The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC=3C=CC=CC3)=O)O)[O-]</smiles> <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)C(=O)OC(C)(C)C)CC=3C=CC=CC3)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[[4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


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


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> <smiles>CCCCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A straight-chain, C22, long-chain saturated fatty acid. It has the role of plant metabolite . It is a conjugate acid of behenate . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as straight-chain saturated fatty acid .


The molecule <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> <smiles>C[C@@H]1OC(OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@@]1(O)CO</smiles> is A dTDP-sugar having dihydrostreptose as the sugar component. It is a conjugate acid of dTDP-L-dihydrostreptose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> <smiles>[H][C@@]12C[C@@]3(C)CCCC(=C)[C@]3([H])C[C@]1([H])C(=C)C(=O)O2</smiles> is A sesquiterpene lactone of the eudesmanolide group. It has been isolated from Inula helenium. It has the role of antifungal agent . It has the role of apoptosis inducer . It has the role of plant metabolite . It is also related to or classified as sesquiterpene lactone , eudesmane sesquiterpenoid .


The molecule <smiles>C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O</smiles> <smiles>C=1(CCNC(CC[NH3+])=O)C=CC(=C(C1)O)O</smiles> is conjugate acid of beta-alanyl-dopamine; major microspecies at pH 7.3. It is also related to or classified as beta-alanine derivative .


The molecule <smiles>CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C</smiles> <smiles>CC1=CC(=NO1)C(=O)NC2=NOC(=C2)C</smiles> is 5-methyl-N-(5-methyl-3-isoxazolyl)-3-isoxazolecarboxamide. It is also related to or classified as heteroarene  . It is also related to or classified as aromatic amide .


The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(=O)OCc2ccccc2)cc1</smiles> is the benzyl ester of cetraxate. It is also related to or classified as cetraxates , benzyl ester .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a beta-D-glucosylceramide where the ceramide N-acyl group is specified as hexacosanoyl. It has a role as a mouse metabolite. It derives from a hexacosanoic acid.


The molecule <smiles>CN(C)C/C=C/C(=O)NC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)F)Cl)O[C@H]4CCOC4</smiles> is a quinazoline compound having a 3-chloro-4-fluoroanilino group at the 4-position, a 4-dimethylamino-trans-but-2-enamido group at the 6-position, and an (S)-tetrahydrofuran-3-yloxy group at the 7-position. Used (as its dimaleate salt) for the first-line treatment of patients with metastatic non-small cell lung cancer. It has a role as a tyrosine kinase inhibitor and an antineoplastic agent. It is a member of quinazolines, a member of furans, an organofluorine compound, an enamide, an aromatic ether, a tertiary amino compound, a member of monochlorobenzenes and a secondary carboxamide.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)N)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)C(=O)O)O)O)OS(=O)(=O)O)OS(=O)(=O)O</smiles> is a heparin disaccharide that is 6-O-sulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 2-O-sulfo-alpha-L-idopyranuronic acid. Sequence: IdoA(2-OSO3)-GlcN(6-OSO3). It is a heparin disaccharide, an oligosaccharide sulfate and an amino disaccharide.


The molecule <smiles>O=C(C=1C=NN(C1C)C(C)C(C)C)N(C=2C=NN=CC2)CC</smiles> <smiles>O=C(C=1C=NN(C1C)C(C)C(C)C)N(C=2C=NN=CC2)CC</smiles> is dimpropyridaz. It has the role of insecticide . It is also related to or classified as organic molecular entity .


The molecule <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O</smiles> <smiles>NC(=[NH2+])NCCC[C@@H]([NH3+])C(O)=O</smiles> is D-argininium(2+). It is a conjugate acid of D-argininium(1+) . It is also related to or classified as argininium(2+)  .


The molecule <smiles>OC[C@@H](O)CS([O-])(=O)=O</smiles> <smiles>OC[C@@H](O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion resulting from the removal of a proton from the sulfonic acid group of (2R)-3-sulfopropanediol. It is also related to or classified as 3-sulfopropanediol(1-)  .


The molecule <smiles>CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C</smiles> <smiles>CC1=C(SC2=C1C(=NC(=N2)C)SC3CCOC3=O)C</smiles> is 3-[(2,5,6-trimethyl-4-thieno[2,3-d]pyrimidinyl)thio]-2-oxolanone. It is also related to or classified as thienopyrimidine  . It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H]</smiles> <smiles>C(=C1C(N=C(S1)NC=2C=C(C(=CC2)Cl)C(=O)O)=O)(C=3OC(=CC3)C4=CC(=C(C=C4[N+]([O-])=O)C)C)[H]</smiles> is A member of the class of furans that in which the furan ring is substituted by a (2-amino-4-oxo-1,3-thiazol-5(4H)-ylidene)methyl group at position 2 and a 4,5-dimethyl-2-nitrophenyl group at position 5, and i which the amino substituent of the thiazolone has been substituted by a 3-carboxy-4-chlorophenyl group. It is a direct activator of the alpha-subunit of AMP-activated protein kinase (5' adenosine monophosphate-activated protein kinase, AMPK). It has the role of protein kinase agonist . It is also related to or classified as aminobenzoic acid , furans , C-nitro compound , 1,3-thiazoles , biaryl , monochlorobenzenes .


The molecule <smiles>C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.C1=CC=C(C=C1)C2=C3C=CC4=C(C=CN=C4C3=NC=C2)C5=CC=CC=C5.[Ru+2]</smiles> is a ruthenium coordination entity consisting of ruthenium(II) bound to three 4,7-diphenyl-1,10-phenanthroline units. It has a role as a fluorochrome.


The molecule <smiles>CCCCOC1=CC=C(C=C1)C(=O)CCN2CCCCC2</smiles> is n-Ethylpiperidine in which one of the hydrogens attached to the methyl group is substituted by a 4-butoxybenzoyl group. It has a role as a topical anaesthetic. It is a member of piperidines and an aromatic ketone.


The molecule <smiles>C1=CC(=C(C=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-galactoside, arising from regioselective deprotonation of the 5-hydroxy group. Major structure at pH 7.3 It derives from a cyanidin cation. It is a conjugate base of a cyanidin 3-O-beta-D-galactoside. It is a conjugate acid of a cyanidin 3-O-beta-D-galactoside(1-).


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is 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]-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>[H]C(=O)CCS(O)(=O)=O</smiles> <smiles>[H]C(=O)CCS(O)(=O)=O</smiles> is an organosulfonic acid that is propanal substituted by a sulfo group at position 3. It has the role of bacterial metabolite . It is a conjugate acid of 3-oxopropane-1-sulfonate . It is also related to or classified as organosulfonic acid  . It is also related to or classified as alpha-CH2-containing aldehyde  .


The molecule <smiles>C1=CC=C(C=C1)COCC2=CC=CC=C2</smiles> is a benzyl ether in which the oxygen atom is connected to two benzyl groups. It has a role as a metabolite.


The molecule <smiles>CC(CCCC(=O)O)O</smiles> is a medium-chain fatty acid that is hexanoic acid substituted at position 5 by a hydroxy group. It has a role as a human urinary metabolite. It is an (omega-1)-hydroxy fatty acid and a medium-chain fatty acid. It derives from a hexanoic acid. It is a conjugate acid of a 5-hydroxyhexanoate.


The molecule <smiles>CCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCC(C)C)O</smiles> is a N-acyl-15-methylhexadecasphing-4-enine in which the acyl group has 15 carbons and 0 double bonds. It derives from a 15-methylhexadecasphing-4-enine.


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-])OC[C@@H]4C(=C([C@H]5[C@@H](O4)NC6=C(N5)C(=O)NC(=N6)N)S)[S-])O)O)N</smiles> is an organophosphate oxoanion that is molybdopterin adenine dinucleotide protonated to pH 7.3. It is a conjugate base of a molybdopterin adenine dinucleotide.


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)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)OC[C@H]1C)C)OC)C</smiles> is 1-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


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


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)O)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding carboxylic acid. Its functional parent is FMN . It is a conjugate acid of 8-carboxy-8-demethylriboflavin 5'-phosphate(4-) . It is also related to or classified as flavin mononucleotide , ribitol phosphate , aromatic carboxylic acid .


The molecule <smiles>C(/C(=C/C(=O)C(=O)[O-])/C(=O)[O-])C(=O)[O-]</smiles> is a tricarboxylic acid trianion resulting from the deprotonation of all three carboxy groups of(2Z)-4-oxobut-2-ene-1,2,4-tricarboxylate, The major species at pH 7.3. It is a conjugate base of a (2Z)-4-oxobut-2-ene-1,2,4-tricarboxylic acid.


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@@]([C@H]([C@@H](O2)C)O)(C)OC)C)O[C@H]3[C@@H]([C@H](C[C@H](O3)C)[NH+](C)C)O)(C)O)C)C)O)C</smiles> is an erythromycin cation that is the conjugate acid of erythromycin B, arising from protonation of the tertiary amino group on the 3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl residue; major species at pH 7.3.


The molecule <smiles>COC1=C(C(=C(C2=C1C(=O)CC(O2)C3=CC=C(C=C3)O)OC)OC)OC</smiles> is a methoxyflavanone that is flavanone substituted by methoxy groups at positions 5, 6, 7 and 8 and a hydroxy group at position 4'. It is a methoxyflavanone, a monohydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a flavanone.


The molecule <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>CCCCCCCCCCCC(O)CC(=O)O[C@@H]1[C@@H](N)C(O[C@H](CO)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-D-glucosamine as the amino sugar component. Its functional parent is UDP-D-glucosamine . It is a conjugate acid of UDP-3-O-(3-hydroxytetradecanoyl)-D-glucosamine(1-) . It is also related to or classified as UDP-amino sugar .


The molecule <smiles>N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> <smiles>N[C@@H](Cc1ccc(Oc2ccc(O)c(I)c2)c(I)c1)C(O)=O</smiles> is 3,3'-diiodo-L-thyronine. It has the role of human metabolite . It is also related to or classified as 3,3'-diiodothyronine  .


