 12. It is a steroid ester, an acetate ester and a 20-oxo steroid. It derives from a hydride of a 5beta-pregnane.


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,10S)-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>C1=CC=C(C=C1)NC2=CC=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O</smiles> is a member of the class of azobenzenes that is azobenzene in which one of the phenyl groups is substituted at the para position by an anilino group, while the other is substituted at a meta position by a sulfo group. The monosodium salt is the biological stain 'metanil yellow'. It is an arenesulfonic acid, a member of azobenzenes, a secondary amino compound and an aromatic amine. It is a conjugate acid of a 3-[(4-anilinophenyl)diazenyl]benzene-1-sulfonate.


The molecule <smiles>C(CC(CCCCCCCCC(O)=O)O)(O)=O</smiles> <smiles>C(CC(CCCCCCCCC(O)=O)O)(O)=O</smiles> is 3-hydroxydodecanedioic acid. It is also related to or classified as hydroxy fatty acid , dicarboxylic acid .


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)S(=O)(=O)C</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)S(=O)(=O)C</smiles> is N-[[(3R,9R,10S)-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]-N-methylmethanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)CCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O</smiles> is a methyl-branched fatty acyl-CoA obtained from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxoisopentadecanoic acid. It is a methyl-branched fatty acyl-CoA, an 11,12-saturated fatty acyl-CoA and a long-chain 3-oxo-fatty acyl-CoA. It is a conjugate acid of a 3-oxoisopentadecanoyl-CoA(4-).


The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is A 1D-myo-inositol monophosphate derivative having the phosphate group at the 3-position and an N-acetyl alpha-D-glucosaminyl residue attached at the 1-position. Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 2-acetamido-2-deoxy-alpha-D-glucopyranoside 3-phosphate(2-) . It is also related to or classified as 2-deoxy-alpha-D-glucoside  . It is also related to or classified as myo-inositol monophosphate derivative .


The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)O[C@H](C)CC/C=C/C(=O)NC2=CC=C(C=C2)C(=O)O)O)O</smiles> is a carboxamide resulting from the formal condensation of the carboxy group of ascr#7 with the amino group of 4-aminobenzoic acid. A metabolite of the nematode Caenorhabditis elegans, it is dauer inducing and strongly male attracting. It has a role as a pheromone and a Caenorhabditis elegans metabolite. It is a carboxamide, a monocarboxylic acid and an (omega-1)-hydroxy fatty acid ascaroside. It derives from a 4-aminobenzoic acid and an ascr#7. It is a conjugate acid of an ascr#8(1-).


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(O)CC(O)=O</smiles> is A 3-hydroxy fatty acid that is hexacosanoic (cerotic) acid substituted at position 3 by a hydroxy group; a component of bacterial lipopolysaccharides. Its functional parent is hexacosanoic acid . It is also related to or classified as 3-hydroxy fatty acid  . It is also related to or classified as 3-hydroxy monocarboxylic acid .


The molecule <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@H]1C)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@]12CC[C@@H](C[C@]1(CC[C@@H]3[C@@H]2C[C@H]([C@]4([C@@]3(CC[C@@H]4C5=CC(=O)OC5)O)C)O)O)O</smiles> is a 3beta-hydroxy steroid, a 5beta-hydroxy steroid, a 12beta-hydroxy steroid and a 14beta-hydroxy steroid. It derives from a hydride of a 5beta-cardanolide.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(CC)Oc1ccccc1)C(O)=O</smiles> is propicillin. It is a conjugate acid of propicillin(1-) . It is also related to or classified as penicillin  .


The molecule <smiles>CCCCCCCCC(=O)O[Si](C)(C)C</smiles> <smiles>CCCCCCCCC(=O)O[Si](C)(C)C</smiles> is A silyl ester obtained by replacing the hydrogen of the carboxy group of nonanoic acid by a trimethylsilyl group. Its functional parent is nonanoic acid . It is also related to or classified as silyl ester  .


