The molecule <smiles>CC(=O)[C@@](C)(C(=O)O)O</smiles> is a 2-acetyllactic acid. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a (2S)-2-hydroxy-2-methyl-3-oxobutanoate.


The molecule <smiles>[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> <smiles>[H]C(=O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is D-erythrose 4-phosphate(2-). It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . Its functional parent is D-erythrose . It is also related to or classified as erythrose phosphate .


The molecule <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> <smiles>[C@@]1(C(N=C(N1)C2=C(C=CC=N2)C(=O)O)=O)(C(C)C)C</smiles> is A 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid that has R configuration. It is a conjugate acid of (R)-imazapyr(1-) . It is also related to or classified as 2-(4-isopropyl-4-methyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl)nicotinic acid  .


The molecule <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> <smiles>CC(=O)N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@@H]([C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)C(O)=O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O)C(O)=O</smiles> is A linear amino tetrasaccharide comprising two beta-D-GlcA-(1->3)-D-GlcNAc units connected via a beta-(1->4)-linkage. It is also related to or classified as amino tetrasaccharide .


The molecule <smiles>C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=CC=C(NC2=O)C(=O)O</smiles> is a pyrrolidinecarboxylic acid that is siolated from the poisonous mushroom Clitocybe amoenolens. It has a role as a NMDA receptor agonist, a fungal metabolite and a neurotoxin. It is a pyrrolidinecarboxylic acid, a tricarboxylic acid and a pyridone. It derives from a L-proline.


The molecule <smiles>O[C@H](CS([O-])(=O)=O)C([O-])=O</smiles> <smiles>O[C@H](CS([O-])(=O)=O)C([O-])=O</smiles> is an optically active form of (S)-3-sulfonatolactate having (S)-configuration. It has the role of human metabolite . It is also related to or classified as 3-sulfonatolactate(2-)  .


The molecule <smiles>COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=C(C=C3)OC)O)/CO2</smiles> <smiles>COC1=CC2=C(C=C1)C(=O)/C(=C/C3=CC(=C(C=C3)OC)O)/CO2</smiles> is sappanone A dimethyl ether. It is also related to or classified as organic molecular entity .


The molecule <smiles>OCC1(CC([O-])=O)CCCCC1</smiles> <smiles>OCC1(CC([O-])=O)CCCCC1</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of hexacyclonic acid, arising from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as hydroxy monocarboxylic acid anion .


The molecule <smiles>CN1C(=CC=C1/C=C/C(=O)NO)/C=C/C(=O)C2=CC(=CC=C2)F</smiles> is a hydroxamic acid that is N-methylpyrrole which is substituted at positions 2 and 5 by 3-(hydroxyamino)-3-oxoprop-1-en-1-yl and 3-(m-fluorophenyl)-3-oxoprop-1-en-1-yl groups, respectively. It is a potent and selective inhibitor of class II (IIa) histone deacetylase (HDAC II). It has a role as an EC 3.5.1.98 (histone deacetylase) inhibitor. It is a member of pyrroles, a hydroxamic acid, a member of monofluorobenzenes, an enone and an aromatic ketone.


The molecule <smiles>[H][C@@](C)(CCC(=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])CC[C@]12C</smiles> <smiles>[H][C@@](C)(CCC(=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])CC[C@]12C</smiles> is A choloyl-CoA formed by thioester linkage between chenodeoxycholic acid and coenzyme A. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is chenodeoxycholic acid . It is a conjugate acid of chenodeoxycholoyl-CoA(4-) . It is also related to or classified as choloyl-CoAs .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N(C23CN(C3)C(=O)C4=CC=C(C=C4)F)C(=O)C)CO</smiles> is LSM-40222. It is also related to or classified as benzenes , ring assembly , azetidines .


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


The molecule <smiles>C/N=[N+](/C)\[O-]</smiles> <smiles>C/N=[N+](/C)\[O-]</smiles> is A potent carcinogen and neurotoxic compound. It is particularly effective in inducing colon carcinomas. (PubChem). It is also related to or classified as organic molecular entity .


The molecule <smiles>O=C1C=C(OC)C([C@]1(CO)C)=C</smiles> <smiles>O=C1C=C(OC)C([C@]1(CO)C)=C</smiles> is (+)-nigrosporione D. It is also related to or classified as enol ether  . It is also related to or classified as enone  .


The molecule <smiles>C(CN)C(C(=O)O)N</smiles> is a diamino acid that is butyric acid in which a hydrogen at position 2 and a hydrogen at position 4 are replaced by amino groups. It is a diamino acid, a gamma-amino acid and a non-proteinogenic alpha-amino acid. It derives from a butyric acid.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@@H]([C@@H](O3)CN(C1=O)C)OC)C</smiles> is LSM-40227. 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)C3CCCCC3</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)C3CCCCC3</smiles> is N-[[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C</smiles> <smiles>[H][C@@]12[C@@H](CC[C@]3(C)C1C(C)=CC[C@@]23[H])C(C)C</smiles> is A sesquiterpene that is tricyclo[4.4.0.0(2,7)]dec-3-ene bearing an isopropyl substituent at position 8 and two methyl substituents at positions 1 and 3 (the 1S,6S,7S,8S-diastereomer). It is also related to or classified as sesquiterpene  . It is also related to or classified as bridged compound .


The molecule <smiles>O=C1C2=C(O)C=CC(=C2[C@]34O[C@H](CC[C@@]3(C1)C(=O)O)OC4)O</smiles> <smiles>O=C1C2=C(O)C=CC(=C2[C@]34O[C@H](CC[C@@]3(C1)C(=O)O)OC4)O</smiles> is (+)-cochlearol A. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CC[C@@H]1[C@@H]([C@@H]([C@H](C(=O)[C@@H](C[C@@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)O[C@H]2C[C@@H]([C@H]([C@@H](O2)C)O)O)C)O)(C)O)C)C)O)C</smiles> is a macrolide that is erythronolide B having a 2,6-dideoxy-alpha-L-arabino-hexopyranosyl (alpha-L-olivosyl) residue attached at position 3. It has a role as a metabolite. It is a glycoside, a macrolide and a monosaccharide derivative. It derives from an erythronolide B.


The molecule <smiles>C/C=C(\\C)/C(=O)O[C@@H]1CC[C@]2(CO2)[C@]3([C@H]1[C@@]([C@@H](C[C@@H]3OC(=O)C)C)(C)C[C@@H](C4=CC(=O)OC4)OC(=O)/C(=C/C)/C)COC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is an acetate ester, a butenolide, a diterpene lactone, an enoate ester and a spiro-epoxide.


The molecule <smiles>c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> <smiles>c1ccc2c3nc(nc4[nH]c(nc5nc(nc6[nH]c(n3)c3ccccc63)c3ccccc53)c3ccccc43)c2c1</smiles> is A tetrapyrrole fundamental parent that consists of four isoindole-type units, with the connecting carbon atoms in the macrocycle replaced by nitrogen. It is also related to or classified as tetrapyrrole fundamental parent , phthalocyanines .


The molecule <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCNC3=NC(=C(C(=N3)C4=CC=CC=C4)C(OC)=O)C)Cl</smiles> <smiles>C1=C(C=C2C(=C1)C(=CC=N2)NCCCNC3=NC(=C(C(=N3)C4=CC=CC=C4)C(OC)=O)C)Cl</smiles> is Methyl 2-[3-[(7-chloro-4-quinolyl)amino]propylamino]-4-methyl-6-phenyl-pyrimidine-5-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .


The molecule <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)CC4=CC=CC=C4</smiles> <smiles>C1CC=C(C1)C2=CC=C(C=C2)[C@@H]3[C@H](N[C@@H]3CO)CNC(=O)CC4=CC=CC=C4</smiles> is N-[[(2S,3R,4S)-3-[4-(1-cyclopentenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-phenylacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC1=C(N=C(C(=N1)C)C)C</smiles> is a member of the class of pyrazines that is pyrazine in which all four hydrogens have been replaced by methyl groups. An alkaloid extracted from Chuanxiong (Ligusticum wallichii). It has a role as an antineoplastic agent, an apoptosis inhibitor, a neuroprotective agent, a vasodilator agent, a platelet aggregation inhibitor and a bacterial metabolite. It is a member of pyrazines and an alkaloid.


The molecule <smiles>[O-]C([C@H](CC)C)=O</smiles> <smiles>[O-]C([C@H](CC)C)=O</smiles> is A branched-chain saturated fatty acid anion resulting from the deprotonation of the carboxy group of (S)-2-methylbutanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion  .  It is also related to or classified as 2-methyl fatty acid anion  . It is also related to or classified as branched-chain saturated fatty acid anion .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. 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)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-(3-chlorophenyl)-3-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Oc1ccccc1C(=O)Oc1ccccc1</smiles> <smiles>Oc1ccccc1C(=O)Oc1ccccc1</smiles> is A benzoate ester that is the phenyl ester of salicylic acid. Also known as salol, it can be formed by heating salicylic acid with phenol and is used in the manufacture of some polymers, lacquers, adhesives, waxes and polishes. It has the role of ultraviolet filter . Its functional parent is salicylic acid .  It is also related to or classified as phenols  . It is also related to or classified as salicylates , benzoate ester .


