mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C=CC(C)(C)[C@]12C[C@]3([H])C(=[NH+]C4=CC=CC=C4C(N3[C@@]1([H])N(C5=CC=CC=C52)C(=O)C)=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>O=C(CN(C)C)NC1=NNC2=CC=C(C3=CN(CC4=CC=CC=C4)N=N3)C=C21</smiles> is A member of the class of indazoles that is 1H-indazole which is substituted by a (N,N-dimethylglycyl)nitrilo group and a 1-benzyl-1H-1,2,3-triazol-4-yl group at positions 3 and 5, respectively. It is a GSK-3beta, CDK1, CDK2, CSNK1G2 and CLK4 kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzenes, triazoles, indazoles, tertiary amino compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCOCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(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]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Na+].[O-]S(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is the sodium salt of sulcofuron. It has the role of epitope. It is also related to or classified as organochlorine insecticide, organic sodium salt, ureas.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCC(=O)O</smiles> is an EpDPE obtained by formal epoxidation across the 13,14-double bond of all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It has a role as a human xenobiotic metabolite. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a (4Z,7Z,10Z,16Z,19Z)-13,14-epoxydocosapentaenoate.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N)O</smiles> is d-Glucosylsphingosine in which the anomeric configuration of the glucosyl moiety is beta. It is a D-glucosylsphingosine and a beta-D-glucoside. It is a conjugate base of a beta-D-glucosylsphingosine(1+).
The molecule <smiles>OC(CSC1=C2C(C=C(C3=CC=C(SC)C=C3)S2)=NC=N1)=O</smiles> is A thienopyrimidine that is thieno[3,2-d]pyrimidine which is substituted by a (carboxymethyl)sulfanediyl group at position 4 and by a 4-(methylsulfanyl)phenyl group at position 6. It is a STK17B kinase inhibitor. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor. It is also related to or classified as thienopyrimidine . It is also related to or classified as monocarboxylic acid, sulfur-containing carboxylic acid, aryl sulfide, biaryl.
The molecule <smiles>C[C@@H]1C[C@]2(C(=CC1=O)CC[C@@H]3[C@@]2([C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)COC(=O)C)O)C)O)F)C</smiles> is a steroid ester that is pregn-4-en-21-yl acetate substituted by a fluoro group at position 9, hydroxy groups at positions 11 and 17 and oxo groups at positions 3 and 20 respectively. It is a fluorinated steroid, a steroid ester, an acetate ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 20-oxo steroid and a tertiary alpha-hydroxy ketone. It derives from a hydride of a pregnane.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](C[C@H]3[C@H](O2)[C@H]([C@@H]([C@]4([C@H](O3)[C@H]([C@@H]([C@]5(O4)CCCO5)C)C)O)O)C)O[C@H]6COC(O[C@@H]6C1)CC(=O)O</smiles> is a polycyclic ether comprising a linear sequence of sequence of five trans-fused oxacycles and one spiro-fused tetrahydrofuran ring. It has a role as a hapten. It is a polycyclic ether and a cyclic acetal.
The molecule <smiles>[H][C@@]12[C@@H](O)[C@H](O)C(C)(C)[C@]11O[C@@](C)(O[C@@H]1CC1=CC=CC(C)=C1)[C@@H]2C</smiles> is A diterpenoid isolated from the leaves of Rhododendron molle. It has the role of EC 3.1.3.48 (protein-tyrosine-phosphatase) inhibitor. It has the role of plant metabolite. It is also related to or classified as diol . It is also related to or classified as toluenes, cyclic ether, tricyclic diterpenoid.
The molecule <smiles>Oc1ccc(CCC(=O)c2c(O)cc(O)cc2O)cc1</smiles> is A member of the class of dihydrochalcones that is dihydrochalcone substituted by hydroxy groups at positions 4, 2', 4' and 6'. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is dihydrochalcone. It is also related to or classified as dihydrochalcones.