The molecule <smiles>C1CCC(CC1)[C@H](C(=O)N2CC[C@H]2C(=O)NCC3=CC=C(C=C3)C(=N)N)NCC(=O)O</smiles> is a member of the class of azetidines that is (2S)-azetidine 2-carboxylic acid in which the carboxylic acid has been converted to the amide corresponding to formal condensation with 4-(aminomethyl)benzenecarboximidamide and in which the hydrogen attached to the azetidine nitrogen is replaced by a (2R)-2-cyclohexyl-2-[(carboxymethyl)amino]acetyl group. It has a role as an anticoagulant, an EC 3.4.21.5 (thrombin) inhibitor and a serine protease inhibitor. It is a carboxamidine, a dicarboxylic acid monoamide, a non-proteinogenic alpha-amino acid, a secondary amino compound and a member of azetidines.


The molecule <smiles>O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@H](C(=O)O)CC(=O)CC[C@@H](OC(=O)/C=C/[C@@H](O)[C@@H](O)C)C)C</smiles> <smiles>O=C1O[C@H](CCC(=O)[C@@H]2[C@]3(O)C(=O)[C@]([C@H]2C(O[C@H]([C@@H](C=C1)O)C)=O)(C(=O)O[C@H]([C@H](O)C=CC(O[C@H](CC3)C)=O)C)[C@H](C(=O)O)CC(=O)CC[C@@H](OC(=O)/C=C/[C@@H](O)[C@@H](O)C)C)C</smiles> is Acaulin B. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


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


The molecule <smiles>CCCCCCC/C=C/C(CCCCCCCC(=O)[O-])OO</smiles> is a hydroperoxy fatty acid anion resulting from the deprotonation of the carboxy group of 9-hydroperoxy-10E-octadecenoic acid. The major species at pH 7.3. It is a conjugate base of a 9-hydroperoxy-10E-octadecenoic acid.


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)C3CCCCC3</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)C3CCCCC3</smiles> is N-[[(3S,9S,10S)-12-[(2S)-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-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=C2C(=C(C=C1)O)C(=O)C3=C(C=C(C=C3O2)OC)O</smiles> is a member of the class of xanthones that is the 5-O-methyl derivative of bellidifolin. Isolated from Centaurium erythraea and Swertia chirayita, it exhibits hypoglycemic activity. It has a role as a hypoglycemic agent and a metabolite. It is a member of xanthones, an aromatic ether and a member of phenols. It derives from a bellidifolin.


The molecule <smiles>C[Si](C[C@@H](C(O)=O)N)(C)C</smiles> <smiles>C[Si](C[C@@H](C(O)=O)N)(C)C</smiles> is an L-alanine derivative that is L-alanine in which one of the hydrogens of the methyl group is substituted by a trimethylsilyl group. It is also related to or classified as organosilicon compound , L-alanine derivative .


The molecule <smiles>CCCCC(=O)N</smiles> is a monocarboxylic acid amide obtained by the formal condensation of valeric acid with ammonia. It derives from a valeric acid.


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)CC4=CC=NC=C4</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)CC4=CC=NC=C4</smiles> is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)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>C1=CC(=CC=C1N)S(=O)(=O)NC2=NC=C(S2)CC(=O)O</smiles> is a sulfonamide consisting of 1,3-thiazol-5-ylacetic acid with a 4-aminobenzenesulfonamido group at the thiazole 2-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.


The molecule <smiles>O=C(CCCCCCCC)C1=CC=CC=C1</smiles> <smiles>O=C(CCCCCCCC)C1=CC=CC=C1</smiles> is an aromatic ketone that consists of benzene substituted by a nonanoyl group. It is also related to or classified as aromatic ketone .


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)NCCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is an N-acylphosphatidylethanolamine(1-) in which the N-acyl group is specified as hexadecanoyl while the phosphatidyl acyl groups at position 1 and 2 are specified as hexadecanoyl and (9Z,12Z-octadecadienoyl) respectively; major species at pH 7.3. It is a conjugate base of a N,1-dipalmitoyl-2-linoleoyl-sn-glycero-3-phosphoethanolamine.