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


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)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-[(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-(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>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)COC</smiles> is N-[(4S,7R,8S)-8-methoxy-5-(2-methoxy-1-oxoethyl)-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C(=O)O)[NH3+]</smiles> is an alpha-amino-acid cation that is the conjugate acid of alanine. It has a role as a metabolite. It is a conjugate acid of an alanine.


The molecule <smiles>CC(C1=C(C=C(C=C1)Cl)Cl)NC(=O)C(C#N)C(C)(C)C</smiles> is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 2-cyano-3,3-dimethylbutanoic acid with the amino group of 1-(2,4-dichlorophenyl)ethylamine. It is a dichlorobenzene, a monocarboxylic acid amide and a nitrile.


The molecule <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> <smiles>CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A member of the class of phenothiazines that is 10H-phenothiazine having a chloro substituent at the 2-position and a 3-(4-methylpiperazin-1-yl)propyl group at the N-10 position. It has the role of dopamine receptor D2 antagonist . It has the role of alpha-adrenergic antagonist . It has the role of dopaminergic antagonist . It has the role of cholinergic antagonist . It has the role of antiemetic . It has the role of first generation antipsychotic . It has the role of EC 3.4.21.26 (prolyl oligopeptidase) inhibitor . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenothiazines , N-methylpiperazine , N-alkylpiperazine .


The molecule <smiles>C[C@](CS(=O)(=O)C1=CC=C(C=C1)F)(C(=O)NC2=CC(=C(C=C2)C#N)C(F)(F)F)O</smiles> is a N-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(4-fluorophenyl)sulfonyl]-2-hydroxy-2-methylpropanamide that is the (R)-enantiomer of bicalutamide. It has a role as an androgen antagonist and an antineoplastic agent. It is an enantiomer of a (S)-bicalutamide.


The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)CCC3=CC=CC=C3)C</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-phenylethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]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]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> <smiles>COC1=CC=CC=C1C2=CC=C3[C@H]4[C@@H](CN3C2=O)[C@@H]([C@H](N4C(=O)C5=NC=CN=C5)C(=O)OC)CO</smiles> is (2S,3S,3aR,9bR)-3-(hydroxymethyl)-7-(2-methoxyphenyl)-6-oxo-1-[oxo(2-pyrazinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid methyl ester. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as methyl ester  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])NC(=O)CI</smiles> <smiles>CC1(C)CC(CC(C)(C)N1[O])NC(=O)CI</smiles> is A piperidinecarboxamide that is TEMPO carrying an 2-iodoacetamido group at position 4. It has the role of spin label . It has the role of radical scavenger . Its functional parent is 4-amino-TEMPO . It is also related to or classified as secondary carboxamide  . It is also related to or classified as organoiodine compound  . It is also related to or classified as aminoxyls , piperidinecarboxamide .


The molecule <smiles>C1=CC(=CC=C1CC[C@@H](CC/C=C/C2=CC=C(C=C2)O)O)O</smiles> is a diarylheptanoid that is hept-6-en-3-ol substituted by two 4-hydroxyphenyl groups at the terminal carbon atoms respectively (the R-stereoisomer). It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a member of phenols and a secondary alcohol.


The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 12-HETE arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a (5Z,8Z,10E,14Z)-12-hydroxyicosatetraenoic acid.


The molecule <smiles>O1[C@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> <smiles>O1[C@H]([C@@H](O)C2=CC3=CC(OC)=CC(=C3C(=C2C1)O)OC)C</smiles> is (3S,4S)-7,9-dimethoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC(O)C(=C)C)O</smiles> <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC(=C(O)C=C4)CC(O)C(=C)C)O</smiles> is Coumabiocin E.  It is also related to or classified as glycoside  . It is also related to or classified as coumarins .


The molecule <smiles>C1C(C(=O)NO1)N</smiles> is a member of the class of oxazolidines that is isoxazoldin-3-one which is substituted at position 4 by an amino group. It is a serine derivative, a member of oxazolidines, a primary amino compound and a hydroxamic acid ester.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(4S,7R,8S)-5-[2-(dimethylamino)-1-oxoethyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> <smiles>CC(C)=CC1C(C(=O)OCc2cccc(Oc3ccccc3)c2)C1(C)C</smiles> is phenothrin. It has the role of pyrethroid ester insecticide . Its functional parent is chrysanthemic acid . It is also related to or classified as cyclopropanecarboxylate ester .


The molecule <smiles>CC(C(C(=O)O)O)C(=O)O</smiles> is a dicarboxylic acid that is succinic acid carrying hydroxy and methyl substituents at positions 2 and 3 respectively It has a role as a human metabolite. It derives from a succinic acid. It is a conjugate acid of a 3-methylmalate(2-).


The molecule <smiles>C1C=C[C@H]([C@@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.


The molecule <smiles>CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]3[C@]4([C@H]2CCC5=CC(=O)CC[C@@]54C)O3)C</smiles> is an epoxy steroid that is pregn-4-ene-3,20-dione which has an epoxy group whose oxygen is attached to the 9alpha and 11alpha-positions. It is a 20-oxo steroid, a C21-steroid, a 3-oxo-Delta(4) steroid and an epoxy steroid. It derives from a hydride of a pregnane.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=NC=CN=C3</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(2-pyrazinyl)methyl]-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>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4CCOCC4</smiles> is 2-fluoro-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-5-(4-oxanylmethyl)-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>[O-][Mo](=O)(=O)[O-].[Na+].[Na+]</smiles> is an inorganic sodium salt having molybdate as the counterion. It has a role as a poison. It contains a molybdate.


The molecule <smiles>C1=CC(=CC=C1CP(=O)(O)O[C@H](C2=CC=C(C=C2)[N+](=O)[O-])[C@@H](CO)NC(=O)C(Cl)Cl)NC(=O)C(F)(F)F</smiles> is a C-nitro compound that is a chloramphenicol phosphonate hapten which acts as a transition state analogue for the hydrolysis of chloramphenicol esters mediated by the catalytic antibody 7C8. It has a role as a hapten. It is an organochlorine compound, a C-nitro compound and a trifluoroacetamide. It derives from a chloramphenicol.


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-[(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]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(C)([C@H](C[C@]1(C2=CC=CC=C2N(C1=O)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is an indole alkaloid that is 2,3-dihydro-1H-indole substituted by hydroxy group at position 3, a 2,3-dihydroxy-3-methylbutyl group at position 3, an oxo group at position 2 and a beta-D-glucopyranosyl group attached to the indolic nitrogen. It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a N-glycosyl compound, an indole alkaloid, a cyclic ketone, a tertiary alcohol and a secondary alcohol.


The molecule <smiles>C=1(F)C(=C(C=CC1)F)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> <smiles>C=1(F)C(=C(C=CC1)F)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> is 2-(2,6-Difluorophenyl)-3-(4,6-diphenylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .


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)CC4CC4</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)CC4CC4</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O=C1N2[C@@](O)(C(=O)N3C1=CC=4C5=C(C=CC=C5)NC4C(C=C3)(C)C)[C@@H](O)[C@@]6([C@@]27N(C=8C=CC=CC68)C(C)(C)[C@H]7C)O</smiles> <smiles>O=C1N2[C@@](O)(C(=O)N3C1=CC=4C5=C(C=CC=C5)NC4C(C=C3)(C)C)[C@@H](O)[C@@]6([C@@]27N(C=8C=CC=CC68)C(C)(C)[C@H]7C)O</smiles> is 3-desmethyl okaramine B. Its functional parent is Okaramine B . It is also related to or classified as pyrroloindole .


The molecule <smiles>CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=C(C=C4)C</smiles> <smiles>CCOC1=C(C=CC(=C1)C(C2=C(NNC2=O)C)C3=C(NNC3=O)C)OS(=O)(=O)C4=CC=C(C=C4)C</smiles> is 4-methylbenzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-ethoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester  .


The molecule <smiles>CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O</smiles> <smiles>CCC#CC(C)C1(CC=C)C(=O)NC(=O)N(C)C1=O</smiles> is A barbiturate, the structure of which is that of barbituric acid substituted at N-1 by a methyl group and at C-5 by allyl and 1-methylpent-2-ynyl groups. It has the role of intravenous anaesthetic . It has the role of drug allergen . It is a conjugate acid of methohexital(1-) . It is also related to or classified as barbiturates  . It is also related to or classified as acetylenic compound  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)[O-]</smiles> is an ultra-long-chain fatty acid anion that is the conjugate base of methoxy mycolic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a hydroxy fatty acid anion, a mycolate, a branched-chain fatty acid anion and an ultra-long-chain fatty acid anion. It is a conjugate acid of a methoxy mycolic acid.


The molecule <smiles>CC(C)[C@@H](C(=O)[O-])NC(=O)C</smiles> is a monocarboxylic acid anion that is the conjugate base of N-acetyl-L-valine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a monocarboxylic acid anion and a N-acyl-L-alpha-amino acid anion. It is a conjugate base of a N-acetyl-L-valine.