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</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-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>C1(=CC=CC=C1)CC[NH2+]C(C(C)=O)C</smiles> is major species at pH 7.3. It is a conjugate acid of 3-(phenethylamino)-butan-2-one. It is also related to or classified as volatile organic compound, benzenes, secondary amino compound, methyl ketone.
The molecule <smiles>C[C@H]1C/C=C/[C@H]2[C@@H](C(=C([C@@H]3[C@@]2(C(=O)C[C@H]4[C@H]1C(=C(C4=O)O)C)C(=O)N[C@H]3CC5=CNC6=CC=CC=C65)C)C)O</smiles> is a cytochalasan alkaloid found in Chaetomium globosum. It has a role as a Chaetomium metabolite. It is a cytochalasan alkaloid, a member of indoles and a macrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(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 23 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)NC1=CC2=C(C=C1)C(=CC(=O)O2)C(F)(F)F)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)C</smiles> is a tetrapeptide obtained by formal condensation of the C-terminal carboxy group of Ac-Tyr-Val-Ala-Asp with the amino group of 7-amino-4-trifluoromethylcoumarin. It has a role as a protease inhibitor. It is a tetrapeptide, a member of acetamides, a member of coumarins and an organofluorine compound. It derives from a 7-amino-4-(trifluoromethyl)coumarin.
The molecule <smiles>[Cl-].C[C@H](C[N+](C)(C)C)OC(N)=O</smiles> is the (R)-enantiomer of bethanechol chloride. It is also related to or classified as bethanechol chloride .
The molecule <smiles>C1(=NC(=O)NC(=O)N1)C(=O)N</smiles> is 4,6-dioxo-1H-1,3,5-triazine-2-carboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(5S,6S,9S)-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]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1C(=CC=C(C1)C)NC(=O)C</smiles> is A member of the class of toluenes that is 4-aminotoluene in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. Its functional parent is p-toluidine. It is also related to or classified as acetamides, toluenes.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O)OS(=O)(=O)O</smiles> is a member of the class of cinnamic acids that is ferulic acid in which the phenolic hydrogen has been replaced by a sulfo group. It has a role as a human xenobiotic metabolite and a rat metabolite. It is an aryl sulfate, a member of cinnamic acids and a monomethoxybenzene. It derives from a ferulic acid. It is a conjugate acid of a ferulic acid 4-sulfate anion.
The molecule <smiles>CC1(CCC2=C(O1)C=CC3=C2OC4=C3C(=O)OC5=C4C=CC(=C5)O)C</smiles> is a member of the class of coumestans that is coumestan substituted by a hydroxy group at position 3 and a 2,2-dimethylpyran group across positions 9 and 10. It has a role as a plant metabolite. It is a member of coumestans, a member of phenols and a delta-lactone. It derives from a coumestan.
The molecule <smiles>O=C1C(=C(OC)C(C(=O)[C@@H](CC)C)=C([C@]1(O)C)N)C[C@@]2(C(OC)=CC(=O)[C@](C2=O)(OC(=O)[C@@H](CC)C)C)C</smiles> is Gilluone B.  It is also related to or classified as quinone . It is also related to or classified as benzoquinones.
The molecule <smiles>COc1ccc(cc1)C([O-])=O</smiles> is A  methoxybenzoate that is the conjugate base of 4-methoxybenzoic acid. It has the role of plant metabolite. Its functional parent is benzoate. It is also related to or classified as methoxybenzoate.
The molecule <smiles>C1(=C(C=CC=C1)NC(=O)C)O</smiles> is A member of the class of phenols that is 2-aminophenol in which one of the hydrogens attached to the amino group has been replaced by an acetyl group. A positional isomer of paracetamol which possesses anti-inflammatory, anti-arthritic and anti-platelet aggregation properties. It has the role of antineoplastic agent. It has the role of antirheumatic drug. It has the role of platelet aggregation inhibitor. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of xenobiotic metabolite.  It is also related to or classified as phenols . It is also related to or classified as acetamides.