The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OC(C)(C)C)=O)O)[O-]</smiles> <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2CCN(CC2)C(=O)OC(C)(C)C)=O)O)[O-]</smiles> is Sodium;(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxycarbonylamino]pentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4</smiles> <smiles>C1=CC=C(C=C1)CNC2=NC(=NC3=CC=CC=C32)NCC4=CC=CC=C4</smiles> is dBeQ is a selective, potent, reversible, and ATP-competitive p97 inhibitor (Selleckchem). It is also related to or classified as organic molecular entity .


The molecule <smiles>OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O</smiles> <smiles>OC[C@]1(O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]1O)OP(O)(O)=O</smiles> is A D-fructofuranose 2,6-bisphosphate with a beta-configuration at the anomeric centre. It has the role of mouse metabolite . It has the role of human metabolite . Its functional parent is beta-D-fructofuranose . It is a conjugate acid of beta-D-fructofuranose 2,6-bisphosphate(4-) . It is also related to or classified as D-fructofuranose 2,6-bisphosphate  .


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)C(=O)C3=NC=CN=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)C(=O)C3=NC=CN=C3)C</smiles> is N-[(4S,7S,8R)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C/C(=C\\C=C\\C=C(\\C=C\\C=C(\\C=C\\C=C(\\C(=O)[O-])/C)/C)/C)/C=C/C=C(/C=C/C=C(/C(=O)[O-])\\C)\\C</smiles> is a dicarboxylic acid dianion derived from 4,4'-diapolycopen-4,4'-dioic acid. Major structure at pH 7.3, It is a conjugate base of a 4,4'-diapolycopenedioic acid.


The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H](C=CC1=O)C/C=C\\CCCC(=O)[O-])O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin J2, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a prostaglandin J2.


The molecule <smiles>C[C@H]1C[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](OC([C@@H]([C@H]3O)NC(=O)C)O)CO)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of 4,6-dideoxy-alpha-L-xylo-hexopyranose, beta-D-galactopyranose and 2-acetamido-2-deoxy-D-glucopyranose residues joined in sequence by (1->2) and (1->4) glycosidic bonds. It is an amino trisaccharide and a member of acetamides. It derives from a beta-D-Galp-(1->4)-D-GlcpNAc.


The molecule <smiles>S([C@]1(NC(=O)[C@](O)(C(C)C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> <smiles>S([C@]1(NC(=O)[C@](O)(C(C)C)NC1=O)CC=2C3=C(C=CC=C3)NC2)C</smiles> is Polanrazine D. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .


The molecule <smiles>OCC(O)CS([O-])(=O)=O</smiles> <smiles>OCC(O)CS([O-])(=O)=O</smiles> is an organosulfonate oxoanion that is the conjugate base of 3-sulfolactaldehyde, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is also related to or classified as alkanesulfonate oxoanion  .


The molecule <smiles>[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> <smiles>[H][C@]12CC[C@@H](C)[C@@]1([H])[C@H](O)OC=C2C</smiles> is A lactol that is (+)-iridodial lactol in which the configuration of the carbon at position 7 is inverted from S to R.  It is also related to or classified as lactol  . It is also related to or classified as monoterpenoid .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3CCCCC3</smiles> is N-[(4S,7R,8S)-5-(cyclohexylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1=CC=C2C(=C1)C(=C(C(=O)C2=O)CCO)[O-]</smiles> is an organic anion that is the monoanion obtained by the deprotonation of the 2-hydroxy group of 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione. It is a conjugate base of a 2-hydroxy-3-(2-hydroxyethyl)naphthalene-1,4-dione.


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[O-])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate, carboxy and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.).  It is also related to or classified as aromatic carboxylate  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>COC1=CC(=CC(=C1OC(=O)[C@H](CC(=O)O)O)OC)/C=C/C(=O)O</smiles> is the 4-O-(S)-malate derivative of sinapic acid. It derives from a (S)-malate(2-). It is a conjugate acid of a sinapoyl (S)-malate(2-).


The molecule <smiles>CC1=CC[C@@H]2[C@@]([C@H]1CC/C(=C/COP(=O)([O-])OP(=O)([O-])[O-])/C)(CCCC2(C)C)C</smiles> is an organophosphate oxoanion obtained by deprotonation of the diphosphate OH groups of (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate. It is a conjugate base of a (5S,9S,10S,13E)-labda-7,13-dien-15-yl diphosphate.


The molecule <smiles>C[N+](C)(C)[C@@H](CC1=CN=C(N1)[Se]C[C@@H](C(=O)O)N)C(=O)[O-]</smiles> is a L-histidine derivative which is an intermediate in the synthesis of selenoneine, a compound found in certain fungi and mycobacteria. It has a role as a fungal metabolite. It is an ammonium betaine, a selenoamino acid and a L-histidine derivative. It is a tautomer of a hercynylselenocysteine zwitterion.


The molecule <smiles>CCCCCC\C=C\C=C/CCCCCCCC([O-])=O</smiles> <smiles>CCCCCC\C=C\C=C/CCCCCCCC([O-])=O</smiles> is an octadeca-9,11-dienoate that is the conjugate base of 9-cis,11-trans-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group. It is also related to or classified as octadeca-9,11-dienoate  .


The molecule <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> <smiles>Oc1ccc2C(=O)C[C@H](Oc2c1)c1ccc(O)c(O)c1</smiles> is A trihydroxyflavanone in which the three hydroxy substituents are located at positions 3', 4' and 7. It is found in Acacia mearnsii, Vernonia anthelmintica and Dalbergia odorifera and has a protective affect against oxidative stress-induced mitochondrial dysfunction. It has the role of antioxidant . It has the role of metabolite . It has the role of protective agent . It is also related to or classified as 4'-hydroxyflavanones  . It is also related to or classified as trihydroxyflavanone .


The molecule <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)S(C)(=O)=O)CC=3C=CC=CC3)=O)O)[O-]</smiles> <smiles>[Na+].O=S(=O)(C([C@H](C[C@H]1C(NCC1)=O)NC([C@H](CC(C)C)NC(=O)OC2(CCN(CC2)S(C)(=O)=O)CC=3C=CC=CC3)=O)O)[O-]</smiles> is Sodium;(2S)-2-[[(2S)-2-[(4-benzyl-1-methylsulfonylpiperidin-4-yl)oxycarbonylamino]-4-methylpentanoyl]amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> <smiles>COCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CC2)CO)C3=CC=C(C=C3)C4=CCCC4</smiles> is N-[[(2S,3S,4S)-3-[4-(1-cyclopentenyl)phenyl]-1-[cyclopropyl(oxo)methyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-2-methoxyacetamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is FMN in which the 8-methyl group has been oxidised to the corresponding aldehyde. Its functional parent is FMN . It is a conjugate acid of 8-formyl-8-demethylriboflavin 5'-phosphate(3-) .   It is also related to or classified as arenecarbaldehyde  . It is also related to or classified as flavin mononucleotide , ribitol phosphate .


The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=NC5=C(N=CN=C54)N)CO)OP(=O)(O)OC[C@@H]6[C@H]([C@H]([C@@H](O6)N7C=NC8=C7N=C(NC8=O)N)O)OP(=O)(O)OC[C@@H]9[C@H]([C@H]([C@@H](O9)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C(N=CN=C21)N)O)O)O</smiles> is a synthetic RNA fragment comprised of four uridine, four adenosine and two guanosine residues connected by 3'->5' phosphodiester linkages in the sequence A-U-G-U-A-G-A-U-U-A.


The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA.


The molecule <smiles>CC1=C(C(C[C@@H](C1)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C=C(\\C)/CCCC(C)(C)O)/C)/C</smiles> is a carotenol that is gamma-carotene carrying two hydroxy substituents at positions 3 and 1'. It has a role as a marine metabolite. It is a carotenol and a diol.


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)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=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6R,9S)-8-[2-(dimethylamino)-1-oxoethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> <smiles>COC1=CC(=O)C=C(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)C1=O</smiles> is A polyprenylbenzoquinone that is 1,4-benzoquinone carrying 2-octaprenyl and 6-methoxy substituents; a precursor of E. coli K12 ubiquinones. It is also related to or classified as 2-methoxy-6-all-trans-polyprenyl-1,4-benzoquinone .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is 1-[(4R,7S,8R)-5-acetyl-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-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>NC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> <smiles>NC1=NC(O)=NC2=C1N=CN2[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OP([O-])([O-])=O)[C@@H](O)[C@H]1O</smiles> is A nucleoside triphosphate(4-) obtained by global deprotonation of the triphosphate OH groups of 2-hydroxy-ATP; major species present at pH 7.3. It is also related to or classified as nucleoside 5'-triphoshate(4-)  .


The molecule <smiles>OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> <smiles>OC[C@H]1OC(CO)(OP(O)(O)=O)[C@@H](O)[C@@H]1O</smiles> is D-fructofuranose 2-phosphate. Its functional parent is D-fructofuranose . It is also related to or classified as ketohexose monophosphate .


The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3CCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)C(=O)[H])C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-formyl-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>CC/C=C\\C[C@H](/C=C/C=C\\CCCCCCCC(=O)O)OO</smiles> is a hydroperoxyoctadecatrienoic acid, obtained by the formal substitution of a hydrogen at position 13 of (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid by a hydroperoxy group (the 13R-stereoisomer). It derives from a (9Z,11E,15Z)-octadeca-9,11,15-trienoic acid. It is a conjugate acid of a (9Z,11E,13R,15Z)-13-hydroperoxyoctadecatrienoate. It is an enantiomer of a (9Z,11E,13S,15Z)-13-hydroperoxyoctadeca-9,11,15-trienoic acid.


The molecule <smiles>OS(=O)(=S)[O-]</smiles> is a thiosulfate(1-). It has a role as a human metabolite. It is a conjugate base of a sulfurothioic S-acid. It is a tautomer of a trioxidosulfanidosulfate(1-).


The molecule <smiles>CC1=CC(=CC2=C1C(=O)C3=C(O2)C(=O)C4=C(C3=O)C(=CC(=C4O)OC)O)OC</smiles> is a organic heterotetracyclic compound that is 10H-benzo[b]xanthene-7,10,12-trione substituted by hydroxy groups at positions 6 and 11, methoxy groups at positions 3 and 8 and a methyl group at position 1. It has a role as a fungal metabolite, an antifungal agent and an antibacterial agent. It is an organic heterotetracyclic compound, a polyphenol, an aromatic ether, a cyclic ether and a cyclic ketone.