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)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)C3CCCCC3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9S,10S)-16-[[cyclohexyl(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-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[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC(=O)[C@@H]4[C@@]3(CCC(=O)C4)C)C</smiles> is a 3-oxo Delta(7)-steroid that is (22E)-ergosta-7,22-diene substituted by oxo groups at positions 3 and 6. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an ergostanoid, a 3-oxo Delta(7)-steroid and a 6-oxo steroid.


The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O</smiles> <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)C(C)Oc1ccccc1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a 2-phenoxypropanamido group. It is a conjugate acid of phenethicillin(1-) .  It is also related to or classified as penicillin  . It is also related to or classified as penicillin allergen .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)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)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCN(CC)C1=CC2=C(C=C1)C=C3C=CC(=[N+](CC)CC)C=C3O2.Cl[Fe-](Cl)(Cl)Cl</smiles> is an iminium salt composed of 6-(diethylamino)-N,N-diethyl-3H-xanthen-3-iminium and tetrachloroferrate ions ia 1:1 ratio. Depending on the mode of manufacture, pyronin B also exists in the form of a chloride salt. It has a role as a histological dye. It is an iminium salt and an iron coordination entity. It contains a tetrachloroferrate(1-) and a pyronin B(1+).


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</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</smiles> is N-[(3S,9S,10R)-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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is tetraanion of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA arising from deprotonation of the phosphate and diphosphate OH groups. It is also related to or classified as steroidal acyl-CoA(4-)  .


The molecule <smiles>C1=CC(=CC=C1CCC(=O)O)[N+](=O)[O-]</smiles> is a monocarboxylic acid that is 3-phenylpropionic acid in which the hydrogen at the para position of the phennyl group has been replaced by a nitro group. It has a role as a chromogenic compound. It is a monocarboxylic acid and a C-nitro compound. It derives from a 3-phenylpropionic acid.


The molecule <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)COC)OC[C@H]1C)C)OC)C</smiles> is 2-methoxy-N-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1=C[C@H]2[C@@]3(CC[C@@H](C([C@H]3CC[C@@]2([C@]4([C@@]1(C(=C(C4=O)C)O)C)C(=O)OC)C)(C)C)O)C</smiles> is a 17-oxo steroid that is andrastin D in which the keto group at position 3 has undergone formal reduction to give the corresponding 3beta-hydroxy compound. It is a 15-hydroxy steroid, a 17-oxo steroid, a 3beta-hydroxy steroid, a 5beta steroid, an enol, a meroterpenoid, a methyl ester and a 3beta-hydroxy-4,4-dimethylsteroid. It derives from an andrastin D. It is a conjugate acid of an andrastin F(1-).


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. 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)NC3CCCCC3)[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)NC3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-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>C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O)O)O)CCC5=CC(=O)CC[C@]35C</smiles> is a steroid glucosiduronic that is testosterone carrying a glucosiduronic acid residue at position 17. It has a role as a human metabolite. It is a 3-oxo steroid, a beta-D-glucosiduronic acid, an enone and a steroid glucosiduronic acid. It derives from a testosterone. It is a conjugate acid of a testosterone 17-O-(beta-D-glucuronide)(1-).


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)CC4=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)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>OI(=O)=O</smiles> is an iodine oxoacid. It has a role as an astringent. It is a conjugate acid of an iodate.


The molecule <smiles>CC(C)C[C@H](NC(C)=O)C([O-])=O</smiles> <smiles>CC(C)C[C@H](NC(C)=O)C([O-])=O</smiles> is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-acetyl-L-leucine: major species at pH 7.3. It is also related to or classified as N-acetyl-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .


The molecule <smiles>C[C@]1([C@H]2CCC(=O)C(=C)[C@@]2([C@H]([C@@H]([C@]1(C)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CN=CC=C4)C)/C=C/C5=CC(=O)OC5</smiles> is a diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a diterpene lactone, a diterpene alkaloid, a pyridine alkaloid, a benzoate ester and a butenolide.