The molecule <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C/C([O-])=O</smiles> is 4-maleylacetoacetate. It has the role of human metabolite. Its functional parent is oct-2-enedioate. It is also related to or classified as oxo dicarboxylate.
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> is N-[(4S,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[C@H]1CC[C@H]([C@H]2[C@]13[C@@H]2[C@@](CC3)(C)O)C(C)C</smiles> is a sesquiterpenoid consisting of octahydro-1H-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3S,3aR,3bR,4S,7S,7aR diastereomer). It is a carbotricyclic compound, a sesquiterpenoid and a tertiary alcohol.
The molecule <smiles>C[N+]1(CCCCC1C(=O)[O-])C</smiles> is an ammonium betaine that is pipecolic acid zwitterion with methyl groups substituted for the two hydrogens at the nitrogen. It is found in in fruits, seeds, and leaves of orange, lemon, and bergamot. It has a role as a plant metabolite.
The molecule <smiles>COC1=CC=C(C[C@H]([NH3+])C([O-])=O)C=C1O</smiles> is an aromatic L-alpha-amino acid zwitterion resulting from transfer of a proton from the carboxy to the amino group of 4-O-methyl-L-dopa. Major species at pH 7.3. It is also related to or classified as aromatic L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(C1=CC=NC(N2CCN(CC2)C)=C1)NC3=NC=C(SCC4=NC=C(C(C)(C)C)O4)S3</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of 2-(4-methylpiperazin-1-yl)pyridine-4-carboxylic acid with the amino group of 5-{[(5-tert-butyl-1,3-oxazol-2-yl)methyl]sulfanyl}-1,3-thiazol-2-amine. A CDKL2 inhibitor (Kd = 63nM). It has the role of EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as organic sulfide . It is also related to or classified as pyridines, 1,3-thiazoles, 1,3-oxazoles, N-methylpiperazine.
The molecule <smiles>COC(CC(OC)[C@@]1(O)C[C@@H](O)[C@H](O[C@@H]1C)O[C@@H]1[C@@H](O)CO[C@H](O)[C@H]1O)C(O)C(O)C(O)CO</smiles> is A glycosylxylose derivative that comprises the highly antigenic lipooligosaccharide, LOS-III, epitope of Mycobacterium gastri. It is also related to or classified as glycosylxylose derivative.
The molecule <smiles>CC1=NC=C(C(=C1[O-])C(=O)O)CO</smiles> is a pyridoxate that is the conjugate base of 4-pyridoxic acid, obtained by deprotonation of the carboxy group. It has a role as a human metabolite. It derives from an isonicotinate. It is a conjugate base of a 4-pyridoxic acid.
The molecule <smiles>C/C/1=C\\CCC(/C=C/C(CC1)C(C)C)(C)O</smiles> is a germacrane sesquiterpenoid that is germacrene D in which the exocyclic double bond has undergone formal addition of water to afford the corresponding tertiary alcohol. It has a role as a volatile oil component and a plant metabolite. It is a germacrane sesquiterpenoid, a tertiary allylic alcohol, an alicyclic compound and an olefinic compound.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-fluorophenyl)-3-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H](C(NC)=O)(NC([C@H](CCCC=1C=CC=CC1)[C@@H](N(O)C=O)C)=O)C(C)(C)C</smiles> is A L-valine derivative that is 3-methyl-L-valine in which carboxy OH group is replaced by a methylnitrilo group and the one of the amino hydrogens is replaced by a (2R)-2-{(1S)-1-[formyl(hydroxy)amino]ethyl}-5-phenylpentanoyl group. It is a potent MMP9 and ADAM10 metalloprotease inhibitor with IC50 of 2.5 and 5.3 nM, respectively. It has the role of antineoplastic agent. It has the role of matrix metalloproteinase inhibitor. It has the role of EC 3.4.24.* (metalloendopeptidase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as aldehyde . It is also related to or classified as hydroxylamines, L-valine derivative.