The molecule <smiles>[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> <smiles>[H]C(=O)c1cc(OC)c(O)c(c1)[N+]([O-])=O</smiles> is A member of the class of benzaldehydes that is vanillin in which the hydrogen ortho- to the hydroxy group is substituted by a nitro group. Its functional parent is vanillin . It is also related to or classified as benzaldehydes , 2-nitrophenols .


The molecule <smiles>O[C@H](CCCCCC)C/C=C\CCCCCCCC(OC)=O</smiles> <smiles>O[C@H](CCCCCC)C/C=C\CCCCCCCC(OC)=O</smiles> is Ricinoleic Acid methyl ester. It is also related to or classified as aliphatic alcohol  .


The molecule <smiles>OC1C=Cc2ccc3ccccc3c2C1O</smiles> <smiles>OC1C=Cc2ccc3ccccc3c2C1O</smiles> is 3,4-dihydrophenanthrene-3,4-diol. Its functional parent is phenanthrene-3,4-diol . It is also related to or classified as dihydrophenanthrenediol .


The molecule <smiles>C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl</smiles> <smiles>C1CN(CCC1CCCCNC(=O)/C=C/C2=CN=CC=C2)C(=O)C3=CC=CC=C3.Cl</smiles> is fK866 is an effective inhibitor of nicotinamide phosphoribosyltransferase (NMPRTase; Nampt) (MedChemExpress). It is also related to or classified as organic molecular entity .


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)CC4CCCCC4</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)CC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C1C(OC2=CC=CC=C2O1)CNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]</smiles> <smiles>C1C(OC2=CC=CC=C2O1)CNC3=C(C=C(C=C3)S(=O)(=O)N)[N+](=O)[O-]</smiles> is 4-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-3-nitrobenzenesulfonamide.  It is also related to or classified as sulfonamide  . It is also related to or classified as benzenes .


The molecule <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1</smiles> <smiles>NC[C@H]1CC[C@@H](CC1)C(=O)Oc1ccc(CCC(O)=O)cc1</smiles> is A cyclohexanecarboxylate ester that consists of 4-(2-carboxyethyl)phenyl cyclohexanecarboxylate bearing an aminomethyl substituent at the 4-position. It has the role of anti-ulcer drug . It is also related to or classified as cetraxates .


The molecule <smiles>CCN1C[C@@]2(CC[C@@H]([C@@]34[C@@H]2C[C@@H](C31)[C@]5(C[C@@H]([C@H]6C[C@@H]4[C@@H]5[C@H]6O)OC)O)O)COC</smiles> is a diterpene alkaloid that is aconitane bearing hydroxy groups at the 1alpha, 8, and 14alpha positions and substituted at on the nitrogen and at positions 4 and 16beta by ethyl, methoxymethyl, and methoxy groups, respectively. It has a role as a plant metabolite. It is a diterpene alkaloid, a triol, a diether, a bridged compound, a tertiary amino compound, a tertiary alcohol, a secondary alcohol and an organic heteropolycyclic compound. It derives from a hydride of an aconitane.


The molecule <smiles>CC(=CCC/C(=C(/C)\\COP(=O)(O)OP(=O)(O)O)/C)C</smiles> is any polyprenol diphosphate in which all of the tetrasubstituted C=C double bonds have cis configuration. It is a conjugate acid of an all-cis-polyprenyl diphosphate(3-).


The molecule <smiles>C[C@@H]1CC[C@@H]2[C@@H]1C[C@@]3([C@@H]4C[C@]2([C@]3(C(=C4)C(C)C)C(=O)O)C=O)CO</smiles> is a tetracyclic diterpenoid that is produced by several fungi including Sordaria araneosa. It has a role as a fungal metabolite and an antifungal agent. It is a tetracyclic diterpenoid, a bridged compound, a 3-oxo monocarboxylic acid, an aldehyde and a primary alcohol. It is a conjugate acid of a sordaricin(1-).


The molecule <smiles>COc1cc(C)c(-c2ccc(O)c3[C@@H](C)N[C@H](C)Cc23)c2cccc(O)c12</smiles> <smiles>COc1cc(C)c(-c2ccc(O)c3[C@@H](C)N[C@H](C)Cc23)c2cccc(O)c12</smiles> is an isoquinoline alkaloid that is the biaryl resulting from substitution of the hydrogen at the 5-position of (1R,3R)-1,3-dimethyl-1,2,3,4-tetrahydroisoquinolin-8-ol by a 5-hydroxy-4-methoxy-2-methylnaphthalen-1-yl group. It is a naphthylisoquinoline alkaloid isolated from the roots and stem barks of Triphyophyllum peltatum and exhibits antimalarial activity. It has the role of metabolite . It has the role of antimalarial . It has the role of antiplasmodial drug . It is also related to or classified as isoquinoline alkaloid , isoquinolines , methylnaphthalenes , naphthols , methoxynaphthalene , biaryl , aromatic ether .


The molecule <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> <smiles>[H][C@]1(O[C@](O)(C[C@H](O)[C@H]1NC(=O)CO)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is an N-acylneuraminic acid in which the acyl substituent on nitrogen is glycoloyl and which has alpha-configuration at the anomeric centre. It is a conjugate acid of N-glycoloyl-alpha-neuraminate . It is also related to or classified as N-glycoloylneuraminic acid  .


The molecule <smiles>[Ca]</smiles> <smiles>[Ca]</smiles> is calcium atom. It has the role of macronutrient . It is also related to or classified as alkaline earth metal atom .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of dTDP-beta-L-mycarose; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C(NC(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP(O)(=O)O</smiles> is A flavin mononucleotide that is 8-amino-8-demethylriboflavin in which the hydroxy hydrogen at position 5' of the ribitol fragment has been replaced by a phosphono group. Its functional parent is 8-amino-8-demethylriboflavin . It is a conjugate acid of 8-amino-8-demethylriboflavin 5'-phosphate(3-) . It is also related to or classified as flavin mononucleotide , ribitol phosphate .


The molecule <smiles>CC(CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C)CCOP(=O)([O-])[O-]</smiles> is dianion of dolichyl phosphate arising from deprotonation of both phosphate OH groups. It has a role as a human metabolite. It is a conjugate base of a dolichyl phosphate.


The molecule <smiles>C([C@H]([C@@H](C(=O)[O-])O)C(=O)[O-])C(=O)[O-]</smiles> is an isocitrate(3-) that is the conjugate base of L-threo-isocitric acid. It has a role as a fundamental metabolite. It is a conjugate base of a L-threo-isocitric acid. It is an enantiomer of a D-threo-isocitrate(3-).


The molecule <smiles>C1=C(C=C(C(=C1O)O)O)C(=O)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of gallic acid with the 2-hydroxy group of D-glucose. It has a role as a Camellia sinensis metabolite. It derives from an aldehydo-D-glucose and a gallic acid.


The molecule <smiles>S[N+]#[C-]</smiles> <smiles>S[N+]#[C-]</smiles> is isothiofulminic acid. It is a conjugate acid of thiofulminate . It is also related to or classified as hydracid  . It is also related to or classified as one-carbon compound .


The molecule <smiles>[NH3+]CC(=O)N[C@@H](CC1=CNC=N1)C([O-])=O</smiles> <smiles>[NH3+]CC(=O)N[C@@H](CC1=CNC=N1)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of glycyl-L-histidine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H]([C@H](OC([C@@H]3O)O)CO)O)NC(=O)C)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O)CO)O)O</smiles> is an amino tetrasaccharide that is beta-D-Galp-beta-D-GalpNAc-D-Glcp in which the acetaminogalactosyl group has undergone formal glycosylation at position 6 by a beta-D-acetaminogalactopyranosyl group. It is an amino tetrasaccharide, a member of acetamides and a glucosamine oligosaccharide.


The molecule <smiles>CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC</smiles> <smiles>CCOc1cc(cc(c1O)[N+]([O-])=O)\C=C(/C#N)C(=O)N(CC)CC</smiles> is A C-nitro compound that is entacapone in which the phenolic hydroxy group that is meta to the nitro group has been converted into the corresponding ethyl ether. Its functional parent is entacapone . Its functional parent is 5-nitrovanillin . It is also related to or classified as nitrile  . It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aromatic ether , 2-nitrophenols .


The molecule <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> <smiles>C(N1C=2C(=NC3=C1C=C(C(=C3)C)N)C([N-]C(N2)=O)=O)[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate and 3-imido groups of 8-amino-8-demethylriboflavin 5'-phosphate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). Its functional parent is 8-amino-8-demethylriboflavin(1-) . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O</smiles> is a quercetin O-glucoside that is quercetin attached to a beta-D-sophorosyl residue at position 3 via a glycosidic linkage. It has a role as an antioxidant and a plant metabolite. It is a tetrahydroxyflavone and a sophoroside. It is a conjugate acid of a quercetin 3-O-beta-D-glucosyl-(1->2)-beta-D-glucoside(1-).


The molecule <smiles>C([C@@H]1[C@@]2([C@H]([C@@H](O1)N3[C@@H]2NC4=C3N=C(NC4=O)N)O)O)OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the triphosphate OH groups of (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate; major species at pH 7.3. It is a conjugate base of an (8S)-3',8-cyclo-7,8-dihydroguanosine 5'-triphosphate.


The molecule <smiles>C[C@]1([C@@H](CC(=O)O1)O)C[C@](C)(CCCCCCCCCCCCC2=CC=CC=C2)O</smiles> is a butan-4-olide that is dihydrofuran-2(3H)-one substituted by a hydroxy group at position 4, a 2-hydroxy-2-methyl-14-phenyltetradecyl group at position 5 and a methyl group at position 5 (the 4R,5R stereoisomer). It is isolated from the Australian marine sponge Plakinastrella clathrata. It has a role as a metabolite. It is a butan-4-olide and a diol.


The molecule <smiles>[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> <smiles>[Ca++].[Ca++].[H]O[H].[O-]S([O-])(=O)=O.[O-]S([O-])(=O)=O</smiles> is calcium sulfate hemihydrate. It is also related to or classified as calcium salt , hydrate .