The molecule <smiles>[C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@@](C[C@@H](CC(C)(C)O)O)(C)[H])[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H]</smiles> <smiles>[C@]12([C@](C[C@@H]([C@]3([C@]1(CC[C@@]3([C@@](C[C@@H](CC(C)(C)O)O)(C)[H])[H])[H])C)O)([C@@]4([C@](C[C@H]2O)(C[C@@H](CC4)O)[H])C)[H])[H]</smiles> is 5b-cholestane-3a,7a,12a,23S,25-pentol. 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 12-hydroxy steroid , 25-hydroxy steroid , 23-hydroxy steroid .


The molecule <smiles>CCOC=O</smiles> is a formate ester resulting from the formal condensation of formic acid with ethanol. It has a role as a fumigant and a plant metabolite. It is a formate ester and an ethyl ester.


The molecule <smiles>C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O</smiles> <smiles>C1(=CC(=CC(=C1)CCCCCCCCCCCCCCCCCCCCCCC)O)O</smiles> is A 5-alkylresorcinol that is resorcinol which is substituted by a tricosyl group at position 5. It is found in wheat bran. It has the role of plant metabolite . It has the role of bacterial metabolite . It is also related to or classified as 5-alkylresorcinol  .


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)CCCN(C)C</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)CCCN(C)C</smiles> is N-[(3S,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. 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)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)C(=O)NC(C)C</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)NC(C)C</smiles> is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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>C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2O)O[C@@H]3[C@H](O[C@H](C[C@@H]3O)O[C@H]4CC[C@]5([C@@H](C4)CC[C@@H]6[C@@H]5CC[C@]7([C@@]6(CC[C@@H]7[C@H]8CC(=O)OC8)O)C)C)C)C)O)O</smiles> is a cardanolide glycoside that is the 20,22-dihydro derivative of digitoxin. It is a cardanolide glycoside, a 14beta-hydroxy steroid and a 3beta-hydroxy steroid.


The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> <smiles>C[C@@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-(4-methoxyphenyl)-3-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1(CC(C(=O)O1)COS(=O)(=O)C2=CC=C(C=C2)OC)C</smiles> is a butan-4-olide having a (4-methoxyphenylsulfonyloxy)methyl group at the 3-position and two methyl substituents at the 5-position. It is a butan-4-olide and an arenesulfonate ester.


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)S(=O)(=O)C3=CC=C(C=C3)Cl</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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3S,9S,10S)-16-(dimethylamino)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> <smiles>[H][C@@](C)(CC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@]1([H])CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@H](O)[C@]12C</smiles> is (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA. It has the role of bile acid metabolite . It is a conjugate acid of (24E)-3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA(4-) . It is also related to or classified as 3alpha,7alpha,12alpha-trihydroxy-5beta-cholest-24-en-26-oyl-CoA  .


The molecule <smiles>CC(=CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)C</smiles> is a nucleoside analogue in which adenosine has been modified by substitution at the 6-amino nitrogen by a Delta(2)-isopentenyl group. It has a role as an antineoplastic agent, a plant growth regulator and a plant metabolite. It is a nucleoside analogue and a N-ribosyl-N(6)-isopentenyladenine. It derives from an adenosine.


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)S(=O)(=O)C3=CC=C(C=C3)Cl</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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9R,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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CO/C(=N/S(=O)(=O)C1=CC=C(C=C1)N)/[O-]</smiles> is an organic nitrogen anion resulting from the deprotonation of the N-acylsulfonamide moiety of asulam. The conjugate base of asulam. It is a conjugate base of an asulam.


The molecule <smiles>C[As]([O-])[O-]</smiles> <smiles>C[As]([O-])[O-]</smiles> is an arsenic oxoanion obtained deprotonation of both arsenite OH groups of methylarsonous acid. Its functional parent is arsonite(2-) . It is also related to or classified as arsenic oxoanion .