The molecule <smiles>CC(C)CC(=O)C([O-])=O</smiles> is A 2-oxo monocarboxylic acid anion that is the conjugate base of 4-methyl-2-oxopentanoic acid. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. Its functional parent is valerate.  It is also related to or classified as 2-oxo monocarboxylic acid anion . It is also related to or classified as branched-chain keto acid anion.
The molecule <smiles>CCCCC/C=C\\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 polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate functions of (2E,4Z)-deca-2,4-dienoyl-CoA; major species at pH 7.3. It is a (2E,4Z)-dienoyl-CoA(4-), a polyunsaturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,4Z)-deca-2,4-dienoyl-CoA.
The molecule <smiles>CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O)C=C(C=C2C)C5=NC6=CC=CC=C6N5C</smiles> is a member of the class of benzimidazoles used widely in the treatment of hypertension. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor, a xenobiotic and an environmental contaminant. It is a member of biphenyls, a member of benzimidazoles and a carboxybiphenyl.
The molecule <smiles>O([C@@H]1[C@H]([C@@H](O[C@@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@]4(O[C@]([C@@H]([C@H](C4)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(O)=O)O)NC(C)=O)CO)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5CO)O)O)O)O)[C@]6(O[C@]([C@@H]([C@H](C6)O)NC(C)=O)([C@@H]([C@@H](CO)O[C@]7(O[C@]([C@@H]([C@H](C7)O)NC(C)=O)([C@@H]([C@@H](CO)O)O)[H])C(=O)O)O)[H])C(=O)O</smiles> is A branched amino heptasaccharide  comprising a beta-D-galactosyl-(1->4)-beta-D-glucose disaccharide, the galactosyl residue of which carries an N-acetyl-alpha-neuraminyl-(2->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-galactosaminyl trisaccharide unit and an N-acetyl-alpha-neuraminyl-(2->8)-N-acetyl-alpha-neuraminyl disaccharide unit through (2->4) and (2->3) linkages respectively. It corresponds to the carbohydrate portion of ganglioside GT1b. It is also related to or classified as amino heptasaccharide, heptasaccharide derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC(C(CO)NC(C=1C(=C(C=CC1)O)O)=O)=O</smiles> is A serine derivative resulting from the formal condensation of the carboxy group of 2,3-dihydroxybenzoic acid with the amino group of serine. It has the role of siderophore. Its functional parent is 2,3-dihydroxybenzoic acid.   It is also related to or classified as phenols . It is also related to or classified as benzamides, serine derivative.
The molecule <smiles>OS(=O)(=O)c1cc(Cl)ccc1Oc1ccc(Cl)cc1NC(=O)Nc1ccc(Cl)c(Cl)c1</smiles> is an organochlorine pesticide consisting of 1,3-diphenylurea having chloro substituents at the 3-, 4- and 5'-positions and a 4-chloro-2-sulfophenoxy group at the 2'-position. It has the role of insecticide. It has the role of epitope. Its functional parent is 1,3-diphenylurea. It is a conjugate acid of sulcofuronate.  It is also related to or classified as dichlorobenzene . It is also related to or classified as phenylureas, arenesulfonic acid, organochlorine pesticide.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@@H]([C@H](O[C@@H]([C@H]2OP(=O)(O)O)[C@H](CO[C@@H]3[C@H]([C@H]([C@@H]([C@H](O3)[C@H](CO)O)O)O)O)O)O)O)O)O)O)O</smiles> is a trisaccharide derivative and oligosaccharide phosphate comprised of one alpha-D-glucopyranosyl and two L-glycero-alpha-D-manno-heptopyranosyl residues. The sequence is present in enterobacterial lipopolysaccharide from all E. coli, Salmonella and Shigella. It is an oligosaccharide phosphate and a trisaccharide derivative.
The molecule <smiles>CC1(C2CC(C1(C(=O)C2)C)O)C</smiles> is a cyclic monoterpene ketone that is camphor bearing a hydroxy substituent at position 6. It is a bornane monoterpenoid and a cyclic monoterpene ketone. It derives from a camphor.
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> is N-[(5R,6S,9R)-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>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C</smiles> is N-[(5R,6R,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)O</smiles> is A 2-hydroxy fatty acid that is (11Z)-icos-11-enoic acid which carries a hydroxy group at position 2. Its functional parent is (11Z)-icos-11-enoic acid. It is a conjugate acid of 2-hydroxygondoate. It is also related to or classified as 2-hydroxy fatty acid .  It is also related to or classified as long-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid.
The molecule <smiles>CC(C)NCC(C1=CC=C(C=C1)NS(=O)(=O)C)O</smiles> is a sulfonamide that is N-phenylmethanesulfonamide in which the phenyl group is sustituted at position 4 by a 1-hydroxy-2-(isopropylamino)ethyl group. It has both beta-adrenoreceptor blocking (Vaughan Williams Class II) and cardiac action potential duration prolongation (Vaughan Williams Class III) antiarrhythmic properties. It is used (usually as the hydrochloride salt) for the management of ventricular and supraventricular arrhythmias. It has a role as a beta-adrenergic antagonist, an anti-arrhythmia drug, an environmental contaminant and a xenobiotic. It is a member of ethanolamines, a secondary amino compound, a secondary alcohol and a sulfonamide. It is a conjugate base of a sotalol(1+).
The molecule <smiles>CCCCCCCC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,11Z)-icosadienoic acid. It is an unsaturated fatty acyl-CoA and a long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,11Z)-icosadienoyl-CoA(4-).
The molecule <smiles>COC1=C(O)C=C(CC[NH3+])C=C1</smiles> is A primary ammonium ion that is the conjugate acid of 4-methoxytyramine resulting from the protonation of the primary amino group; major microspecies at pH 7.3. It is a conjugate acid of 4-methoxytyramine. It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C)C(=O)NC4=C(ON=C4C)C</smiles> is (4R,7R,8S)-14-[[(4-chloroanilino)-oxomethyl]amino]-N-(3,5-dimethyl-4-isoxazolyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CNC</smiles> is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC(=O)C(N)Cc1ccc(cc1)[N+]([O-])=O</smiles> is A phenylalanine derivative that is methyl phenylalaninate substituted by a nitro group at position 4 on the benzene ring. Its functional parent is 4-nitrophenylalanine.  It is also related to or classified as alpha-amino acid ester . It is also related to or classified as phenylalanine derivative.
The molecule <smiles>P(O[C@@H]1[C@H](O[C@H]([C@@H]1O)N2C=NC=3C(=NC=NC32)N)COP(=O)(O[C@H]4[C@@H](O[C@@H]([C@H]4O)CO)N5C=NC=6C(NC(=NC65)N)=O)[O-])([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of Gp[2'-5']Ap[3']; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@@H]2[C@@H](C(=O)[C@]3([C@H]([C@]2(C=CC1=O)C)CC[C@@H]\\4[C@@]3(C[C@@H](/C4=C(/CCC=C(C)C)\\C(=O)O)OC(=O)C)C)C)OC(=O)C</smiles> is a steroid C-21 acid having a 29-nordammarane skeleton substituted with an acetoxy group at C-16 and oxo groups at C-3 and -7, with double bonds at C-1, -17(20) and -24. It has a role as a mycotoxin, an antibacterial agent and a fungal metabolite. It is a steroid acid, a monocarboxylic acid, a 3-oxo-Delta(1) steroid and an acetate ester. It is a conjugate acid of a helvolate. It derives from a hydride of a dammarane.