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


The molecule <smiles>C/C(=C\\COP(=O)([O-])OP(=O)([O-])[O-])/CC[C@@H]1[C@]2(CCCC([C@@H]2CC[C@@]1(C)O)(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of copal-8-ol diphosphate; major species at pH 7.3. It is a conjugate base of a copal-8-ol diphosphate.


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


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=CC4=C(C(=C3C(=C2C(=O)OC)C)O)C(=O)[C@@]5(C(=O)C=C([C@H]([C@@]5(C4=O)O)O)OC)OC)OC)OC)OC</smiles> is a member of the class of tetracenomycins that is 8-demethyltetracenomycin C in which the hydroxyl hydrogens at position 8 and 10 a are replaced by a 2,3,4-tri-O-methyl-alpha-L-rhamnosyl and methyl groups respectively. It has a role as a bacterial metabolite and an antimicrobial agent. It is an alpha-L-rhamnoside, a carboxylic ester, an enol ether, an enone, a monosaccharide derivative, a member of phenols, a tetracenomycin, a methyl ester and a tertiary alpha-hydroxy ketone. It derives from a tetracenomycin C.


The molecule <smiles>Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1</smiles> <smiles>Oc1ccc(cc1)C1(OC(=O)c2ccccc12)c1ccc(O)cc1</smiles> is phenolphthalein. Its functional parent is 2-benzofuran-1(3H)-one . It is also related to or classified as phenols  .


The molecule <smiles>CCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> <smiles>CCCCCC(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is adenosine 5'-(hexanoyl phosphate). It is also related to or classified as purine ribonucleoside 5'-monophosphate , adenosine 5'-phosphate .


The molecule <smiles>COC1CC(C)(C)N([O])C(C)(C)C1</smiles> <smiles>COC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A member of the class of aminoxyls that is TEMPO carrying a methoxy substituent at position 4. It has the role of autophagy inducer . It has the role of radical scavenger . It has the role of apoptosis inducer . Its functional parent is TEMPO . It is also related to or classified as ether  . It is also related to or classified as piperidines , aminoxyls .


The molecule <smiles>CCOC(CN1CCN(CC1)CC(C)C(=O)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups. It has a role as a mucolytic. It is a N-alkylpiperazine, an ether and an aromatic ketone. It is a conjugate base of an eprazinone(2+).


The molecule <smiles>C1=CC=C(C=C1)C(C2=CC=CC=C2)C(=O)O</smiles> is a monocarboxylic acid that is acetic acid where the methyl hydrogens have been replaced by two phenyl groups respectively. It has a role as a xenobiotic metabolite. It derives from an acetic acid.


The molecule <smiles>[H]C12CC=CC1([H])C1=C(NC2C2=CC3=C(OCO3)C=C2Br)C=CC=C1</smiles> <smiles>[H]C12CC=CC1([H])C1=C(NC2C2=CC3=C(OCO3)C=C2Br)C=CC=C1</smiles> is an organic heterotricyclic compound that is 3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline substituted by a 6-bromo-1,3-benzodioxol-5-yl group at position 4 (the 3aS,4R,9bR-stereoisomer). It is a high affinity and selective GPER1 receptor antagonist (Ki = 20 nM) which inhibits the anti-depressive effects of estrogen in vivo. It has the role of antineoplastic agent . It has the role of G-protein-coupled receptor antagonist .  It is also related to or classified as organobromine compound  . It is also related to or classified as benzodioxole  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]2O[C@H]([C@H]([C@H]([C@@H]2O)O)O)C)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O[C@@H]2O[C@H]([C@H]([C@H]([C@@H]2O)O)O)C)O[C@@H]3O[C@@H]([C@H](O)[C@@H]([C@H]3O)O)CO)CCCCCCCCC(OC)=O</smiles> is methyl 8-{[beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as beta-D-galactosyl-(1->4)-[alpha-L-fucosyl-(1->3)]-N-acetyl-beta-D-glucosaminide  . It is also related to or classified as glucosamine oligosaccharide .


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)/C=C/C4=CC=CC=C4)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of cinnamic acid. It derives from a coenzyme A. It is a conjugate acid of a cinnamoyl-CoA(4-).


The molecule <smiles>C(CNC(=O)C(OC)=O)(=O)OC</smiles> <smiles>C(CNC(=O)C(OC)=O)(=O)OC</smiles> is A glycine derivative that is the diester obtained by formal condensation of the carboxy groups of N-oxalylglycine with two molecules of methanol. It has the role of EC 1.14.11.29 (hypoxia-inducible factor-proline dioxygenase) inhibitor . It has the role of neuroprotective agent . Its functional parent is N-oxalylglycine . It is also related to or classified as secondary carboxamide  .  It is also related to or classified as methyl ester  . It is also related to or classified as glycine derivative .


The molecule <smiles>O=C1OC(=C(C)C2=C1[C@H](O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> <smiles>O=C1OC(=C(C)C2=C1[C@H](O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C</smiles> is Aspertetranone D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C([C@@H]([C@H](C=O)OS(=O)(=O)[O-])O)C(=O)C(=O)[O-]</smiles> is an organosulfate oxoanion that is 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid in which a proton has been removed from both the carboxy and the sulfate group. It is an organosulfate oxoanion, a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a 5-dehydro-4-deoxy-2-O-sulfo-D-glucuronic acid.


The molecule <smiles>C1CN(C[C@H]1N)C2=C(C=C3C(=O)C(=CN(C3=N2)C4=C(C=C(C=C4)F)F)C(=O)O)F</smiles> is a 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (S)-enantiomer of tosufloxacin. It is a conjugate base of a (S)-tosufloxacin(1+). It is an enantiomer of a (R)-tosufloxacin.


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


The molecule <smiles>C[C@H]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-[(3S,9R,10S)-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=C(C=C1)NC(=O)C2=CC=CC=C2I</smiles> is a member of the class of benzamides, obtained by formal condensation of the carboxy group of 2-iodobenzoic acid with the amino group of aniline. An obsolete fungicide once used mainly to control rust diseases. It has a role as an EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor and an antifungal agrochemical. It is a member of benzamides, an anilide, an organoiodine compound and a benzanilide fungicide.


The molecule <smiles>O=C1OCC2=CC3=C(C=C4OCOC4=C3)C(=C12)C1=CC2=C(OCO2)C=C1</smiles> <smiles>O=C1OCC2=CC3=C(C=C4OCOC4=C3)C(=C12)C1=CC2=C(OCO2)C=C1</smiles> is A furonaphthodioxole that is furo[3',4':6,7]naphtho[2,3-d][1,3]dioxol-6(8H)-one substituted by a 1,3-benzodioxol-5-yl group at position 5. It is a naturally occurring lignan extracted from Taiwania cryptomerioides and found to be a potential inhibitor of COX2 expression. It has the role of antineoplastic agent . It has the role of platelet aggregation inhibitor . It has the role of plant metabolite . It is also related to or classified as lignan  .  It is also related to or classified as furonaphthodioxole  . It is also related to or classified as benzodioxoles .


The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)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)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(4R,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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC/C(=N\\OC/C=C/Cl)/C1=C(CC(CC1=O)CC(C)SCC)O</smiles> is an oxime O-ether resulting from the formal conversion ot the acyclic keto group of 5-[2-(ethylsulfanyl)propyl]-3-hydroxy-2-propionylcyclohex-2-en-1-one to the corresponding oxime with subsequent O-alkylation of the oxime by an (E)-3-chloroallyl group. It is used as a selective postemergence herbicide for the control of annual and perennial grasses in numerous crops, including alfalfa, celery, clover, conifers, cotton, cranberries, garlic, onions, ornamentals, peanuts, soybeans, strawberries, sugarbeet, sunflowers, and vegetables; the (-)-enantiomer has been reported to be more active than the (+)-enantiomer. It has a role as a herbicide and an EC 6.4.1.2 (acetyl-CoA carboxylase) inhibitor. It is an organic sulfide, a cyclic ketone, an organochlorine compound, an oxime O-ether, a beta-diketone and an enol.


The molecule <smiles>CCC(=O)C(=O)C</smiles> is an alpha-diketone that is pentane substituted at the 2- and 3-positions by oxo groups. It has a role as a flavouring agent. It is an alpha-diketone and a methyl ketone. It derives from a hydride of a pentane.