The molecule <smiles>C1=CC(=C(C=C1O)C(=O)CCN)N</smiles> is a hydroxykynurenamine where the hydroxy group is located at the 5-position. It has a role as a mouse metabolite. It is a conjugate base of a 5-hydroxykynurenaminium(1+).


The molecule <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> <smiles>Nc1nc2n(cnc2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H]1O</smiles> is A guanosine 3'-phosphate compound with a monophosphate group at the 3'-position. It has the role of Escherichia coli metabolite . It is a conjugate acid of guanosine 3'-monophosphate(2-) . It is also related to or classified as purine ribonucleoside 3'-monophosphate , guanosine 3'-phosphate .


The molecule <smiles>C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O</smiles> <smiles>C=1(C(=CC(=CC1)CCN)O)OS(O)(=O)=O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is dopamine . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate , primary amino compound .


The molecule <smiles>C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> <smiles>C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)(F)F</smiles> is A fluorocarbon that is pentane in which all of the hydrogens have been replaced by fluorines. It has the role of ultrasound contrast agent . It has the role of radioopaque medium . It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  .


The molecule <smiles>O(C1=C(O)C(O)=C(OC)C=C1C)C</smiles> <smiles>O(C1=C(O)C(O)=C(OC)C=C1C)C</smiles> is 3,6-Dimethoxy-5-methylbenzene-1,2-diol. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)CO</smiles> <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC3=C(C2=O)C(OC)=CC(OC)=C3)C4=CC(OC)=C(OC)C=C4)CO</smiles> is Quercetin 5,7,3',4'-tetramethyl ether 3-galactoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1</smiles> <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C1CCCCC1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cyclohexane-1-carboxylic acid. Its functional parent is cyclohexanecarboxylic acid . It is a conjugate acid of cyclohexane-1-carbonyl-CoA(4-) . It is also related to or classified as acyl-CoA  .


The molecule <smiles>C=1(C(=CC(=CC1)CC[NH3+])O)OS([O-])(=O)=O</smiles> <smiles>C=1(C(=CC(=CC1)CC[NH3+])O)OS([O-])(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 4-O-sulfate; major species at pH 7.3. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1C)C</smiles> <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2OC(=C1C)C</smiles> is 5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-naphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>c1nnn[nH]1</smiles> <smiles>c1nnn[nH]1</smiles> is A tetrazole tautomer where the proton is located on the 1st position. It is also related to or classified as tetrazole  . It is also related to or classified as one-carbon compound .


The molecule <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>OC(=O)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A monocarboxylic acid that is perfluorinated butyric acid. It has the role of xenobiotic . It has the role of chromatographic reagent . It has the role of environmental contaminant . Its functional parent is butyric acid . It is also related to or classified as fluoroalkanoic acid .


The molecule <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)CC)OC)C)C)C)C)CCCC2</smiles> <smiles>O=C1N2[C@H](C(=O)O[C@@H](C(CC3C[C@@H](OC)[C@H](O)CC3)C)CC(=O)[C@@H](C=C([C@@H](O)[C@@H](OC)C(=O)[C@H](C)C[C@@H](C=CC=CC=C([C@H](C[C@@H]4O[C@](C1=O)(O)[C@@H](CC4)CC)OC)C)C)C)C)CCCC2</smiles> is Homorapamycin A. It is also related to or classified as lactam  . It is also related to or classified as macrolide  .


The molecule <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> <smiles>[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O[C@@H]4O[C@@H]([C@@H](O)[C@H](O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](O)[C@H]5O)[C@H]4O)C(O)=O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O</smiles> is gypsogenin 3-O-rhamnosylglucosiduronic acid. Its functional parent is gypsogenin .  It is also related to or classified as rhamnosylglucoside  . It is also related to or classified as glucosiduronic acid , disaccharide derivative .