The molecule <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3CCCC3)CNC(=O)NC(C)C</smiles> <smiles>CC=CC1=CC=C(C=C1)[C@@H]2[C@H](N([C@@H]2CO)CC3CCCC3)CNC(=O)NC(C)C</smiles> is LSM-39513. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)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)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,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]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC(O)CC(=O)C([O-])=O</smiles> <smiles>CC(O)CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid corresponding to the conjugate base of 4-hydroxy-2-oxopentanoic acid; major species at pH 7.3. It is also related to or classified as oxo monocarboxylic acid anion , hydroxy monocarboxylic acid anion .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4C(=O)O</smiles> is 2-[[(5S,6R,9S)-14-[[(2-fluoroanilino)-oxomethyl]amino]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-8-yl]methyl]benzoic acid. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>O[C@H](C(O)=O)c1ccccc1</smiles> <smiles>O[C@H](C(O)=O)c1ccccc1</smiles> is (S)-mandelic acid. It is a conjugate acid of (S)-mandelate . It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid  . It is also related to or classified as mandelic acid  .


The molecule <smiles>C[C@H](/C=C/CC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@@]24C[C@H]([C@@]5([C@@]3(CC[C@@H](C5)OS(=O)(=O)[O-])CO4)O)O)C.[Na+]</smiles> is an organic sodium salt that is monosodium salt of eurysterol B sulfonic acid. Isolated from an undescribed marine sponge of the genus Euryspongia collected in Palau, it is cytotoxic and exhibits antifungal activity against both amphotericin B-resistant and wild-type strains of Candida albicans. It has a role as a metabolite, an antineoplastic agent and an antifungal agent. It contains a eurysterol B(1-). It derives from a hydride of a 5alpha-cholestane.


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OP(O[C@@](CO)(CO)[H])(O)=O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)OP(O[C@@](CO)(CO)[H])(O)=O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> is A methyl glycoside that consists of methyl 3-(2-glycerylphospho)-beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. The core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen functionalized with a phosphoglycerol side chain.  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>C1=CC=C(C(=C1)C(=O)O)C(=O)OCCCCCCCC(=O)O</smiles> is a phthalic acid monoester resulting from the formal condensation of one of the carboxy groups of phthalic acid with the alcoholic hydroxy group of 8-hydroxyoctanoic acid. It derives from an 8-hydroxyoctanoic acid.


The molecule <smiles>CN(C)C1=CC=C(C=C1)N=NC2=CC=CC=C2C(=O)[O-]</smiles> is a benzoate that is the conjugate base of methyl red, obtained by deprotonation of the carboxy group. It is a conjugate base of a methyl red.


The molecule <smiles>C1=CC(=CC=C1O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is a monosaccharide derivative that is hydroquinone attached to a beta-D-glucopyranosyl residue at position 4 via a glycosidic linkage. It has a role as a plant metabolite and an Escherichia coli metabolite. It is a beta-D-glucoside and a monosaccharide derivative. It derives from a hydroquinone.


The molecule <smiles>O=C1OC(NC(=O)/C=C/C(=C/C=C/C(O)CC)/C)=CC=C2N1CC2O</smiles> <smiles>O=C1OC(NC(=O)/C=C/C(=C/C=C/C(O)CC)/C)=CC=C2N1CC2O</smiles> is Clipibicyclene. It is also related to or classified as organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)S(C)(=O)=O</smiles> <smiles>N1(CCC(CC1)OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)S(C)(=O)=O</smiles> is (1-Methylsulfonylpiperidin-4-yl) N-[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C</smiles> <smiles>[H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H]1O[C@@]11[C@@]2([H])CCC2=CC(=O)CC[C@]12C</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 also related to or classified as 3-oxo-Delta(4) steroid  . It is also related to or classified as C21-steroid  . It is also related to or classified as epoxy steroid , 20-oxo steroid .


The molecule <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O</smiles> <smiles>O[C@H]1[C@@H](O)[C@@H](O[C@@H]1C(O)=O)n1cnc2c1nc[nH]c2=O</smiles> is 9-riburonosylhypoxanthine. Its functional parent is hypoxanthine . It is a conjugate acid of 9-riburonosylhypoxanthine(1-) . It is also related to or classified as purine nucleoside .


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)C(=O)C3=NC=CN=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)C(=O)C3=NC=CN=C3)C</smiles> is 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]butanamide. 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=C1C2=C(C=C3C(=CC(=O)C=C3O2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O</smiles> is an oxonium betaine that is the conjugate base of cyanidin 3-O-beta-D-glucoside, arising from selective deprotonation of the 5-hydroxy group on the chromene ring; major species at pH 7.3. It is a beta-D-glucoside and an oxonium betaine. It is a conjugate base of a cyanidin 3-O-beta-D-glucoside. It is a conjugate acid of a cyanidin 3-O-beta-D-glucoside(1-).


The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OCCCCN)O)O)O</smiles> is a glycoside that is alpha-L-fucose in which the hydrogen of the anomeric hydroxy group is replaced by a 4-aminobutyl group. A synthetic version of the alpha-fucosyl glycoside (AFG) epitope from the major peanut allergen glycoprotein Arachis hypogaea h2 (Ara-h2). It has a role as an allergen. It derives from an alpha-L-fucose.


The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O[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)NC(=O)C)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)[O-])O)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a carbohydrate acid derivative anion obtained by deprotonation of the carboxy group of GM1 ganglioside. It is a carbohydrate acid derivative anion and a ganglioside GM1/1b(1-). It is a conjugate base of a ganglioside GM1.


The molecule <smiles>CCN(CC)C(=O)CC#N</smiles> <smiles>CCN(CC)C(=O)CC#N</smiles> is N,N-diethylcyanoacetamide. It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as aliphatic nitrile  .


The molecule <smiles>[Mo]</smiles> <smiles>[Mo]</smiles> is molybdenum atom. It has the role of micronutrient . It is also related to or classified as chromium group element atom .


The molecule <smiles>[H][C@@]1(CCC(C)=CC1)C(C)(C)O</smiles> <smiles>[H][C@@]1(CCC(C)=CC1)C(C)(C)O</smiles> is the (S)-enantiomer of alpha-terpineol. It has the role of plant metabolite . It is also related to or classified as alpha-terpineol  .


The molecule <smiles>OC(=O)c1ccccc1I=O</smiles> <smiles>OC(=O)c1ccccc1I=O</smiles> is A benzoic acid compound having an iodosyl substituent at the ortho-position. It has the role of EC 4.3.1.15 (diaminopropionate ammonia-lyase) inhibitor .  It is also related to or classified as organoiodine compound  . It is also related to or classified as benzoic acids .


The molecule <smiles>CCCCOCCOCCOCc1cc2OCOc2cc1CCC</smiles> <smiles>CCCCOCCOCCOCc1cc2OCOc2cc1CCC</smiles> is piperonyl butoxide. It has the role of pesticide synergist . It is also related to or classified as benzodioxoles .


The molecule <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(CC[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> <smiles>N1(C2=C(C(=NC=N2)N)N=C1)[C@@H]3O[C@H](COP([O-])(OC(CC[NH3+])=O)=O)[C@H]([C@H]3O)O</smiles> is major microspecies at pH 7.3. Its functional parent is adenosine 5'-monophosphate . Its functional parent is beta-alanine zwitterion . It is also related to or classified as zwitterion  . It is also related to or classified as organophosphate oxoanion .


The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)CN3CCOCC3</smiles> is N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-8-[2-(4-morpholinyl)-1-oxoethyl]-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC1([C@@H](N(CCS1)S(=O)(=O)C2=CC=C(C=C2)OC3=CC=NC=C3)C(=O)NO)C.Cl</smiles> is a hydrochloride resulting from the formal reaction of equimolar amounts of prinomastat and hydrogen chloride. A selective inhibitor with of matrix metalloproteinases (MMPs) 2, 3, 9, 13, and 14. It has a role as a matrix metalloproteinase inhibitor, an antineoplastic agent and an EC 3.4.24.35 (gelatinase B) inhibitor. It contains a prinomastat(1+).


The molecule <smiles>C([C@@H](C(=O)[O-])[NH3+])[C@H](C(=O)[O-])O</smiles> is a dicarboxylic acid monoanion obtained by deprotonation of the carboxy groups and protonation of the amino group of erythro-4-hydroxy-L-glutamic acid. It has a role as a human metabolite. It is a dicarboxylic acid monoanion and a L-alpha-amino acid anion. It derives from a L-glutamate(1-). It is a conjugate base of an erythro-4-hydroxy-L-glutamic acid.


The molecule <smiles>CC(CC(=O)O[C@H]1[C@H]([C@H](O[C@H]([C@@H]1O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)O[C@@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)OC[C@@H]5[C@H]([C@@H]([C@H]([C@H](O5)O)OC(=O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)[O-])O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)[O-])O)O)O)O)OC(=O)C)O)O)CO)CO)CO)O)CO)O)O</smiles> is a branched polysaccharide acid oxoanion comprised of an octasaccharide repeating unit consisting of a backbone of two glucose and two glucuronate residues, and a side chain of three glucose and one galactose residues. The octasaccharide is modified by two non-stoichiometric O-acetyl groups and one non-stoichiometric hydroxybutanoyl group. Note that the structure shown and its molfile represent only one of the possible substitution patterns.


The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O</smiles> <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\CC\C(C)=C\Cc1ccccc1O</smiles> is A 2-polyprenylphenol in which the polyprenyl chain contains 8 prenyl units; major species at pH 7.3. It has the role of Escherichia coli metabolite . It is also related to or classified as 2-polyprenylphenol .


The molecule <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> <smiles>C[C@@H]1O[C@@H](C[C@@](C)(O)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-mycarose as the sugar component. It has the role of metabolite . It is a conjugate acid of dTDP-beta-L-mycarose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>[Se]</smiles> <smiles>[Se]</smiles> is selenium atom. It has the role of micronutrient . It is also related to or classified as nonmetal atom  . It is also related to or classified as chalcogen  .