The molecule <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)NCCC(=O)O)\C)C=C2)C</smiles> <smiles>S([C@]1(N(C(=O)[C@@H](SC)N(C1=O)C)C)CC2=CC=C(OC/C=C(/C(=O)NCCC(=O)O)\C)C=C2)C</smiles> is Bilain C. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>O=C(O)[C@@]1(O)C2(OC(CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCC/C=C/C4=CC=CC=C4)O)C(=O)O</smiles> <smiles>O=C(O)[C@@]1(O)C2(OC(CCCC(OC(=O)C)C(C/C=C/C3=CC=CC=C3)C)(O[C@@H]1C(=O)O)[C@@H]([C@H]2OC(=O)CCCCCC/C=C/C4=CC=CC=C4)O)C(=O)O</smiles> is Zaragozic acid F-10863A. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)NC(=O)C)O[C@@H]3[C@H]([C@H]([C@H](OC3O)CO)O)O)CO)CO)O)O</smiles> is an amino trisaccharide consisting of two 2-acetamido-2-deoxy-beta-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->4) and (1->2) glycosidic linkages. It is an amino trisaccharide and a member of acetamides.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC4=CC=CC=C4S3)C(=O)N(C[C@@H]1OC)C)C)CC5=CN=CC=C5</smiles> is N-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-1,3-benzothiazole-2-carboxamide. 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)F)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> <smiles>C1=CC(=CC(=C1)F)C(=O)N[C@H]2C=C[C@@H](O[C@H]2CO)CC(=O)NC3=NC=CS3</smiles> is 3-fluoro-N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-oxo-2-(2-thiazolylamino)ethyl]-3,6-dihydro-2H-pyran-3-yl]benzamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


The molecule <smiles>O=C1C2=C(OC(=C1)C3(OC3C=CC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> <smiles>O=C1C2=C(OC(=C1)C3(OC3C=CC)C)C4=C(O)C5=C(C(OC(=O)C)CCC5=O)C=C4C=C2CC(=O)O</smiles> is Kapurimycin A3. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCNS(=O)(=O)C1=CC=CC=C1</smiles> is a sulfonamide that is benzenesulfonamide substituted by a butyl group at the nitrogen atom. It has been isolated from the plant Prunus africana and has been shown to exhibit antiandrogenic activity. It has a role as a neurotoxin and a plant metabolite.


The molecule <smiles>C1=C(C=[N+](C=C1C(=O)S)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)S</smiles> is a pyridine nucleotide having pyridinium-3,5-bisthiocarboxylic acid as the nucleobase. It is a nucleoside 5'-monophosphate, a pyridine nucleotide and a monothiocarboxylic acid. It derives from a nicotinic acid D-ribonucleotide. It is a conjugate acid of a pyridinium-3,5-bisthiocarboxylate mononucleotide(3-).


The molecule <smiles>CN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> <smiles>CN(C[C@@H]1[C@@H]([C@H](N1C(=O)COC)CO)C2=CC=CC=C2)C(=O)C3=CC=NC=C3</smiles> is N-[[(2S,3S,4S)-4-(hydroxymethyl)-1-(2-methoxy-1-oxoethyl)-3-phenyl-2-azetidinyl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=C(C(=NC2=O)N)I)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O</smiles> is a 2'-deoxycytidine phosphate that is 2'-deoxycytidine-5'-triphosphate in which the hydrogen at position 5 on the cytosine ring is replaced by iodine. It is a 2'-deoxycytidine phosphate and an organoiodine compound. It derives from a dCTP.


The molecule <smiles>O1[C@@](CC2=CC=C(O)C(=C2)CC=C(C)C)(C(=C(O)C1=O)C3=CC=C(O)C=C3)C(OC)=O</smiles> <smiles>O1[C@@](CC2=CC=C(O)C(=C2)CC=C(C)C)(C(=C(O)C1=O)C3=CC=C(O)C=C3)C(OC)=O</smiles> is the prenylated form of butyrolactone II; major microspecies at pH 7.3. It is also related to or classified as butenolide  .


The molecule <smiles>C/C(=C\\1/C(=O)C[C@@H]2[C@@]1(CC[C@@H]3[C@@]2(CC[C@H]([C@]3(C)C(=O)[O-])OC(=O)C)C)C)/C=C/C=C(\\C)/C(/C=C/C(C)(C)O)OC.[Na+]</smiles> is an organic sodium salt that is the monosodium salt of globostellatic acid B. Isolated from the marine sponge Stelletta globostellata, it exhibits cytotoxicity against P-388 murine leukemia cells. It has a role as a metabolite and an antineoplastic agent. It contains a globostellatate B(1-).


The molecule <smiles>C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)Cl)CCl</smiles> is a member of pyrrolidines, a member of (trifluoromethyl)benzenes and an organochlorine compound. It has a role as a carotenoid biosynthesis inhibitor, an agrochemical and a herbicide.


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC4=C(C=C3)OCO4)C(=O)N(C[C@H]1OC)C)C)CC5CC5</smiles> is N-[(4S,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]-1,3-benzodioxole-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1</smiles> <smiles>CCCCOc1ccc(cc1)C(=O)CCN1CCCCC1</smiles> is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has the role of topical anaesthetic . It is also related to or classified as piperidines , aromatic ketone .


The molecule <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)O)C)C</smiles> <smiles>O=C1C2=C(OC(=C1)/C=C/C=C/C)O[C@@]3(CC[C@@H]4[C@@]([C@H]3C2)(CCC(C4(C)C)O)C)C</smiles> is Hebetaeltin G. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCCC3</smiles> is N-[(5R,6S,9R)-8-[cyclopentyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-methoxyacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4</smiles> <smiles>CCCNC(=O)N1CC2(C1)[C@@H]([C@H](N2CC3=CC(=CC=C3)Cl)CO)C4=CC=CC=C4</smiles> is (2S,3R)-1-[(3-chlorophenyl)methyl]-2-(hydroxymethyl)-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-6-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CC(=O)CCCCCCCCCCCCC</smiles> is a beta-diketone that is hentriacontane in which the hydrogens at position 14 and 16 are replaced by oxo groups. It derives from a hydride of a hentriacontane.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)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)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9S,10R)-12-[(2S)-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]benzenesulfonamide. 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)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)NC=CC(=O)C4=CN=CC=C4</smiles> <smiles>C1=CC=C2C(=C1)N=CC(=N2)NS(=O)(=O)C3=CC=C(C=C3)NC=CC(=O)C4=CN=CC=C4</smiles> is 4-[[3-oxo-3-(3-pyridinyl)prop-1-enyl]amino]-N-(2-quinoxalinyl)benzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>O=C(O)C=1C(O)=C(Cl)C=C(Br)C1O</smiles> <smiles>O=C(O)C=1C(O)=C(Cl)C=C(Br)C1O</smiles> is 3-bromo-5-chloro-2,6-dihydroxybenzoic acid*. Its functional parent is salicylic acid . It is also related to or classified as hydroxybenzoic acid .


The molecule <smiles>CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1</smiles> <smiles>CC(=O)NC1CC(C)(C)N([O])C(C)(C)C1</smiles> is A piperidinecarboxamide that is TEMPO carrying an acetamido group at position 4. It has the role of radical scavenger . It has the role of radiation protective agent . Its functional parent is 4-amino-TEMPO . It is also related to or classified as secondary carboxamide  . It is also related to or classified as aminoxyls , piperidinecarboxamide .


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-[(3S,9R,10R)-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]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-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(=O)[O-])N(CC(=O)[O-])CC(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three hydroxy groups of nitrilotriacetic acid. It is a NTA and a tricarboxylic acid trianion. It is a conjugate base of a nitrilotriacetate(2-).


The molecule <smiles>C[C@H]\\1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2(C(=O)CCC(=O)C(=O)/C(=C1)/C)C(=O)N[C@H]3CC4=CNC5=CC=CC=C54)C)CO</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.


The molecule <smiles>O=C1OC(=CC2=C1C(=C(C3=CC(O)=C(O)C=C3)O2)C(=O)C)/C=C/C4=CC(OC)=C(O)C=C4</smiles> <smiles>O=C1OC(=CC2=C1C(=C(C3=CC(O)=C(O)C=C3)O2)C(=O)C)/C=C/C4=CC(OC)=C(O)C=C4</smiles> is Methylinoscavin C. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3R,9S,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. 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=C/C(=O)O)O)[O-]</smiles> is the conjugate base of trans-caffeic acid; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a trans-caffeic acid.


The molecule <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C</smiles> <smiles>C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@@H]4[C@H]3CC[C@]12C</smiles> is Normethandrolone. It has the role of estrogen . It is also related to or classified as steroid  .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CC=NC=C3</smiles> is 2-methoxy-N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-[oxo(pyridin-4-yl)methyl]-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>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)[O-])O)O)O</smiles> is anionic form of chondroitin D-glucuronate arising from deprotonation of the carboxylic acid groups of the repeating units; major species at pH 7.3. It is a conjugate base of a chondroitin D-glucuronate.


The molecule <smiles>C1(=NC(=NC(=N1)N)N)N.C1(=O)NC(=O)NC(=O)N1</smiles> is a crystalline complex formed from a 1:1 mixture of melamine and cyanuric (isocyanuric) acid, held together by an extensive two-dimensional network of hydrogen bonds between the two compounds. It contains a melamine and an isocyanuric acid.