The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC=3C=CC=CC3</smiles> <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC=3C=CC=CC3</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of phenylalanine. It has the role of plant metabolite . Its functional parent is indole-3-acetic acid . It is also related to or classified as phenylalanine derivative , indoleacetic acid amide conjugate .


The molecule <smiles>OC(=O)c1ccc(C=O)cc1O</smiles> <smiles>OC(=O)c1ccc(C=O)cc1O</smiles> is A hydroxybenzoic acid that is salicylic acid in which the hydrogen at position 4 is substituted by a formyl group. Its functional parent is salicylic acid . It is also related to or classified as aldehyde  .  It is also related to or classified as phenols  . It is also related to or classified as monohydroxybenzoic acid .


The molecule <smiles>[C-]#N.[K+]</smiles> <smiles>[C-]#N.[K+]</smiles> is A cyanide salt containing equal numbers of potassium cations and cyanide anions. It has the role of EC 1.15.1.1 (superoxide dismutase) inhibitor . It has the role of EC 1.9.3.1 (cytochrome c oxidase) inhibitor . It has the role of neurotoxin . It is also related to or classified as potassium salt , cyanide salt , one-carbon compound .


The molecule <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)(C)C</smiles> <smiles>[As](=O)(C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)(C)C</smiles> is 22-dimethylarsinoyl-(5Z,8Z, 11Z,14Z,17Z,20Z)-docosahexaenoic acid. It is also related to or classified as very long-chain fatty acid  .


The molecule <smiles>COc1ccc2c3CCN=C(C)c3[nH]c2c1</smiles> <smiles>COc1ccc2c3CCN=C(C)c3[nH]c2c1</smiles> is A harmala alkaloid in which the harman skeleton is methoxy-substituted at C-7 and has been reduced across the 3,4 bond. It has the role of oneirogen . It is also related to or classified as harmala alkaloid .


The molecule <smiles>O=C1OC[C@]2([C@H]3[C@@](C(C(=C)CC3)CO[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@@H]1C(C(=O)OC)CC(=O)OC)C(=C)CC5)(CCC4)C)C)C(C(=O)OC)CC(=O)O)(CCC2)C)C</smiles> <smiles>O=C1OC[C@]2([C@H]3[C@@](C(C(=C)CC3)CO[C@@H](C(=O)OC[C@]4([C@H]5[C@@]([C@@H](CO[C@@H]1C(C(=O)OC)CC(=O)OC)C(=C)CC5)(CCC4)C)C)C(C(=O)OC)CC(=O)O)(CCC2)C)C</smiles> is Porialbocin A. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> <smiles>[H][C@]12C[C@@H](OC(=O)c3cc(OC)c(OC)c(OC)c3)[C@H](OC)[C@@H](C(=O)OC)[C@@]1([H])C[C@@]1([H])N(CCc3c1[nH]c1cc(OC)ccc31)C2</smiles> is an alkaloid found in the roots of Rauwolfia serpentina and R. vomitoria. It has the role of adrenergic uptake inhibitor . It has the role of antihypertensive agent . It has the role of xenobiotic . It has the role of first generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It has the role of plant metabolite . It has the role of environmental contaminant . Its functional parent is reserpic acid . It is also related to or classified as methyl ester  . It is also related to or classified as yohimban alkaloid , alkaloid ester .


The molecule <smiles>c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1</smiles> <smiles>c1ccc2cc3cc4cc5ccccc5cc4cc3cc2c1</smiles> is an acene that consists of five ortho-fused benzene rings in a rectilinear arrangement. It is also related to or classified as acene  . It is also related to or classified as pentacenes .


The molecule <smiles>OC(=O)c1ccc(F)cc1</smiles> <smiles>OC(=O)c1ccc(F)cc1</smiles> is A fluorobenzoic acid carrying a fluoro substituent at position 4. It has the role of bacterial xenobiotic metabolite . It is a conjugate acid of 4-fluorobenzoate . It is also related to or classified as fluorobenzoic acid .


The molecule <smiles>O1C([C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)C</smiles> <smiles>O1C([C@H](OC(=O)/C=C/C2=CC=C(O)C=C2)C(O)[C@H](OC(=O)C3=CC=C(O)C=C3)[C@@H]1OC4=C(OC=5C(C4=O)=C(O)C=C(O)C5)C6=CC(O)=C(O)C=C6)C</smiles> is Quercetin 3-(2''-p-hydroxybenzoyl-4''-p-coumarylrhamnoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>[H]N=C(C#N)C#N</smiles> <smiles>[H]N=C(C#N)C#N</smiles> is iminomalononitrile. Its functional parent is malononitrile . It is also related to or classified as ketimine  .


The molecule <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> <smiles>S1S[C@]23N([C@@H]4[C@@H](O)C=C[C@@H]([C@H]4C2)O)C([C@]15N([C@@H]6[C@@H](O)[C@@H](O)CC([C@@H]6C5)=O)C3=O)=O</smiles> is Brocazine C.  It is also related to or classified as organic disulfide  .  It is also related to or classified as 2,5-diketopiperazines  . It is also related to or classified as indoles , organic heteropentacyclic compound .


The molecule <smiles>[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> <smiles>[H][C@]12CC[C@]3([H])[C@]([H])([C@H](O)C[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)CC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is rhodexin A. Its functional parent is sarmentogenin . It is also related to or classified as alpha-L-rhamnoside  .


The molecule <smiles>OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O</smiles> <smiles>OS(OC1=C(C=CC(=C1)CCN)O)(=O)=O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . Its functional parent is dopamine . It is also related to or classified as phenols  . It is also related to or classified as aryl sulfate , primary amino compound .


The molecule <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> <smiles>FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles> is A fluoroalkane that is hexane in which all of the hydrogens have been replaced by fluorines. It has the role of radioopaque medium . It has the role of non-polar solvent .  It is also related to or classified as fluoroalkane  . It is also related to or classified as fluorocarbon  . It is also related to or classified as volatile organic compound .


The molecule <smiles>O=C1[C@@]2(O)C=3OC=C4C3[C@](CC[C@@H]4OC(=O)C)(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> <smiles>O=C1[C@@]2(O)C=3OC=C4C3[C@](CC[C@@H]4OC(=O)C)(C)CC[C@]2(C)[C@H]([C@H]1OC(=O)C)C(C)C</smiles> is Heptemerone D. It is also related to or classified as ketone  . It is also related to or classified as carboxylic ester  .


The molecule <smiles>Oc1ccc(cc1)\C=C\C=O</smiles> <smiles>Oc1ccc(cc1)\C=C\C=O</smiles> is A cinnamaldehyde that is (E)-cinnamaldehyde substituted at position 4 on the phenyl ring by a hydroxy group. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor . It has the role of apoptosis inducer . It has the role of plant metabolite . Its functional parent is (E)-cinnamaldehyde . It is also related to or classified as cinnamaldehydes .


The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(C2OC3=C(C2)C=4OC5C(C(=O)C4C=C3)C=6C(OC5)=CC(OC)=C(OC)C6)=C)CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O</smiles> <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OCC(C2OC3=C(C2)C=4OC5C(C(=O)C4C=C3)C=6C(OC5)=CC(OC)=C(OC)C6)=C)CO[C@@H]7OC[C@H](O)[C@H](O)[C@H]7O</smiles> is Amorphigenin O-vicianoside. It is also related to or classified as glycoside  . It is also related to or classified as rotenoid .


The molecule <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)OC(O)[C@@H](O)[C@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is A glycosylmannose that is D-mannopyranose attached to a beta-D-mannopyranosyl group at position 4 via a glycosidic linkage. It has the role of plant metabolite . It is also related to or classified as glycosylmannose .


The molecule <smiles>[O-]S(OC1=C(C=CC(=C1)CC[NH3+])O)(=O)=O</smiles> <smiles>[O-]S(OC1=C(C=CC(=C1)CC[NH3+])O)(=O)=O</smiles> is A zwitterion obtained by transfer of a proton from the sulfonyl to the amino group of dopamine 3-O-sulfate; major species at pH 7.3. It has the role of human urinary metabolite . It has the role of human blood serum metabolite . It is also related to or classified as zwitterion  .


The molecule <smiles>O=C1OC(C2=CC[C@]3(C4(C2=C1)[C@@]5(O[C@@]6(O)[C@@](C4)(C)C7(C38C(=O)O[C@H](C86O5)C)OC7)C)C)(C)C</smiles> <smiles>O=C1OC(C2=CC[C@]3(C4(C2=C1)[C@@]5(O[C@@]6(O)[C@@](C4)(C)C7(C38C(=O)O[C@H](C86O5)C)OC7)C)C)(C)C</smiles> is Dhilirolide B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(NCCCC(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Oleoyl GABA. Its functional parent is gamma-amino acid . It is a conjugate acid of N-oleoyl-gamma-aminobutyrate . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](CC(O)=O)C(O)=O)ncnc12</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N[C@@H](CC(O)=O)C(O)=O)ncnc12</smiles> is an aspartic acid derivative that is L-aspartic acid in which one of the amine hydrogens is substituted by a 9-beta-D-ribofuranosyl-9H-purin-6-yl group. It has the role of metabolite . Its functional parent is succinic acid . Its functional parent is adenosine . It is a conjugate acid of succinyladenosine anion . It is also related to or classified as adenosines , amino dicarboxylic acid , L-aspartic acid derivative .


The molecule <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)C)C</smiles> <smiles>O=C1O[C@@H](CC(=O)O[C@@H](CC(=O)O[C@@H](CC=2C=C(O)C=C(C2C(O[C@@H](CC(O[C@@H](CC=3C1=C(O)C=C(O)C3)C)=O)C)=O)O)C)C)C</smiles> is BK223 C. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> <smiles>O=C(N[C@@H](C)C(O)=O)CCCCCCC/C=C\CCCCCCCC</smiles> is N-Oleoyl alanine. It is a conjugate acid of N-oleoyl-L-alaninate . It is also related to or classified as N-acyl-L-amino acid .


The molecule <smiles>[Mn+4]</smiles> <smiles>[Mn+4]</smiles> is A manganese cation that is monoatomic and has a formal charge of +4.  It is also related to or classified as monoatomic tetracation  . It is also related to or classified as manganese cation .


The molecule <smiles>O=C1O[C@@H]2[C@@H](C(=O)N3[C@@]2([C@@H]1CC3)O)C(=O)[C@H]4[C@@H]5[C@](C=C([C@H]4C)C)(C[C@@H](C)CC5)C</smiles> <smiles>O=C1O[C@@H]2[C@@H](C(=O)N3[C@@]2([C@@H]1CC3)O)C(=O)[C@H]4[C@@H]5[C@](C=C([C@H]4C)C)(C[C@@H](C)CC5)C</smiles> is CJ-16,264. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , cyclic ketone .


The molecule <smiles>c1nn[nH]n1</smiles> <smiles>c1nn[nH]n1</smiles> is A tetrazole tautomer where the proton is located on the 2 position. It is also related to or classified as tetrazole  . It is also related to or classified as one-carbon compound .


The molecule <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC(C)C</smiles> <smiles>O=C(O)C(NC(CC1=CNC2=CC=CC=C12)=O)CC(C)C</smiles> is an indoleacetic acid amide conjugate obtained by formal condensation of the carboxy group of indole-3-acetic acid with the amino group of leucine. It has the role of plant metabolite . Its functional parent is indole-3-acetic acid . It is also related to or classified as leucine derivative , indoleacetic acid amide conjugate .


The molecule <smiles>O=C1/C(=C\C)/C23OC2CCNC3=C1</smiles> <smiles>O=C1/C(=C\C)/C23OC2CCNC3=C1</smiles> is Streptazone A.  It is also related to or classified as epoxide  . It is also related to or classified as piperidines .