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


The molecule <smiles>CC1=CC=C(C=C1)C2=CSC3=NN=C(N23)SCC(=O)NC4=CC=CC(=N4)C</smiles> <smiles>CC1=CC=C(C=C1)C2=CSC3=NN=C(N23)SCC(=O)NC4=CC=CC(=N4)C</smiles> is 2-[[5-(4-methylphenyl)-3-thiazolo[2,3-c][1,2,4]triazolyl]thio]-N-(6-methyl-2-pyridinyl)acetamide. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .


The molecule <smiles>CC1=CC[C@H]2[C@H]3C1[C@]2(CC[C@H]3C(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 a sesquiterpene and a bridged compound.


The molecule <smiles>C1=CC(=C(C2=C1NC=C2O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)Cl)Br</smiles> is an indolyl carbohydrate that is the alpha-D-galactoside of indoxyl in which the indole moiety is substituted at positions 4 and 5 by chlorine and bromine, respectively. It is an organobromine compound, an organochlorine compound, an indolyl carbohydrate, a D-aldohexose derivative and an alpha-D-galactoside. It derives from an indoxyl.


The molecule <smiles>CC(CCCCCC/C=C\\C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is an (omega-1)-hydroxy fatty acid anion that is the conjugate base of 19-HETrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an (omega-1)-hydroxy fatty acid anion, an icosanoid anion, a long-chain fatty acid anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 19-HETrE.


The molecule <smiles>CC(C)/C(=C/CC(C)(C=C)O)/OO</smiles> is linalool hydroperoxide where the hydroperoxy group is located at position 6 of the linalool skeleton; one of the two main allergenic hydroperoxides formed by autoxidation of linalool. It has a role as an allergen.


The molecule <smiles>OC(CC(=O)CCC1=CC(OC)=C(O)C=C1)CCC</smiles> <smiles>OC(CC(=O)CCC1=CC(OC)=C(O)C=C1)CCC</smiles> is 4-Gingerol.  It is also related to or classified as phenols  . It is also related to or classified as monomethoxybenzene , beta-hydroxy ketone .


The molecule <smiles>COc1ccc(cc1OC)C(O)=O</smiles> <smiles>COc1ccc(cc1OC)C(O)=O</smiles> is A member of the class of benzoic acids that is benzoic acid substituted by methoxy groups at positions 2 and 3. It has the role of allergen . It has the role of plant metabolite . It is also related to or classified as benzoic acids .


The molecule <smiles>[H]C(=CC=O)C(O)CCCCC</smiles> <smiles>[H]C(=CC=O)C(O)CCCCC</smiles> is an enal consisting of non-2-ene having an oxo group at the 1-position and a hydroxy group at the 4-position. It has the role of human metabolite . It is also related to or classified as 4-hydroxynonenal  . It is also related to or classified as enal  . It is also related to or classified as hydroxyaldehyde  .


The molecule <smiles>[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C</smiles> <smiles>[H][C@]1(CC[C@@]2(C)CCCC(=C)[C@]2([H])C1)C(C)=C</smiles> is an optically active form of beta-selinene having (+)-(4aR,7R,8aS)-configuration. It is also related to or classified as beta-selinene .


The molecule <smiles>C1[C@H]([C@@H](C([C@@H]([C@H]1N)O)O)O)N</smiles> is an amino cyclitol consisting of scyllo-inositol with the hydroxy groups at positions 1 and 3 replaced by unsubstituted amino groups and that at position 2 replaced by hydrogen. It has a role as an antibacterial agent. It derives from a streptamine. It is a conjugate base of a 2-deoxystreptamine(1+).


The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C3C(C4C3N(C(=O)N=C4N)[C@H]5C[C@@H]([C@H](O5)CO)O)C(=NC2=O)N)CO)O</smiles> is a nucleoside analogue obtained by formal cyclodimerisation of 2'-deoxycytidine. It has a role as a Mycoplasma genitalium metabolite. It is a cyclobutadipyrimidine and a nucleoside analogue.


The molecule <smiles>CC(C)(C)C1=C(C(=CC=C1)C(C)(C)C)O</smiles> is a member of the class of phenols carrying two tert-butyl substituents at positions 2 and 6. It has a role as an antioxidant. It is a member of phenols and an alkylbenzene.


The molecule <smiles>CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O</smiles> <smiles>CC(COCOCC1CO1)([N+]([O-])=O)[N+]([O-])=O</smiles> is A C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. Its functional parent is methanediol . It is also related to or classified as epoxide  . It is also related to or classified as C-nitro compound , acetal .


The molecule <smiles>N#[N+]</smiles> <smiles>N#[N+]</smiles> is dinitrogen(.1+). It is also related to or classified as diatomic nitrogen , inorganic radical cation .


The molecule <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O</smiles> <smiles>OC(=O)C1=CN(C2CC2)C2=CC(N3CCN(CC3)S(O)(=O)=O)=C(F)C=C2C1=O</smiles> is an organosulfonic acid that is ciprofloxacin  carrying a sulfo group at position 4 of the piperazine ring. It is a metabolite of ciprofloxacin. It has the role of drug metabolite . It has the role of human urinary metabolite . Its functional parent is ciprofloxacin .   It is also related to or classified as organosulfonic acid  . It is also related to or classified as quinolone , quinolinemonocarboxylic acid , N-arylpiperazine , cyclopropanes , quinolone antibiotic , fluoroquinolone antibiotic .


The molecule <smiles>FC=1C=NC(=NC1C=2C=C(F)C=3N=C(N(C3C2)C(C)C)C)NC4=NC=C(C=C4)CN5CCN(CC)CC5</smiles> <smiles>FC=1C=NC(=NC1C=2C=C(F)C=3N=C(N(C3C2)C(C)C)C)NC4=NC=C(C=C4)CN5CCN(CC)CC5</smiles> is abemaciclib is a cell cycle inhibitor selective for CDK4/6 with IC50 of 2 nM and 10 nM in cell-free assays, respectively. It is also related to or classified as organic molecular entity .


The molecule <smiles>[H][C@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> <smiles>[H][C@]12CCC(=C)C=C1[C@@H](CC[C@H]2C)C(C)C</smiles> is an octahydronaphthalene that is 1,2,3,4,4a,5,6,7-octahydronaphthalene substituted by isopropyl, methyl, and methylidene groups at positions 1, 4 and 7, respectively (the (1S,4R,4aR)-stereoisomer). It has the role of volatile oil component . It has the role of plant metabolite . It has the role of algal metabolite .  It is also related to or classified as sesquiterpene  . It is also related to or classified as octahydronaphthalenes .


The molecule <smiles>[Zn]</smiles> <smiles>[Zn]</smiles> is zinc atom. It has the role of micronutrient . It is also related to or classified as zinc group element atom .


The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> <smiles>[C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)OC</smiles> is A methyl glycoside that consists of methyl beta-D-galactoside having an alpha-L-rhamnosyl residue at the 2-position. A core disaccharide from the Streptococcus pneumoniae type 23F capsular polysaccharide antigen.  It is also related to or classified as beta-D-galactoside  . It is also related to or classified as methyl glycoside , disaccharide derivative .


The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)OCCCCCN)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)O)O</smiles> is a linear trisaccharide derivative consisting of beta-D-galactose, alpha-D-galactose and beta-L-rhamnose residues linked sequentially (1->2) and (1->3) with the rhamnose residue linked glycosidically to a 5-aminopentyl group. It is a trisaccharide derivative and a glycoside.


The molecule <smiles>C1[C@H]2[C@H](CO[C@@H]2C3=CC4=C(C=C3)OCO4)[C@H](O1)C5=CC6=C(C=C5)OCO6</smiles> is a lignan that consists of tetrahydro-1H,3H-furo[3,4-c]furan substituted by 1,3-benzodioxole groups at positions 1 and 4 (the 1S,3aR,4S,6aR stereoisomer). Isolated from Cinnamomum camphora, it exhibits cytotoxic activity. It has a role as an antineoplastic agent, a neuroprotective agent and a plant metabolite. It is a lignan, a member of benzodioxoles and a furofuran.


The molecule <smiles>C1C=C[C@@H]([C@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which stereocentre attached to the carboxylic acid group has S-configuration, while that attached to the amino group has R-configuration. It is an enantiomer of a (1R,6S)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6R)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.


The molecule <smiles>[Ni]</smiles> <smiles>[Ni]</smiles> is chemical element (nickel group element atom) with atomic number 28. It has the role of micronutrient . It has the role of epitope . It is also related to or classified as nickel group element atom , metal allergen .


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


The molecule <smiles>[Na+].[O-][As]=O</smiles> <smiles>[Na+].[O-][As]=O</smiles> is an inoganic sodium salt with formula with formula NaAsO2. It has the role of herbicide . It has the role of insecticide . It has the role of antibacterial agent . It has the role of rodenticide . It has the role of antineoplastic agent . It has the role of antifungal agent . It has the role of carcinogenic agent . It is also related to or classified as arsenic molecular entity , inorganic sodium salt .


The molecule <smiles>CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C</smiles> <smiles>CC1=CC(=C(N1)/C=C\2/C(=C/C(=C/3\C=C4C=CC=CC4=N3)/N2)OC)C</smiles> is obatoclax is a small molecule and a pan-inhibitor of Bcl-2 family proteins, with pro-apoptotic activity. GX015-070 is a selective antagonist of the BH3-binding groove of the Bcl-2 family proteins, which are frequently overexpressed in cancers including chronic lymphocytic leukemia (CLL). This agent induces/restores apoptosis in cancer cells by inhibiting apoptosis suppressors in multiple members of the Bcl-2 family simultaneously. (NCIt). It is also related to or classified as organic molecular entity .


The molecule <smiles>C1=C2NC=C(C2=CC=C1)CCNC(CC[NH3+])=O</smiles> <smiles>C1=C2NC=C(C2=CC=C1)CCNC(CC[NH3+])=O</smiles> is A beta-alanine derivative that is the amide obtained by formal condensation of the carboxy group of beta-alanine with the primary amino group of tryptamine; major microspecies at pH 7.3. It is also related to or classified as beta-alanine derivative , tryptamines .


The molecule <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)C(=O)OC(C)(C)C</smiles> <smiles>N1(CCC(CC1)(OC(N[C@H](C(N[C@H](C=O)C[C@H]2C(NCC2)=O)=O)CC(C)C)=O)CC=3C=CC=CC3)C(=O)OC(C)(C)C</smiles> is Tert-butyl 4-benzyl-4-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]carbamoyloxy]piperidine-1-carboxylate. It has the role of anticoronaviral agent . It is also related to or classified as leucine derivative .