The molecule <smiles>O=C(O)[C@@H](N)CCO[C@H](C#N)C1=CC(OC)=C(O)C(=C1)O</smiles> <smiles>O=C(O)[C@@H](N)CCO[C@H](C#N)C1=CC(OC)=C(O)C(=C1)O</smiles> is Aleurodisconitrile. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> <smiles>CN1C[C@@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@H](CC1=O)C4=CC=CC=C4)C)OC</smiles> is LSM-40237. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@]12[C@]3(C[C@@H]4[C@]3([C@H](O1)CC4=O)COC(=O)C5=CC=CC=C5)O[C@H]6[C@H](O2)[C@H]([C@@H]([C@H](O6)CO)O)O</smiles> is an organic heteropentacyclic compound with formula C23H26O10, isolated from several species of Paeoniae. It has a role as a plant metabolite. It is a benzoate ester, an organic heteropentacyclic compound, a cyclic ketal, a cyclic ketone and a bridged 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)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC</smiles> is 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]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> <smiles>CNS(=O)(=O)Cc1ccc2[nH]cc(CCN(C)C)c2c1</smiles> is A sulfonamide that consists of N,N-dimethyltryptamine bearing an additional (N-methylsulfamoyl)methyl substituent at position 5. Selective agonist for a vascular 5-HT1 receptor subtype (probably a member of the 5-HT1D family). Used (in the form of its succinate salt) for the acute treatment of migraine with or without aura in adults. It has the role of serotonergic agonist . It has the role of vasoconstrictor agent . Its functional parent is N,N-dimethyltryptamine .  It is also related to or classified as sulfonamide  . It is also related to or classified as tryptamines .


The molecule <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> <smiles>OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is A phenothiazine derivative in which the phenothiazine tricycle carries a chloro substituent at the 2-position and a 3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl group at N-10. It has the role of phenothiazine antipsychotic drug . It has the role of dopaminergic antagonist . It has the role of antiemetic . It is also related to or classified as organochlorine compound  . It is also related to or classified as phenothiazines , N-(2-hydroxyethyl)piperazine , N-alkylpiperazine .


The molecule <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> <smiles>CC(\C=C\C=C(C)\C=C\[C@H]1C(C)=C[C@H](O)CC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C</smiles> is A carotenol, the structure of which is (6'R)-beta,epsilon-carotene hydroxy-substituted at C-3' with R-stereochemistry. It is also related to or classified as carotenol .


The molecule <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O</smiles> <smiles>[Na+].[H][C@]12SCC(CSc3nnnn3C)=C(N1C(=O)[C@]2(NC(=O)CSCC#N)OC)C([O-])=O</smiles> is an organic sodium salt that is the sodium salt of cefmetazole. It has the role of antimicrobial agent . It is also related to or classified as organic sodium salt .


The molecule <smiles>C1=CC(=CC=C1[C@H](C(=O)[O-])[NH3+])O</smiles> is a D-alpha-amino acid zwitterion that is D-4-hydroxyphenylglycine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It has a role as a bacterial metabolite. It is a tautomer of a D-4-hydroxyphenylglycine.


The molecule <smiles>CCC(CC(=O)O[C@H](CC(=O)[O-])C[N+](C)(C)C)O</smiles> is an O-acyl-L-carnitine in which the acyl group is specified as 3-hydroxyvaleryl. It has a role as a human metabolite. It derives from a 3-hydroxypentanoic acid.


The molecule <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C</smiles> <smiles>[H][C@@]12CCC(C)=C[C@@]1([H])c1c(O)cc(CCCCC)cc1OC2(C)C</smiles> is A diterpenoid that is 6a,7,8,10a-tetrahydro-6H-benzo[c]chromene substituted at position 1 by a hydroxy group, positions 6, 6 and 9 by methyl groups and at position 3 by a pentyl group. The principal psychoactive constituent of the cannabis plant, it is used for treatment of anorexia associated with AIDS as well as nausea and vomiting associated with cancer chemotherapy. It has the role of metabolite . It has the role of non-narcotic analgesic . It has the role of hallucinogen . It has the role of epitope . It has the role of cannabinoid receptor agonist . It is also related to or classified as diterpenoid  . It is also related to or classified as polyketide  . It is also related to or classified as benzochromene , phytocannabinoid .


The molecule <smiles>Nc1ccc(cc1)\N=N\c1ccccc1</smiles> <smiles>Nc1ccc(cc1)\N=N\c1ccccc1</smiles> is azobenzene substituted at one of the 4-positions by an amino group. It has a role as a dye and an allergen. It has the role of dye . It has the role of allergen . Its functional parent is azobenzene . It is also related to or classified as azobenzenes  . It is also related to or classified as primary arylamine  .


The molecule <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> <smiles>O[C@H]1[C@H](OP(O)(O)=O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@@H]1OP(O)(O)=O</smiles> is 1D-myo-inositol 1,2,3,5,6-pentakisphosphate. Its functional parent is myo-inositol . It is a conjugate acid of 1D-myo-inositol 1,2,3,5,6-pentakisphosphate(10-) . It is also related to or classified as myo-inositol pentakisphosphate .


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10S)-9-[(dimethylamino)methyl]-12-[(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>C=CCC(C/C(=N\\OS(=O)(=O)[O-])/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O</smiles> is a glucosinolate that is glucobrassicanapin which has been hydroxylated at the 3-position of the hex-5-enimidoyl chain. It derives from a glucobrassicanapin(1-). It is a conjugate base of a gluconapoleiferin.


The molecule <smiles>[197Au]</smiles> <smiles>[197Au]</smiles> is the stable isotope of gold with relative atomic mass 196.966552, 100 atom percent natural abundance and nuclear spin 3/2. It is also related to or classified as gold(0)  .


The molecule <smiles>C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> <smiles>C[C@@H](CN1C=CC2=CC(=C(C=C21)Cl)F)N</smiles> is A 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine that has S configuration. A selective agonist for both the 5-hydroxytryptamine 2B (5-HT2B) and 5-hydroxytryptamine 2C (5-HT2C)serotonin receptor subtypes, commonly used as fumarate salt. It has the role of 5-hydroxytryptamine 2B receptor agonist . It has the role of 5-hydroxytryptamine 2C receptor agonist . It is also related to or classified as 1-(6-chloro-5-fluoroindol-1-yl)-propan-2-amine  .


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC</smiles> is a triacyl-sn-glycerol in which the which the acyl groups at position 1 is specified as hexadecanoyl, while those at positions 2 and 3 are specified as octadecanoyl It has a role as a human blood serum metabolite.


The molecule <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC</smiles> <smiles>[H][C@@]12CCC3=CC(=O)CCC3=C1CC[C@@]1(C)[C@@]2([H])CC[C@]1(C)C(=O)CC</smiles> is A progestin consisting of 17beta-propionylestra-4,9-dien-3-one substituted at position 17 by a methyl group. It has the role of antineoplastic agent . It has the role of progestin . It has the role of progesterone receptor agonist .  It is also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as 20-oxo steroid .


The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@@H]1C)C)OC)C</smiles> is 1-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]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,10S)-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@@](C[C@@H](O1)O[C@H]2[C@H]3C(=O)N[C@@H](C4=C(C(=CC(=C4)O)O)C5=C(C=CC(=C5)[C@H](C(=O)N3)NC(=O)[C@H]6C7=CC(=C(C(=C7)OC8=C(C=C2C=C8)Cl)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC1=C(C=C(C=C1)[C@H]([C@H](C(=O)N[C@H](C(=O)N6)CC(=O)N)NC(=O)[C@@H](CC(C)C)[NH2+]C)O)Cl)O)C(=O)[O-])(C)[NH3+])O</smiles> is an organic cation obtained by deprotonation of the carboxy groups and protonation of the two free amino groups of chloroorienticin B. It is an organic cation and an ammonium ion derivative. It is a conjugate acid of a chloroorienticin B.


The molecule <smiles>C1=CC=C(C(=C1)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)O</smiles> is a glycoside phosphate that is salicin bearing an O-phospho group at position 6. It derives from a salicin. It is a conjugate acid of a salicin-6-phosphate(2-).


The molecule <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12</smiles> <smiles>CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@@H]12</smiles> is A carboxylic ester that is pravastatin that is lacking the allylic hydroxy group. A hydroxymethylglutaryl-CoA reductase inhibitor (statin) isolated from Penicillium citrinum and from Penicillium brevicompactum, its clinical use as a lipid-regulating drug ceased following reports of toxicity in animals. It has the role of antifungal agent . It has the role of apoptosis inducer . It has the role of fungal metabolite . It has the role of Penicillium metabolite . It has the role of EC 3.4.24.83 (anthrax lethal factor endopeptidase) inhibitor .  It is also related to or classified as polyketide  .   It is also related to or classified as carboxylic ester  . It is also related to or classified as hexahydronaphthalenes , 2-pyranones , statin (naturally occurring) .


The molecule <smiles>CCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)OC(=O)CCC</smiles> is a 1-phosphatidyl-1D-myo-inositol in which the two phosphatidyl acyl groups are specified as butanoyl. It is a 1-phosphatidyl-1D-myo-inositol and a butyrate ester. It derives from a butyric acid. It is a conjugate acid of a 1,2-dibutyryl-sn-glycero-3-phospho-(1'D-myo-inositol)(1-).


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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> <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]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O</smiles> is (2S)-7-[[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyl-2-oxanyl]oxy]-2-oxanyl]oxy]-5-hydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1</smiles> <smiles>CC(C)(C)OC(=O)NNC(=S)NC1CCCCC1</smiles> is N-[[(cyclohexylamino)-sulfanylidenemethyl]amino]carbamic acid tert-butyl ester. Its functional parent is carbazic acid . It is also related to or classified as carboxylic ester  .


The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)(O)[O-])O)O)N</smiles> is an organophosphate oxoanion obtained by deprotonation of two of the three diphosphate OH groups of adenosine 5'-diphosphate. It is a conjugate base of an ADP. It is a conjugate acid of an ADP(3-).


The molecule <smiles>CC(CCN=C(N)N)C(=O)C(=O)O</smiles> is a 2-oxo monocarboxylic acid that is 2-oxopentanoic acid in which C-3 is methyl-substituted and C-5 is substituted by a carbamimidamido group. It contains a guanidino group. It derives from a valeric acid. It is a tautomer of a 5-guanidino-3-methyl-2-oxopentanoic acid zwitterion.


The molecule <smiles>O=C1C(OC)=C(O)C=2C(O)=C3C(C)(C)[C@@H](OC3=C4C2C1=C(O)C=C4C)C</smiles> <smiles>O=C1C(OC)=C(O)C=2C(O)=C3C(C)(C)[C@@H](OC3=C4C2C1=C(O)C=C4C)C</smiles> is Erabulenol A. It is also related to or classified as ortho- and peri-fused tricyclic hydrocarbon .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3R,9R,10R)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-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]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)CNC</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> <smiles>NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> is an ADP-D-ribose with alpha configuration at the anomeric centre. It is also related to or classified as ADP-D-ribose  .


The molecule <smiles>CC(=CCC1=CC2=C(C(=C1O)CC=C(C)C)O[C@@H]([C@H](C2=O)O)C3=CC=C(C=C3)O)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4' and prenyl groups at positions 6 and 8. Isolated from the roots of Lespedeza floribunda, it acts as a melanin synthesis inhibitor. It has a role as a metabolite and a melanin synthesis inhibitor. It is a member of dihydroflavonols, a trihydroxyflavanone, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.


The molecule <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> <smiles>S1S[C@@H](C2=C(O)C(OC)=C(OC)C=C2)[C@@H]3C(N4[C@]1(C(=O)N3C)C[C@]5(O)[C@H](O)C=C[C@H]([C@@H]5O4)O)=O</smiles> is Adametizine B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> <smiles>CCCNC(=O)N1[C@H]([C@@H]([C@@H]1C#N)C2=CC=C(C=C2)C3=CCCCC3)CO</smiles> is (2R,3R,4R)-2-cyano-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-N-propyl-1-azetidinecarboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


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]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)C)O[C@@H]5[C@H]([C@@H]([C@H](O[C@H]5O[C@@H]6[C@@H]([C@H]([C@H](O[C@@H]6C(=O)N)O[C@@H]7[C@@H]([C@H]([C@H](O[C@@H]7C(=O)N)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)C)O[C@@H]9[C@H]([C@@H]([C@H](O[C@H]9O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@@H]([C@H]([C@H](O[C@@H]1C(=O)N)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)C)O[C@@H]1[C@H](O[C@H]([C@H]([C@H]1O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)N)O[C@@H]1[C@H](O[C@@H]([C@H]([C@H]1O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@@H](C[C@@](O[C@@H]1[C@@H](CO)O)(C(=O)O)O)O)CO)CO)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)C)NC=O)O)NC(=O)C)NC(=O)C)O)NC(=O)C)O)O)O)NC=O</smiles> is an amino oligosaccharide that is a branched tetradecasaccharide derivative comprised of a mannose residue to which is linked an N-acetylgalactosaminyl residue at O-2, a glucosyl residue at O-3 and a beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->2)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc-(1->2)-beta-D-QuiN4Fm-(1->4)-alpha-D-GalNAcAN-(1->4)-alpha-D-GalNAcAN-(1->3)-beta-D-QuiNAc dodecasaccharide chain at O-4, all linked to an [alpha-D-Glc-(1->2)]-alpha-D-Man-(1->5)-alpha-Kdo branched trisaccharide unit. It is an amino oligosaccharide and a galactosamine oligosaccharide.


The molecule <smiles>C(C(=O)O)N=C(N)N</smiles> is the N-amidino derivative of glycine. It has a role as a human metabolite, a mouse metabolite, a nutraceutical, a rat metabolite and a bacterial metabolite. It is a conjugate acid of a guanidinoacetate. It is a tautomer of a guanidinoacetic acid zwitterion.


The molecule <smiles>O=C/1N[C@]2(OC3=C4C(C(=O)C5=C(C4=C2)C=C(O)C=C5O)=C(O)C=C3C)C(=O)N\C1=C/C=6C7=C(C(=CC(=C7)CC=C(C)C)CC=C(C)C)NC6C(C=C)(C)C</smiles> <smiles>O=C/1N[C@]2(OC3=C4C(C(=O)C5=C(C4=C2)C=C(O)C=C5O)=C(O)C=C3C)C(=O)N\C1=C/C=6C7=C(C(=CC(=C7)CC=C(C)C)CC=C(C)C)NC6C(C=C)(C)C</smiles> is (+)-(R)-variecolortide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CCCNC(=O)N1C[C@H]2[C@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7R,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-2-oxo-N-propyl-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)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-[(3S,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]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O</smiles> is a brassinosteroid, a 2alpha-hydroxy steroid, a 3alpha-hydroxy steroid, a 22-hydroxy steroid, a 23-hydroxy steroid and a 6-oxo steroid. It has a role as a plant growth stimulator.


The molecule <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)CCCCCCCCC(OC)=O</smiles> <smiles>O([C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1NC(=O)C)O)O[C@@H]2O[C@@H]([C@H](O)[C@@H]([C@H]2O)O)CO)CCCCCCCCC(OC)=O</smiles> is methyl-8-{[beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminyl]oxy}nonanoate. It is also related to or classified as beta-D-galactosyl-(1->4)-N-acetyl-beta-D-glucosaminide  . It is also related to or classified as glucosamine oligosaccharide , lactosamines .


The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=N5)C(=O)O)CO</smiles> <smiles>C1[C@@H]2[C@H]([C@@H](N([C@@H]2C3=CC=C(C(=O)N31)C4=CC(=CC=C4)F)C(=O)C5=CC=CC=N5)C(=O)O)CO</smiles> is (2R,3R,3aS,9bS)-7-(3-fluorophenyl)-3-(hydroxymethyl)-6-oxo-1-[oxo(2-pyridinyl)methyl]-3,3a,4,9b-tetrahydro-2H-pyrrolo[2,3-a]indolizine-2-carboxylic acid. It is also related to or classified as tertiary carboxamide  . It is also related to or classified as organic heterotricyclic compound .


The molecule <smiles>COP(=O)([O-])[O-]</smiles> is dianion of methyl phosphate arising from deprotonation of both OH groups of the phosphate. It has a role as a phosphoantigen and an epitope. It is a conjugate base of a methyl dihydrogen phosphate.


The molecule <smiles>CC1=C(NC(=O)NC1=O)C[C@@]2([C@@H](NC(=O)NC2=O)CO)C</smiles> is a pyrimidone that is thymine which is substituted at position 6 by a [(4R,5R)-4-(hydroxymethyl)thymin-5-yl]methyl group. It is a pyrimidone and a primary alcohol. It derives from a thymine.


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,9R,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-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>CN1C(=O)[C@@]2(C3=C(C4=C(C5=C(N4[C@@]2(C1=O)O)C=CC(=C5)Cl)OC)NC6=C3C=C(C=C6)Cl)O</smiles> is 8a,13-dihydrobenzo[2,3]pyrrolo[3',4':5,6]indolizino[8,7-b]indole-6,8(5aH,7H)-dione which is substituted by chlorines at positions 2 and 10, hydroxy groups at positions 5a and 8a, a methoxy group at position 14, and a methyl group at position 7 (the 5aR,8aS diastereoisomer). It has been isolated from the culture broth of Streptomyces uncialis. It is a cladoniamide, an organic heterohexacyclic compound, an organochlorine compound, a dicarboximide, a tertiary alcohol and a diol.


The molecule <smiles>C=1(Cl)C(=C(C=CC1)Cl)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> <smiles>C=1(Cl)C(=C(C=CC1)Cl)C2SCC(N2C=3N=C(C=C(C4=CC=CC=C4)N3)C5=CC=CC=C5)=O</smiles> is 2-(2,6-Dichlorophenyl)-3-(4,6-diphenylpyrimidin-2-yl)thiazolidin-4-one. It has the role of anticoronaviral agent . It is also related to or classified as pyrimidines .


The molecule <smiles>C1=CC(=CC=C1C=CC(=O)NC(=S)NNC(=O)C2=NC=CN=C2)F</smiles> <smiles>C1=CC(=CC=C1C=CC(=O)NC(=S)NNC(=O)C2=NC=CN=C2)F</smiles> is 3-(4-fluorophenyl)-N-[[[oxo(2-pyrazinyl)methyl]hydrazo]-sulfanylidenemethyl]-2-propenamide. Its functional parent is cinnamic acid . It is also related to or classified as olefinic compound .