The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H](C#N)C3=CC=CC=C3)O)O)O)O)O)OC(=O)/C=C/C4=CC=C(C=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O</smiles> is an anthemis glycoside that is found in the cyanogenic achenes of Anthemis altissima. It is an anthemis glycoside, an O-acyl carbohydrate, a disaccharide derivative and a nitrile. It derives from a trans-cinnamic acid.


The molecule <smiles>C/C/1=C/C[C@H]2[C@H](CC[C@@]2(C[C@H]3[C@@H]1CC[C@@]3(C)O)C)[C@@H](C)CCC=C(C)C</smiles> is a sesterterpenoid that is (7Z)-ophiobola-7,19-diene carrying a hydroxy substituent at position 3. It has a role as a fungal metabolite. It is a sesterterpenoid, a carbotricyclic compound and a tertiary alcohol.


The molecule <smiles>C[C@@]12CC3=C([C@](C(=N3)/C=C\\4/[C@H]([C@](/C(=C/5\\[C@@H]([C@@](C(=N5)/C=C(\\[N-]1)/C(=C2CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-])/[N-]4)(C)CC(=O)[O-])CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by deprotonation of the carboxy groups of cobalt-precorrin-5B; major species at pH 7.3. It is a conjugate base of a cobalt-precorrin-5B.


The molecule <smiles>CC(C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C=C3)Cl)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid substituted at position 2 by a 2-(4-chlorophenyl)-1,3-benzoxazol-5-yl group. It was used as a non-steroidal anti-inflammatory drug until 1982 when it was withdrawn from the market due to adverse side-effects including liver necrosis, photosensitivity, and carcinogenicity in animals. It has a role as a non-steroidal anti-inflammatory drug, an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, an antipyretic, a non-narcotic analgesic, a protein kinase C agonist, a hepatotoxic agent, an antipsoriatic and a nephrotoxin. It is a member of 1,3-benzoxazoles, a monocarboxylic acid and a member of monochlorobenzenes. It derives from a propionic acid.


The molecule <smiles>Nc1ccc(N)cc1</smiles> <smiles>Nc1ccc(N)cc1</smiles> is A phenylenediamine in which the amino functions are at positions 1 and 4 of the benzene nucleus. It has the role of reagent . It has the role of dye . It has the role of allergen . It has the role of hapten . It is also related to or classified as phenylenediamine  .


The molecule <smiles>C1=CC=C2C(=C1)C(CCNC3=CC=C(C=C3)N=C4C=CNC=C4)=CN2</smiles> <smiles>C1=CC=C2C(=C1)C(CCNC3=CC=C(C=C3)N=C4C=CNC=C4)=CN2</smiles> is serdemetan is an orally bioavailable HDM2 antagonist with potential antineoplastic activity. Serdemetan inhibits the binding of the HDM2 protein to the transcriptional activation domain of the tumor suppressor protein p53. By preventing this HDM2-p53 interaction, the proteasome-mediated enzymatic degradation of p53 is inhibited, which may result in the restoration of p53 signaling and thus the p53-mediated induction of tumor cell apoptosis. HDM2 (human homolog of double minute 2), a zinc finger protein, is a negative regulator of the p53 pathway; often overexpressed in cancer cells, it has been implicated in cancer cell proliferation and survival. It is also related to or classified as organic molecular entity .


The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC5CCCCC5</smiles> <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC4=C(C=C3)OCO4)[C@H](C)CO)C)CN(C)C(=O)NC5CCCCC5</smiles> is 1-[[(3S,9S,10R)-16-[[(1,3-benzodioxol-5-ylamino)-oxomethyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-3-cyclohexyl-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> <smiles>CC[C@H]1OC(=O)C[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)[C@@H](O[C@H]3C[C@@](C)(O)[C@@H](O)[C@H](C)O3)[C@@H]([C@H]2O)[NH+](C)C)[C@@H](CC=O)C[C@@H](C)C(=O)\C=C\C(\C)=C\[C@@H]1CO[C@@H]1O[C@H](C)[C@@H](O)[C@@H](OC)[C@H]1OC</smiles> is an organic cation that is the conjugate acid of tylosin, obtained by protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of tylosin . It is also related to or classified as organic cation , ammonium ion derivative .


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)C(=O)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)C(=O)C</smiles> is N-[(4R,7R,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. 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](CC1=CNC2=CC=CC=C21)C(=O)O</smiles> is the N-acetyl derivative of D-tryptophan. It is a D-tryptophan derivative and a N-acetyl-D-amino acid. It is a conjugate acid of a N-acetyl-D-tryptophanate. It is an enantiomer of a N-acetyl-L-tryptophan.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which both acyl groups are specified as linoleoyl. It has a role as a mouse metabolite. It is a 1,2-diacyl-sn-glycerol and a dilinoleoylglycerol. It derives from a linoleic acid. It is an enantiomer of a 2,3-dilinoleoyl-sn-glycerol.


The molecule <smiles>CC1=C(C(CCC1)(C)C)CCC(=O)C</smiles> is a methyl ketone in which the keto group is attached to a 2-(2,6,6-trimethylcyclohex-1-en-1-yl)ethyl group. It has a role as a member of oxidized luciferins. It is a methyl ketone and a Latia luciferin.


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


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


The molecule <smiles>[Co]</smiles> <smiles>[Co]</smiles> is A cobalt group element atom that has atomic number 27. It has the role of micronutrient . It is also related to or classified as cobalt group element atom , metal allergen .


The molecule <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> <smiles>CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O</smiles> is A beta-D-galactopyranosyl-(1->4)-N-acetyl-D-glucosamine having beta-configuration at the reducing end anomeric centre. It is also related to or classified as beta-D-Galp-(1->4)-D-GlcpNAc  .


The molecule <smiles>CCCCCCC(O)C\C=C/CCCCCCCC(O)=O</smiles> <smiles>CCCCCCC(O)C\C=C/CCCCCCCC(O)=O</smiles> is A hydroxy fatty acid that is (9Z)-octadec-9-enoic (oleic) acid carrying a hydroxy substituent at position 12. Its functional parent is oleic acid . It is a conjugate acid of (9Z)-12-hydroxyoctadec-9-enoate .  It is also related to or classified as homoallylic alcohol  . It is also related to or classified as long-chain fatty acid  . It is also related to or classified as secondary alcohol  . It is also related to or classified as hydroxy monounsaturated fatty acid , hydroxy fatty acid .


The molecule <smiles>C[C@H]1[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@@H]5[C@@]4(CC[C@@H](C5)N)C)C=N1</smiles> is a steroid alkaloid isolated from Wrightia javanica and has been shown to exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a steroid alkaloid, an organic heteropentacyclic compound, a primary amino compound and an organonitrogen heterocyclic compound.


The molecule <smiles>CC1=CC(=C(C=C1NC(=O)C2=C(C(=CC(=C2)I)I)O)Cl)C(C#N)C3=CC=C(C=C3)Cl</smiles> is an aromatic amide resulting from the formal condensation of the carboxy group of 3,5-diiodosalicylic acid with the amino group of aniline substituted at positions 2, 4, and 5 by methyl, (4-chlorophenyl)(cyano)methyl, and methyl groups respectively. It is a nitrile, a member of phenols, an organoiodine compound, a monocarboxylic acid amide, an aromatic amide and a member of monochlorobenzenes.


The molecule <smiles>C[C@@]12CCC[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)[C@H]5O)O)C(=O)O)OC2=O</smiles> is a C19-gibberellin, initially identified in Helianthus annuus. It differs from gibberellin A1 in the absence of an OH group at C-2 and the presence of a beta-OH at C-9 (all gibbane numbering). It has a role as a plant metabolite. It is a C19-gibberellin, a gibberellin monocarboxylic acid and a lactone.


The molecule <smiles>C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O</smiles> <smiles>C=CCC=1C=CC=C(\C(\[H])=N\N=C(\CN2CCN(CC2)CC3=CC=CC=C3)/O)C1O</smiles> is procaspase Activating Compound-1 VO-100 is an orally bioavailable procaspase activating compound-1 (PAC-1), with potential proapoptotic and antineoplastic activities. Upon administration, VO-100 binds to and forms a chelating complex with zinc (Zn) ions inside cells, which prevents the binding of Zn ions to procaspase-3 (PC3) and abrogates the Zn-mediated inhibition of PC3. This allows for the proteolytic autoactivation of PC3 into the active form caspase-3. This results in the selective caspase-3-mediated induction of apoptosis and cell death in cancer cells. In addition, VO-100 is able to cross the blood-brain-barrier (BBB). PC3, a Zn-inhibited proenzyme, is upregulated in a variety of cancer cell types, while its expression is minimal in normal healthy cells. It is also related to or classified as organic molecular entity .


The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO</smiles> <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=3OC(=CC(=O)C3C(O)=C2)C4=CC(OC)=C(O)C=C4)CO</smiles> is 3',8-Dimethoxyapigenin 7-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .


The molecule <smiles>CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C</smiles> <smiles>CC1=C(SC(=N1)NC(=O)C=CC2=CC=CC=C2)C(=O)N(C)C</smiles> is N,N,4-trimethyl-2-[(1-oxo-3-phenylprop-2-enyl)amino]-5-thiazolecarboxamide. It is also related to or classified as secondary carboxamide  . It is also related to or classified as tertiary carboxamide  . It is also related to or classified as cinnamamides .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(=O)OP(O)(=O)O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having alpha-D-glucopyranose as the sugar portion. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of dTDP-alpha-D-glucose(2-) . It is also related to or classified as dTDP-sugar  .


The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is a N-acyl-4-hydroxy-15-methylhexadecasphinganine in which the acyl group has 24 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.


The molecule <smiles>C[N+]1=CC=CC=C1/C=N/O.[Cl-]</smiles> is a pyridinium salt and an organic chloride salt. It has a role as a cholinesterase reactivator and a cholinergic drug. It contains a pralidoxime.


The molecule <smiles>CC(=CC[C@@]12C(=O)[C@@H]3C[C@@H]([C@@]14C(=C3)C(=O)C5=C(C=C(C=C5O4)O)O)C(O2)(C)C)C</smiles> is a polycyclic cage xanthone isolated from the stems of Cratoxylum cochinchinense and has been shown to exhibit cytotoxic activity against human colon cancer cell line. It has a role as a metabolite, an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic ketone, a polycyclic cage, a cyclic ether and a member of phenols.


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 (6S,7S,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>Oc1cccc2Cc3cccc(O)c3C(=O)c12</smiles> <smiles>Oc1cccc2Cc3cccc(O)c3C(=O)c12</smiles> is an anthracene compound derived by the substitution of -OH groups for hydrogen at C-1 and C-8, and with an oxo group at C-9. It has the role of antipsoriatic . Its functional parent is anthrone . It is also related to or classified as anthracenes .


The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C3=CN=CC=C3</smiles> is N-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(3-pyridinyl)methyl]-11-oxa-3,8-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>[As]</smiles> <smiles>[As]</smiles> is arsenic atom. It has the role of micronutrient .  It is also related to or classified as pnictogen  . It is also related to or classified as metalloid atom .


The molecule <smiles>CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2</smiles> <smiles>CCOC(=O)C=CC1=CN(N=C1)C2=CC=CC=C2</smiles> is 3-(1-phenyl-4-pyrazolyl)-2-propenoic acid ethyl ester. It is also related to or classified as pyrazoles , ring assembly .


The molecule <smiles>[C-]#[N+]S</smiles> is a hydracid and a one-carbon compound. It is a conjugate acid of a thiofulminate. It is a tautomer of a thiofulminic acid.


The molecule <smiles>P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> <smiles>P(OC[C@@H](CO)OC(CCCCCCC/C=C\CC(CCCCCC)O)=O)(=O)(OCC[N+](C)(C)C)[O-]</smiles> is A 2-acyl-sn-glycero-3-phosphocholine in which the acyl group is specified as (9Z)-12-hydroxyoctadec-9-enoyl. Its functional parent is (9Z)-12-hydroxyoctadec-9-enoic acid . It is also related to or classified as ricinoleoyl-sn-glycero-3-phosphocholine  . It is also related to or classified as 2-acyl-sn-glycero-3-phosphocholine  .


The molecule <smiles>C[C@H](C(=O)O)NC(=O)CCCP(=O)(O)OC1=CC=C(C=C1)[N+](=O)[O-]</smiles> is an N-[4-(4-nitrophenylphospho)butanoyl]alanine that has R at the chiral carbon. It has a role as an epitope. It is a N-[4-(4-nitrophenylphospho)butanoyl]alanine and a D-alanine derivative. It is an enantiomer of a N-[4-(4-nitrophenylphospho)butanoyl]-L-alanine.


The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)O)O)O)OC(=O)CCCCCCC/C=C\\C/C=C\\CCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 5-phosphate in which both phosphatidyl acyl groups are specified as linoleoyl. It derives from a linoleic acid. It is a conjugate acid of a 1,2-dilinoleoyl-sn-glycero-3-phospho-1D-myo-inositol 5-phosphate(3-).


The molecule <smiles>C[C@@H]1C(C2=C(O1)C=C(C3=C2OC(=C(C3=O)CC=C(C)C)C4=C(C=C(C=C4)O)O)O)(C)C</smiles> is a furochromene that is 8,9-dihydro-4H-furo[2,3-h]chromen-4-one substituted by a 2,4-dihydroxyphenyl group at position 2, a hydroxy group at position 5, methyl groups at positions 8, 9 and 9 and a prenyl group at position 3. It has been isolated from the twigs of Morus nigra and has been found to promote adipogenesis. It has a role as a plant metabolite. It is an extended flavonoid, a trihydroxyflavone and a furochromene.


The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O</smiles> <smiles>COc1cc(O)c2c(c1)oc1ccc(O)c(O)c1c2=O</smiles> is A member of the class of  xanthones that is 9H-xanthen-9-one substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 6. It has been isolated from various species of the genus Swertia and has been found to exhibit antioxidant activities. It has the role of antioxidant . It has the role of plant metabolite . It is also related to or classified as polyphenol , aromatic ether , xanthones .


The molecule <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> <smiles>C\C=C(/NC(=O)c1csc(n1)-c1csc(n1)-c1ccc2-c3nc(cs3)C(=O)N[C@@H]([C@@H](C)O)C(=O)N\C(=C/C)c3nc(cs3)C(=O)N[C@H](C(C)C)c3nc(cs3)C(=O)N[C@@H](C(C)C)c3nc(cs3)-c2n1)C(=O)NC[C@H](C)O</smiles> is Thiocillin. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> <smiles>C[C@@H]1O[C@H](O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A L-fucopyranose with a beta-configuration at the anomeric position. It is also related to or classified as L-fucopyranose  .


The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12R)-12-hydroxyoctadec-9-enoic (ricinoleic) acid. Its functional parent is ricinoleic acid . It is a conjugate acid of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA  . It is also related to or classified as unsaturated fatty acyl-CoA , hydroxy fatty acyl-CoA .


The molecule <smiles>C[C@@H]1CCC[C@H](/C=C/C(=O)O[C@]23[C@@H](/C=C/C1)[C@@H](C(=C)[C@H]([C@H]2[C@@H](NC3=O)CC4=CC=CC=C4)C)O)O</smiles> is an organic heterotricyclic compound, that is a mycotoxin which is cell permeable an an inhibitor of cytoplasmic division by blocking the formation of contractile microfilaments. It has a role as a metabolite, a platelet aggregation inhibitor and a mycotoxin. It is a cytochalasin, an organic heterotricyclic compound, a lactam and a lactone.


The molecule <smiles>CCCC(C)CC(C)CC</smiles> is an alkane that is octane substituted by methyl groups at positions 3 and 5. Metabolite observed in cancer metabolism. It has a role as a human metabolite. It derives from a hydride of an octane.


The molecule <smiles>C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCC=C(C)C)C</smiles> is a 3beta-sterol that is zymosterol substituted by a 4alpha-methyl group. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is a 3beta-sterol and a cholestanoid. It derives from a zymosterol.


The molecule <smiles>[Se]C#N</smiles> <smiles>[Se]C#N</smiles> is nitridoselenidocarbon(.). Its functional parent is selenocyanic acid . It is also related to or classified as organic radical .


The molecule <smiles>COC1=CC=C(\C=C\C([O-])=O)C=C1OC</smiles> <smiles>COC1=CC=C(\C=C\C([O-])=O)C=C1OC</smiles> is A cinnamate that is the conjugate base of 3,4-dimethoxycinnamic acid resulting from the deprotonation of the carboxy group; Major microspecies at pH 7.3. It is also related to or classified as cinnamates .


The molecule <smiles>CCCCCCCC\C=C/CCCCCC(O)=O</smiles> <smiles>CCCCCCCC\C=C/CCCCCC(O)=O</smiles> is A C16 fatty acid having a (Z)-double bond at the 7-position; marker of early life stage mortality in trout and of physiologically active autotrophic bacteria in complex microbial communities. It is a conjugate acid of (7Z)-hexadecenoate . It is also related to or classified as hexadecenoic acid .


The molecule <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> <smiles>C[C@@H]1[C@H](CN(C(=O)C2=CC=CC(=C2OCC[C@H]3CC[C@@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-39562. 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)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (5R,6S,9R)-14-[[anilino(oxo)methyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-8-carboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> <smiles>S(C(CCCCCCC/C=C\C[C@@H](CCCCCC)O)=O)CCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]1O[C@@H](N2C3=C(C(=NC=N3)N)N=C2)[C@@H]([C@@H]1OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A monounsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z,12R)-12-hydroxyoctadec-9-enoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-)  . It is also related to or classified as long-chain fatty acyl-CoA(4-)  .


The molecule <smiles>C(CO)CO</smiles> is the simplest member of the class of propane-1,3-diols, consisting of propane in which one hydrogen from each methyl group is substituted by a hydroxy group. A colourless, viscous, water-miscible liquid with a high (210℃) boiling point, it is used in the synthesis of certain polymers and as a solvent and antifreeze. It has a role as a protic solvent and a metabolite.


The molecule <smiles>C[C@@H](C(=O)NCCCC[C@@H](C(=O)N[C@H](C)C(=O)N[C@H](C)C(=O)[O-])NC(=O)[C@@H](CCC(=O)[O-])NC(=O)[C@H](C)NC(=O)C(C)O[C@H]1[C@@H]([C@H](OC([C@@H]1NC(=O)C)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)[NH3+]</smiles> is trianion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamyl-N(6)-(L-alanyl)-L-lysyl-D-alanyl-D-alanine having anionic diphosphate and carboxy groups and a cationic amino group. It is a peptide anion and a nucleotide-sugar oxoanion.


The molecule <smiles>C1=CC=C2C=C(C=CC2=C1)CO</smiles> is a naphthylmethanol that is methanol in which one of the methyl hydrogens has been replaced by a (2-naphthyl) group. It has a role as a xenobiotic metabolite and a mouse metabolite.


The molecule <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> <smiles>CCCNC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3=CN=CC=C3)C4=CC=CC=C4)CO</smiles> is (2R,3R)-2-(hydroxymethyl)-6-[oxo(3-pyridinyl)methyl]-3-phenyl-N-propyl-1,6-diazaspiro[3.3]heptane-1-carboxamide. It is also related to or classified as benzenes , ring assembly , azetidines .


The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@@H]([C@@H](O)[C@H]1O)C(O)=O</smiles> is A purine nucleoside having adenine as the nucleobase and a carboxy group at C-5'. Its functional parent is adenine . It is a conjugate acid of adenin-9-yl riburonosate(1-) . It is also related to or classified as purine nucleoside .


The molecule <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> <smiles>O[C@@H]1[C@@H](COP(O)(O)=O)O[C@H]([C@@H]1O)[n+]1cccc(c1)C(O)=O</smiles> is A D-ribonucleotide having nicotinic acid as the nucleobase. It has the role of mouse metabolite . It has the role of Escherichia coli metabolite . It is a conjugate acid of nicotinate D-ribonucleotide(2-) . It is also related to or classified as nicotinic acid mononucleotide .


The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H](CO)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-serine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>C1=CC=C(C=C1)CC(CC(=O)O)C(=O)O</smiles> is a dicarboxylic acid consisting of succinic acid carrying a 2-benzyl substituent. It has a role as a bacterial xenobiotic metabolite. It derives from a succinic acid. It is a conjugate acid of a 2-benzylsuccinate(2-) and a (R)-2-benzylsuccinate.


The molecule <smiles>C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC</smiles> <smiles>C12=C(N=C(N=C1N(C(=C2C)C)C=3C(=CC(=CC3C)C)C)C)N(CCCC)CC</smiles> is A pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidin-4-amine which is substituted by methyl groups at positions 2, 5, and 6, by a mesityl group at position 7, and in which the amino substituent at position 4 has been substituted by ethyl and butyl groups. It is an antagonist of corticotropin-releasing factor 1 (CRF-1) receptors (Ki = 1 nM). It has the role of corticotropin-releasing factor receptor antagonist . It is also related to or classified as pyrrolopyrimidine , tertiary amino compound .


The molecule <smiles>C1CC2=CC=CC=C2[C@H]1NC3=C4C=CN(C4=NC=N3)[C@@H]5C[C@H]([C@H](C5)O)COS(=O)(=O)N</smiles> is a pyrrolopyrimidine that is 7H-pyrrolo[2,3-d]pyrimidine which is substituted by a (1S)-2,3-dihydro-1H-inden-1-ylnitrilo group at position 4 and by a (1S,3S,4S)-3-hydroxy-4-[(sulfamoyloxy)methyl]cyclopentyl group at position 7. It is a potent and selective NEDD8-activating enzyme inhibitor with an IC50 of 4.7 nM, and currently under clinical investigation for the treatment of acute myeloid leukemia (AML) and myelodysplastic syndromes. It has a role as an apoptosis inducer and an antineoplastic agent. It is a pyrrolopyrimidine, a secondary amino compound, a member of cyclopentanols, a sulfamidate and a member of indanes.


The molecule <smiles>CC(=CCCN)C</smiles> is an alkylamine that is pent-3-en-1-amine substituted by a methyl group ay position 4. It has a role as a metabolite. It is an alkylamine and an olefinic compound.


The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)O)O)O)O)O</smiles> is a D-glucopyranose 1-phosphate in which the anomeric centre has alpha-configuration. It derives from an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1-phosphate(2-).


The molecule <smiles>S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O</smiles> <smiles>S(CC(=O)N[C@]1(C(=O)[O-])[C@]2([C@](C(C(=O)N)=CN(C2)C)(C[C@@H]1O)[H])[H])(N)(=O)=O</smiles> is major species at pH 7.3. It is also related to or classified as N-acyl-L-amino acid .


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


The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=CC(=C3)F)C(=O)N(C[C@@H]1OC)C)C)CC4=C(C=CC(=C4)F)F</smiles> is N-[(4R,7S,8R)-5-[(2,5-difluorophenyl)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-fluorobenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O</smiles> <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=CC(=C(C2)OC)O)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid E; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .


The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> <smiles>C[C@@H](O)[C@H]([NH3+])C(=O)N[C@@H]([C@@H](C)O)C([O-])=O</smiles> is A dipeptide zwitterion resulting from transfer of a proton from the carboxy to the amino group of L-threonyl-L-threonine; major species at pH 7.3. It is also related to or classified as dipeptide zwitterion  .


The molecule <smiles>CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C</smiles> <smiles>CCOC(=O)C1=C(N(C(=NC(=O)C2=CC=C(S2)Cl)S1)C)C</smiles> is 2-[(5-chloro-2-thiophenyl)-oxomethyl]imino-3,4-dimethyl-5-thiazolecarboxylic acid ethyl ester. It is also related to or classified as aromatic carboxylic acid , thiazoles .


The molecule <smiles>CC(=O)OC1=CC2=C(S1)CC[NH+](C2)[C@@H](C3=CC=CC=C3F)C(=O)C4CC4</smiles> is an organic cation resulting from the protonation of the amino group of (S)-prasugrel. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a (S)-prasugrel. It is an enantiomer of a (R)-prasugrel(1+).


The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O)O[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)N)N</smiles> is a butirosin that consists of neamine in which is substituted at position 2 by a beta-D-ribofuranosyl and at position 4 by an (S)-2-hydroxy-4-aminobutyryl group. It has a role as an antimicrobial agent. It derives from a neamine. It is a conjugate base of a butirosin B(4+).


The molecule <smiles>CCCN(CCC)C(=O)[C@@H](CCC(=O)O)NC(=O)C1=CC=CC=C1</smiles> is the (R)-enantiomer of the racemic drug proglumide. It is a N(2)-benzoyl-N,N-dipropyl-alpha-glutamine and a D-glutamic acid derivative. It is an enantiomer of a (S)-proglumide.


The molecule <smiles>O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C</smiles> <smiles>O[C@@H]1[C@@]2([C@@]([C@@](C1)([H])[C@@H](C[C@@H](/C=C(/C(=O)O)\C)O)C)(CC(=O)C3=C2CC[C@@]4([C@@]3(CCC(=O)C4(C)C)C)[H])C)C</smiles> is A tetracyclic triterpenoid isolated from the spores of Ganoderma lucidum. It has the role of fungal metabolite . It is also related to or classified as 3-oxo-5alpha-steroid  .    It is also related to or classified as 11-oxo steroid  .   It is also related to or classified as 15alpha-hydroxy steroid  . It is also related to or classified as tetracyclic triterpenoid , dihydroxy monocarboxylic acid , 23-hydroxy steroid , steroid acid , alpha,beta-unsaturated monocarboxylic acid .


The molecule <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> <smiles>O1[C@@H](O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H](NC(=O)C)[C@@H](O)[C@H](O[C@@H]3O[C@@H]([C@@H](O)[C@H](O)[C@@H]3O)CO[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@@H]4O)CO)[C@H]1CO</smiles> is an alpha-D-Manp-(1->6)-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc in which the dimannopyranosyl group is attached to the diacetylchitobiose moiety by beta-(1->4) glycosidic bond. Its functional parent is beta-D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc . It is also related to or classified as alpha-D-Manp-(1->6)-?D-Manp-(1->4)-beta-D-GlcpNAc-(1->4)-D-GlcpNAc  .


The molecule <smiles>C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> <smiles>C[C@@H](NC(=O)OCCCc1cccc(c1)C(F)(F)F)c1cccc2ccccc12</smiles> is cinacalcet carbamate. Its functional parent is cinacalcet . Its functional parent is 3-[3-(trifluoromethyl)phenyl]propan-1-ol . It is also related to or classified as carbamate ester , (trifluoromethyl)benzenes .


The molecule <smiles>CC(C(O)=O)c1ccc(NCC(C)=C)cc1</smiles> <smiles>CC(C(O)=O)c1ccc(NCC(C)=C)cc1</smiles> is A substituted aniline that is ibuprofen in which the isobutyl group is replaced by a (2-methylprop-2-en-1-yl)amino group. A non-steroidal anti-inflammatory drug, it is used for treatment of inflammatory and rheumatic disorders. It has the role of non-steroidal anti-inflammatory drug . It has the role of non-narcotic analgesic . It has the role of antipyretic . It has the role of antirheumatic drug . It has the role of EC 3.1.1.4 (phospholipase A2) inhibitor . It has the role of cyclooxygenase 2 inhibitor . It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor . It is also related to or classified as monocarboxylic acid , amino acid , substituted aniline , secondary amino compound .


The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</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(=O)NC4=CC=CC=C4</smiles> is 1-[[(3S,9R,10S)-16-[[anilino(oxo)methyl]amino]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .


The molecule <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=C(C(=C(C2)OC)O)OC)=O)C([O-])=O)O</smiles> <smiles>C=1C=C(C=CC1C[C@](O)(C([O-])=O)[C@H](OC(/C=C/C=2C=C(C(=C(C2)OC)O)OC)=O)C([O-])=O)O</smiles> is conjugate base of cimicifugic acid J; major microspecies at pH 7.3. Its functional parent is (2R,3S)-piscidate .  It is also related to or classified as carboxylic acid anion  . It is also related to or classified as benzenes .


The molecule <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> <smiles>O[C@@H]1[C@@H](COP([O-])(=O)OP([O-])([O-])=O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside 5'-diphosphate(3-) arising from deprotonation of the diphosphate OH groups of uridine 5'-diphosphate (UDP); major species at pH 7.3. It has the role of Saccharomyces cerevisiae metabolite . It has the role of human metabolite . It is also related to or classified as nucleoside 5'-diphosphate(3-)  .


The molecule <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> <smiles>Cc1cn([C@H]2C[C@H](O)[C@@H](COP(O)(O)=O)O2)c(=O)[nH]c1=O</smiles> is the neutral species of thymidine 5'-monophosphate (2'-deoxythymidine 5'-monophosphate). It has the role of fundamental metabolite . It is a conjugate acid of dTMP(-) . It is also related to or classified as thymidine 5'-monophosphate .


The molecule <smiles>C1CN(CCC1O[C@@H](C2=CC=C(C=C2)Cl)C3=CC=CC=N3)CCCC(=O)O</smiles> is an ether that is (S)-(4-chlorophenyl)(pyridin-2-yl)methanol in which the hydroxyl hydrogen is substituted by a 1-(3-carboxypropyl)piperidin-4-yl group. A topical, selective and non-sedating histamine (H1) receptor antagonist used (as its benzenesulfonate salt) for treatment of itching associated with allergic conjunctivitis. It has a role as a H1-receptor antagonist and an anti-allergic agent. It is a member of pyridines, a monocarboxylic acid, a member of piperidines, an ether and a member of monochlorobenzenes. It is a conjugate base of a bepotastine(1+).


The molecule <smiles>C1=CC(=CC=C1C(=O)CC(=O)C2=C(C=C(C=C2)O)O)O</smiles> is a beta-diketone that is acetylacetone in which a 4-hydroxyphenyl group and a 2,4-dihydroxyphenyl group replace the two methyl groups. It is a beta-diketone, a member of resorcinols, a member of dihydrochalcones and an aromatic ketone. It is a conjugate acid of a licodione(1-).