The molecule <smiles>C1CCc2nnnn2CC1</smiles> <smiles>C1CCc2nnnn2CC1</smiles> is an organic heterobicyclic compound that is 1H-tetrazole in which the hydrogens at positions 1 and 5 are replaced by a pentane-1,5-diyl group. A central and respiratory stimulant, it was formerly used for the treatment of cough and other respiratory tract disorders, cardiovascular disorders including hypotension, and pruritis. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic 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)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,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-methylmethanesulfonamide. 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)CCCN(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)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9R,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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1CC1(C(=O)[O-])N</smiles> is an alpha-amino-acid anion resulting from the deprotonation of the carboxy group of 1-aminocyclopropanecarboxylic acid. It derives from a cyclopropanecarboxylate. It is a conjugate base of a 1-aminocyclopropanecarboxylic acid and a 1-aminocyclopropanecarboxylic acid zwitterion.


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@@H]5[C@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@@H]9[C@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)NC(=O)C</smiles> is a dodecasaccharide comprising two branched hexasaccharide units joined via a beta-(1->2) linkage. Part of the lipopolysaccharide obtained from Salmonella serogroup C1. It has a role as an antigen.


The molecule <smiles>[129Xe]</smiles> <smiles>[129Xe]</smiles> is the stable isotope of xenon with relative atomic mass 128.904780, 26.4 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as xenon(0)  . It is also related to or classified as xenon atom  .


The molecule <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> <smiles>O=C(O)C(CC(=O)OC(C(OC(=O)CC(C(=O)O)CC(=O)O)CC(CC(O)CCCCC(O)CC(O)C([N+]1=CC(O)=CC=C1)C)C)C(CCCC)C)CC(=O)O</smiles> is Fumonisin FP1. Its functional parent is pentacarboxylic acid . It is also related to or classified as organooxygen compound .


The molecule <smiles>CC(C)C\C=C(/C)[C@H](O)[C@H](C)\C=C\C=C/[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1</smiles> <smiles>CC(C)C\C=C(/C)[C@H](O)[C@H](C)\C=C\C=C/[C@@H](O)CC1=C(C)C(=O)C(C)(O)O1</smiles> is A polyketide that is 2,3-dihydrofuran substituted by hydroxy, methyl, oxo, methyl and (2S,3Z,5E,7R,8R,9E)-2,8-dihydroxy-7,9,12-trimethyltrideca-3,5,9-trien-1-yl groups at positions 2, 2, 3, 4, and 5, respectively. It is a cytotoxic natural product found in several myxobacteria species and inhibits the growth of some filamentous fungi. It has the role of toxin . It has the role of antifungal agent . It has the role of bacterial metabolite . It is also related to or classified as secondary allylic alcohol  . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as polyketide  .   It is also related to or classified as lactol  . It is also related to or classified as secondary alcohol  . It is also related to or classified as oxolanes , triol .


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]3O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a trisaccharide consisting of 2 alpha-D-glucopyranose residues and a D-galactopyranose residue joined in sequence by (1->2) and (1->3) residues. It derives from an alpha-D-Glcp-(1->2)-alpha-D-Glcp.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-(3-fluorophenyl)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](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OC[C@@H]3[C@@H](CC[C@@H](O3)CCN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-13578. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@H](CCC=C(C)C)c1ccc(C)cc1</smiles> <smiles>C[C@H](CCC=C(C)C)c1ccc(C)cc1</smiles> is an alpha-curcumene that has R configuration at the chiral centre. It has the role of metabolite . It is also related to or classified as alpha-curcumene  .


The molecule <smiles>CCCC#CCC(CC)O</smiles> is an acetylenic compound that is 5-nonyne carrying a hydroxy substituent at position 3. It is a secondary alcohol and an acetylenic compound.


The molecule <smiles>C[C@H]1CC[C@@]2([C@@]3([C@H]1C[C@H](C2(C)C)CC3)C)O</smiles> is a carbotricyclic compound and sesquiterpenoid tertiary alcohol that is tricyclo[5.3.1.0(3,8)]undecan-3-ol which is substituted at positions 2, 2, 6 and 8 by methyl groups (the 1R,3R,6S,7S,8S-diastereoisomer). It is a tertiary alcohol, a sesquiterpenoid and a carbotricyclic compound.


The molecule <smiles>OC(=O)C1CCC=N1</smiles> <smiles>OC(=O)C1CCC=N1</smiles> is A 1-pyrrolinecarboxylic acid that is 1-pyrroline in which one of the hydrogens at position 5 is replaced by a carboxy group. It is a conjugate acid of 1-pyrroline-5-carboxylate . It is also related to or classified as 1-pyrrolinecarboxylic acid .


The molecule <smiles>ClC1=C(OC)C(O)=C(O)C(=C1C)OC</smiles> <smiles>ClC1=C(OC)C(O)=C(O)C(=C1C)OC</smiles> is Alcalinaphenol B. It is also related to or classified as phenols  . It is also related to or classified as methoxybenzenes .


The molecule <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> <smiles>C[C@@H]1CN(C(=O)C2=CC=CC(=C2OC[C@H]3[C@@H](CC[C@H](O3)CCN(C1=O)C)OC)C#N)C</smiles> is LSM-40216. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[Mn+2]</smiles> is a divalent metal cation in which the metal is manganese. It has a role as a cofactor. It is a divalent metal cation, a manganese cation and a monoatomic dication.


The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)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)NS(=O)(=O)C)O[C@H](CCCCO1)C)[C@H](C)CO)C</smiles> is N-[(3S,9S,10R)-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]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)I)[N+](=O)[O-]</smiles> is a C-nitro compound that is nitrobenzene bearing an iodine substituent at C-3. It is a C-nitro compound and an organoiodine compound.


The molecule <smiles>C(=C(/C(=O)O)\\O)\\C(=O)O</smiles> is a dicarboxylic acid that is butenedioic acid in which the hydrogen at the 2-position is substituted by a hydroxy group. It is a dicarboxylic acid, a 2-hydroxy carboxylic acid, an enol and a C4-dicarboxylic acid. It derives from a butenedioic acid. It is a conjugate base of an enol-oxaloacetate.


The molecule <smiles>[H+].CC1=CC2=CC3=C(C=C(C(=C3)C)N)N=C2C=C1N</smiles> is the monoprotonated form of 2,7-dimethylacridine-3,6-diamine. It has a role as a fluorochrome. It is a member of aminoacridines and an acridinium ion.


The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO</smiles> <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N1C=CC(NC1=O)=NO</smiles> is A nucleoside analogue that is cytidine which carries a hydroxy group at the N(4)-positon. It has broad-spectrum antiviral activity against influenza, SARS-CoV , SARS-CoV-2 and MERS-CoV. It has the role of anticoronaviral agent . It has the role of antiviral agent . It has the role of drug metabolite . It has the role of human xenobiotic metabolite . Its functional parent is cytidine . It is also related to or classified as ketoxime  . It is also related to or classified as nucleoside analogue .


The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@H]3[C@@H]4CNCC(=O)N4[C@H]3CO</smiles> is (6R,7S,8R)-7-[4-(1-cyclohexenyl)phenyl]-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CN1CC[C@@H]([C@@H](C1)O)C2=C(C=C(C3=C2OC(=CC3=O)C4=CC=CC=C4Cl)O)O</smiles> is a synthetic dihydroxyflavone that is 5,7-dihydroxyflavone which is substituted by a 3-hydroxy-1-methylpiperidin-4-yl group at position 8 and by a chlorine at the 2' position (the (-)-3S,4R stereoisomer). A cyclin-dependent kinase 9 (CDK9) inhibitor, it has been studied for the treatment of acute myeloid leukaemia, arthritis and atherosclerotic plaque formation. It has a role as an antineoplastic agent, an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor, an antirheumatic drug and an apoptosis inducer. It is a dihydroxyflavone, a hydroxypiperidine, a member of monochlorobenzenes and a tertiary amino compound. It is a conjugate base of an alvocidib(1+).


The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=C(C=C4)F</smiles> is 1-[[(3R,9S,10S)-16-(benzenesulfonamido)-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]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)C3=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)C(=O)C3=CC=CC=C3</smiles> is 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-methylbenzamide. 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)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC(C)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(O)(O)=O</smiles> <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO[C@@H]2O[C@H](CO)[C@@H](OP(O)(O)=O)[C@H](O)[C@H]2NC(=O)C[C@H](CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)O[C@@H]1OP(O)(O)=O</smiles> is OM-174. It is also related to or classified as O-acyl carbohydrate , fatty acid derivative .


The molecule <smiles>C1C[C@H]([C@]2([C@]3([C@@H]1C)CC=C([C@]23[H])C)[H])C(C)C</smiles> <smiles>C1C[C@H]([C@]2([C@]3([C@@H]1C)CC=C([C@]23[H])C)[H])C(C)C</smiles> is A tricyclic sesquiterpene with formula C15H24, isolated from Hungarian thyme, citrus fruit, chamomile, and several other flowering plants. It has the role of volatile oil component . It has the role of plant metabolite . It has the role of human metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as carbotricyclic compound .


The molecule <smiles>CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O.Cl</smiles> is a hydrochloride salt that is the monohydrochloride of sotalol. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist and an anti-arrhythmia drug. It contains a sotalol(1+).


The molecule <smiles>C[C@H]1CN(CCN1)C2=C(C=C3C(=C2)N(C=C(C3=O)C(=O)O)C4=C(C=C(C=C4)F)F)F</smiles> is 1-(2,4-difluorophenyl)-6-fluoro-7-(3-methylpiperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid that has S configuration. It has a role as an antibacterial drug, an antiinfective agent and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is an enantiomer of a (R)-temafloxacin.


The molecule <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C</smiles> <smiles>[H][C@@]1(CC[C@@]2(O)C3=CC(=O)[C@]4([H])C[C@@H](O)[C@@H](O)C[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@H](O)CCC(C)C</smiles> is A 3beta-hydroxy steroid that is ecdysone in which the hydroxy group at position 25 is replaced by a hydrogen. Its functional parent is ecdysone . It is also related to or classified as 3beta-hydroxy steroid  .     It is also related to or classified as enone  . It is also related to or classified as 2beta-hydroxy steroid , 14alpha-hydroxy steroid , 22-hydroxy steroid , 6-oxo steroid .


The molecule <smiles>O=C/1N[C@@]2(OC3=C4C(C(=O)C5=C(C4=C2)C=C(O)C=C5O)=C(O)C=C3C)C(=O)N\C1=C/C=6C7=C(C(=CC(=C7)CC=C(C)C)CC=C(C)C)NC6C(C=C)(C)C</smiles> <smiles>O=C/1N[C@@]2(OC3=C4C(C(=O)C5=C(C4=C2)C=C(O)C=C5O)=C(O)C=C3C)C(=O)N\C1=C/C=6C7=C(C(=CC(=C7)CC=C(C)C)CC=C(C)C)NC6C(C=C)(C)C</smiles> is (-)-(S)-variecolortide D. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> <smiles>NC1=C2N=CN([C@@H]3O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]4O[C@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2=NC=N1</smiles> is an ADP-D-ribose with beta configuration at the anomeric centre. It is also related to or classified as ADP-D-ribose  .


The molecule <smiles>C[C@]12C[C@@H]3[C@]4([C@]56[C@H]1C(=O)[C@](O5)([C@@H]7C[C@@H](C8=CC=CC(=O)[C@@]8([C@H]7CC[C@]6(C(=O)O4)O)C)O)OC[C@H]2C(=O)O3)C</smiles> is a physalin with antimalarial activity isolated from Physalis angulata. It has a role as an antimalarial. It is an enone, a 6alpha-hydroxy steroid, a lactone, an organic heteroheptacyclic compound and a physalin.


The molecule <smiles>CCC(=O)N1C[C@@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)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)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,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]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-[(4R,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>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> <smiles>[H+].[H+].[H+].[H+].[O-]C(=O)\C=C/C([O-])=O.[O-]C(=O)\C=C/C([O-])=O.OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc23)CC1</smiles> is perphenazine maleate. It has the role of phenothiazine antipsychotic drug . It is also related to or classified as maleate salt .


The molecule <smiles>CC1=CC(=O)OC2=C1C=CC(=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O</smiles> is a beta-D-glucosiduronic acid having a 4-methylumbelliferyl substituent at the anomeric position. A hyaluronan synthesis inhibitor, it is anti-tumourigenic for various malignant tumours. It has a role as a chromogenic compound, an antineoplastic agent and a hyaluronan synthesis inhibitor. It is a member of coumarins, a monosaccharide derivative and a beta-D-glucosiduronic acid. It derives from a 4-methylumbelliferone. It is a conjugate acid of a 4-methylumbelliferone beta-D-glucuronide(1-).


The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)C4=C(C=CC(=C4)O)O)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2,5-dihydroxybenzoic acid. It derives from a 2,5-dihydroxybenzoic acid. It is a conjugate acid of a 2,5-dihydroxybenzoyl-CoA(4-).


The molecule <smiles>CC1(C)CC(CC(C)(C)N1[O])N1C(=O)C=CC1=O</smiles> <smiles>CC1(C)CC(CC(C)(C)N1[O])N1C(=O)C=CC1=O</smiles> is A member of the class of piperidines that is TEMPO carrying a maleimido group at position 4. It has the role of spin label . It has the role of radical scavenger . Its functional parent is TEMPO .    It is also related to or classified as dicarboximide  . It is also related to or classified as piperidines , aminoxyls , maleimides .


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-[(3R,9S,10S)-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>CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> <smiles>CS(=O)(=O)N1C[C@H]2[C@@H]([C@H](N2C(=O)C1)CO)C3=CC=C(C=C3)C#CCC4CCCC4</smiles> is (6R,7S,8S)-7-[4-(3-cyclopentylprop-1-ynyl)phenyl]-8-(hydroxymethyl)-4-methylsulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>CC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCNC(=O)CCC(=O)N(CCCCCN)O)O)O</smiles> is an acyclic desferrioxamine. It has a role as an iron chelator and a siderophore. It is a conjugate acid of a desferrioxamine B(3-).


The molecule <smiles>CCCCCCCCCCCCCCCCCC(N)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCC(N)=O</smiles> is A fatty amide of stearic acid. It has the role of metabolite . Its functional parent is octadecanoic acid . It is also related to or classified as primary fatty amide  .


The molecule <smiles>COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> <smiles>COCCNC(=O)C[C@@H]1CC[C@@H]2[C@@H](O1)COC[C@@H](CN2C(=O)C3=CC(=CC(=C3)Cl)Cl)O</smiles> is 2-[(3R,6aR,8S,10aR)-1-[(3,5-dichlorophenyl)-oxomethyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-(2-methoxyethyl)acetamide. It is also related to or classified as organohalogen compound  . It is also related to or classified as carbonyl compound .


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](COP(=O)(O)O)C(=O)O)CO)O)O)O)O)O)O</smiles> is a glycoside consisting of D-glyceric acid having an alpha-D-mannosyl-(1->2)-alpha-D-glucosyl residue at the 2-position and a phospho group at the 3-position It is a glycoside, a carboxyalkyl phosphate and a disaccharide derivative. It derives from a D-glyceric acid. It is a conjugate acid of a 2-O-[alpha-D-mannopyranosyl-(1->2)-alpha-D-glucopyranosyl]-3-O-phosphonato-D-glycerate(3-).


The molecule <smiles>CC1=CNC(=O)NC1C2=NC(=O)N=C(C2O)N</smiles> is a member of the class of pyrimidones that is 4-amino-5-hydroxy-2,5-dihydropyrimidin-2-one in which the hydrogen at position 6 by a 5-methyl-2-oxo-1,2,3,4-tetrahydropyrimidin-4-yl group. It has a role as a Mycoplasma genitalium metabolite. It is a pyrimidone, an aminopyrimidine, a ring assembly and a hydroxypyrimidine.


The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C)C=COC=C5C2)C</smiles> <smiles>S([C@@]12N(C(=O)[C@]3(SC)CC=4[C@H](N3C1=O)[C@@H](O)C=COC4)[C@@H]5[C@@H](OC(=O)C)C=COC=C5C2)C</smiles> is Alternarosin A. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>C1=CC(=CC=C1CCCC(=O)O)NS(=O)(=O)C2=CC=C(C=C2)N</smiles> is a sulfonamide consisting of 4-phenylbutanoic acid with a 4-aminobenzenesulfonamido group at the phenyl 4-position. It has a role as a hapten. It is a sulfonamide and a monocarboxylic acid.


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)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)NS(=O)(=O)C3=CC=C(C=C3)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(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]-4-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1</smiles> <smiles>Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1</smiles> is A sulfonamide consisting of pyrimidine with methyl substituents at the 4- and 6-positions and a 4-aminobenzenesulfonamido group at the 2-position. It has the role of antimicrobial agent . It has the role of antiinfective agent . It has the role of xenobiotic . It has the role of antibacterial drug . It has the role of EC 2.5.1.15 (dihydropteroate synthase) inhibitor . It has the role of carcinogenic agent . It has the role of ligand . It has the role of environmental contaminant . It has the role of drug allergen . Its functional parent is sulfanilamide .   It is also related to or classified as sulfonamide  . It is also related to or classified as pyrimidines , sulfonamide antibiotic .


The molecule <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=4C(=O)CCC4C=C3C=C2O</smiles> <smiles>O=C1C2=C(OC(=C1)C)C3=C(OC)C=4C(=O)CCC4C=C3C=C2O</smiles> is Ligustrone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .


The molecule <smiles>CCCCCCCCCCCC(CC1=CC(=CC(=O)O1)O)O</smiles> is a 6-alkyl-4-hydroxy-2H-pyran-2-one that is 4-hydroxy-2H-pyran-2-one in which the hydrogen at position 6 is replaced by a 2-hydroxytridecyl group. It is a 6-alkyl-4-hydroxy-2H-pyran-2-one and a secondary alcohol.


The molecule <smiles>C1C[C@@H](O[C@@H]1CO)N2C=NC3=C(N=CN=C32)N</smiles> is a purine 2',3'-dideoxyribonucleoside in which the nucleobase component is specified as adenine. It has a role as an EC 4.6.1.1 (adenylate cyclase) inhibitor and an EC 3.5.4.4 (adenosine deaminase) inhibitor. It is a purine 2',3'-dideoxyribonucleoside and a member of adenosines.


The molecule <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> <smiles>C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@@H](C)CO</smiles> is N-[(2R,3R)-5-[(2S)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .