mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)CC4=CC=C(C=C4)C(F)(F)F</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3,5-dimethyl-4-isoxazolesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S(=O)(=O)(OC=1C(=O)O[C@](C1C2=CC=C(O)C=C2)(C(=O)OC)CC3=CC(=C(O)C=C3)CC=C(C)C)O</smiles> is Butyrolactone I 3-sulfate. It is also related to or classified as fatty acid ester .
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=CC=CC=C3F</smiles> is N-[(5R,6R,9S)-8-[(2-fluorophenyl)-oxomethyl]-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>CC(C)C1=C(C2=C(C(=O)C1=O)[C@]3(CCCC([C@@H]3C[C@H]2O)(C)C)C)O</smiles> is an abietane diterpenoid that is abieta-8,12-diene substituted by hydroxy groups at positions 7 and 12 and oxo groups at positions 11 and 14 (the 7alpha stereoisomer). It has a role as an antibacterial agent, an antineoplastic agent and a metabolite. It is an abietane diterpenoid, a secondary alcohol, a hydroxyquinone and a member of p-quinones.
The molecule <smiles>[H][C@]1(O[C@@](C[C@H](O)[C@H]1NC(C)=O)(O[C@H]1[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]2[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]3[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@H](O)O[C@@H]4CO)[C@H](O)[C@H]3O[C@@]3(C[C@H](O)[C@@H](NC(C)=O)[C@@]([H])(O3)[C@H](O)[C@H](O)CO)C(O)=O)[C@@H]2NC(C)=O)[C@@H]1O)C(O)=O)[C@H](O)[C@H](O)CO</smiles> is A branched amino hexasaccharide consisting of the linear sequence alpha-Neu5Ac-(2->3)-beta-D-Gal-(1->3)-beta-D-GalNAc-(1->4)-beta-D-Gal-(1->4)-beta-D-Glc having a Neu5Ac residue attached to a galactose via an alpha-(2->3) linkage. The oligosaccharide of ganglioside GD1a. It is also related to or classified as amino hexasaccharide.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#37, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>C[C@H]1CCC[C@@]2([C@@H](O2)C[C@H](NC(=O)C[C@@H](C(C(=O)[C@@H]([C@H]1O)C)(C)C)O)/C(=C/C3=CSC(=N3)C)/C)C</smiles> is a macrocycle that is a lactam analogue of epothilone B. Binds directly to beta-tubulin subunits on microtubules, leading to suppression of microtubule dynamics. It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a member of 1,3-thiazoles, a beta-hydroxy ketone, a lactam, a macrocycle and an epoxide.
The molecule <smiles>[H][C@@]1(C[C@H](O)[C@]([H])(O[C@H]2C[C@H](O)[C@]([H])(O[C@H]3C[C@H](O)[C@]([H])(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](C)O3)[C@@H](C)O2)[C@@H](C)O1)O[C@H]1CC[C@@]2(C)[C@]([H])(CC[C@]3([H])[C@]2([H])C[C@@H](O)[C@]2(C)[C@H](CC[C@]32O)C2=CC(=O)OC2)C1</smiles> is A cardenolide glycoside that is lanatoside C with the acetoxy group replaced by a hydroxy group. It has the role of metabolite. It has the role of anti-arrhythmia drug. It has the role of cardiotonic drug. It has the role of EC 3.6.3.9 (Na(+)/K(+)-transporting ATPase) inhibitor. It is also related to or classified as 12beta-hydroxy steroid, 14beta-hydroxy steroid, cardenolide glycoside, tetrasaccharide derivative.
The molecule <smiles>CCCCCCCCC1C(O1)CCCCCCCC(=O)O</smiles> is an epoxy fatty acid consisting of octadecanoic (stearic) acid with a single epoxide located between positions 9 and 10. It has a role as a human metabolite. It is a conjugate acid of a 9,10-epoxyoctadecanoate.
The molecule <smiles>CC(C)=CCc1cc(ccc1O)C(=O)Nc1c([O-])c2ccc(O[C@@H]3OC(C)(C)[C@H](O)[C@@H](O)[C@H]3O)c(C)c2oc1=O</smiles> is an organic anion obtained by selective deprotonation of the 4-hydroxy group on the chromene ring of desmethyldescarbamoylnovobiocin. It is also related to or classified as organic anion.
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-[(5S,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(=O)(CC[NH3+])N[C@@H](CCCC[NH3+])C(=O)[O-]</smiles> is A peptide cation that is the conjugate acid of beta-alanyl-L-lysine zwitterion, arising from the protonation of one of the amino groups. Major species at pH 7.3. It is a conjugate acid of beta-alanyl-L-lysine zwitterion. It is also related to or classified as peptide cation.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-(1'-sn-glycerol) in which the 1- and 2-acyl groups are specified as hexadecanoyl (palmitoyl) and (9Z)-octadec-9-enoyl (oleoyl) respectively. It has a role as a mouse metabolite. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phospho-(1'-sn-glycerol)(1-).
The molecule <smiles>O=C(O)CC(NC1=CC=C(C=O)C=C1)C(O)/C=C/C(O)C</smiles> is Obscurolide-C2. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OCCC(C(C(/C=C\C/C=C\C/C=C\C/C=C\CCCC(O)=O)([2H])[2H])([2H])[2H])([2H])[2H]</smiles> is 20-HETE-d6. It is also related to or classified as long-chain fatty acid . It is also related to or classified as deuterated fatty acid.
The molecule <smiles>CC1=CC(=C(N=C1)C2=N[C@](C(=O)N2)(C)C(C)C)C(=O)O</smiles> is a 5-methyl-2-[4-methyl-5-oxo-4-(propan-2-yl)-4,5-dihydro-1H-imidazol-2-yl]pyridine-3-carboxylic acid that has (R)-configuration. It is a conjugate acid of a (R)-imazapic(1-). It is an enantiomer of a (S)-imazapic.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#36-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>[H][N+]1(C=C(CC[C@@H]1O)C(N)=O)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is (S)-NADHX(1+). It is a conjugate acid of (S)-NADHX. It is also related to or classified as tetrahydronicotinamide adenine dinucleotide.
The molecule <smiles>CN(C)C1=CC=C(C=C1)C=C2C3=CC=CC=C3NC2=O</smiles> is a member of the class of oxindoles that is 3-methyleneoxindole in which one of the hydrogens of the methylene group has been replaced by a p-(dimethylamino)phenyl group. SU 4312 is a vascular endothelial growth factor (VEGF) receptor protein tyrosine kinase 1/2 and platelet derived growth factor (PDGF) receptor inhibitor. It also inhibits the neuronal nitric oxide synthase (NOS) and exhibits neuroprotection against NO-mediated neurotoxicity. It has a role as an angiogenesis inhibitor, an antineoplastic agent and a vascular endothelial growth factor receptor antagonist. It is a member of oxindoles, a tertiary amino compound and a substituted aniline.
The molecule <smiles>CCCCC(CC)CO</smiles> is A primary alcohol that is hexan-1-ol substituted by an ethyl group at position 2. It has the role of volatile oil component. It has the role of plant metabolite. It is also related to or classified as primary alcohol .
The molecule <smiles>CC(C)C(C1=CC=C(C=C1)Cl)C(=O)OC(C#N)C2=CC(=CC=C2)OC3=CC=CC=C3</smiles> is a carboxylic ester obtained by formal condensation between 2-(4-chlorophenyl)-3-methylbutyric acid and cyano(3-phenoxyphenyl)methanol. It has a role as a pyrethroid ester insecticide and a pyrethroid ester acaricide. It is a carboxylic ester, an aromatic ether and a member of monochlorobenzenes. It derives from a 2-(4-chlorophenyl)-3-methylbutyric acid.
The molecule <smiles>CCCCC\C=C/C=C/[C@@H](CCCCCCCC(O)=O)OO</smiles> is an HPODE (hydroperoxy-octadecadienoic acid) in which the double bonds are at positions 10 and 12 (E and Z geometry, respectively) and the hydroperoxy group is at position 9 (R configuration). Its functional parent is (10E,12Z)-octadecadienoic acid. It is a conjugate acid of 9(R)-HPODE(1-). It is also related to or classified as HPODE.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C=C(C(O)C(OC3=C(OC)C=C(C=C3OC)/C=C\CO)CO)C=C2)CO</smiles> is Citrusin B. It is also related to or classified as glycoside . It is also related to or classified as lignan .
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)CC3=CC=CC=C3C(=O)O</smiles> is 2-[[(5S,6R,9R)-14-acetamido-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(C1C(O)C(O)C(OC1C)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=CC=C4)C5OC(C(O)C(O)C5O)CO</smiles> is Galangin 3-[galactosyl-(1->4)-rhamnoside]. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>C(/C=C/[C@]([C@@]1([C@]2(CC[C@@]3([C@]4(CCC(C=C4CC[C@]3([C@@]2(CC1)[H])[H])=O)C)[H])C)[H])(C)[H])(=O)SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]5O[C@@H](N6C7=C(C(=NC=N7)N)N=C6)[C@@H]([C@@H]5OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O</smiles> is A steroidal acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (22E)-3-oxo-chola-4,22-dien-24-oyl-CoA; major species at pH 7.3. It is also related to or classified as steroidal acyl-CoA(4-) .
The molecule <smiles>O=C(NC1=C(O)C=C(COC)C(=C1)O)C</smiles> is 2,5-Dihydroxy-4-methoxymethyl-acetanilide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=C(C2)Cl)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(3,4-dichlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCCC(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 15-hydroxypentadecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 15-hydroxypentadecanoic acid. It is a conjugate acid of an oscr#26(1-).
The molecule <smiles>CN(C)C(=N)NC(=O)c1nc(Cl)c(N)nc1N</smiles> is 6-chloro-3,5-diaminopyrazine-3-carboxamide. It is also related to or classified as organochlorine compound . It is also related to or classified as pyrazines.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#36. Its functional parent is oscr#36. It is a conjugate acid of oscr#36-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=C(C(=C(C(=C1SC[C@@H](C(=O)O)N)O)O)SC[C@@H](C(=O)O)N)C[C@@H](C(=O)O)N</smiles> is an L-tyrosine derivative that is L-DOPA in which the hydrogens at positions 2 and 5 on the phenyl ring are replaced by cysteinyl groups. Found in the urine of patients with melanoma. It has a role as a human urinary metabolite. It is a S-conjugate, a S-organyl-L-cysteine, a L-tyrosine derivative, a tricarboxylic acid, a triamine, an aryl sulfide and a member of catechols. It derives from a L-dopa.
The molecule <smiles>CCCCC\C=C/C=C/[C@H](CCCCCCCC([O-])=O)OO</smiles> is A monocarboxylic acid anion obtained by removal of a proton from the carboxylic acid group of 9(S)-HPODE. It is also related to or classified as 9-HPODE(1-) .  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as HPODE(1-).
The molecule <smiles>CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)OC)C(=C)C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by a lavandulyl group at position 8, hydroxy groups at positions 5, 7 and 4' and a methoxy group at position 2'. Isolated from the roots of Sophora flavescens and Sophora leachiana, it exhibits antineoplastic and antimalarial activity. It has a role as a metabolite, an antineoplastic agent and an antimalarial. It is a monomethoxyflavanone, a trihydroxyflavanone and a member of 4'-hydroxyflavanones. It derives from a (2S)-flavanone.
The molecule <smiles>[H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])[C@H](C)CC1=C2CCC(=O)C1</smiles> is estran-3-one with a double bond between positions 5 and 10, and bearing both an ethynyl group and a hydroxy group at position 17 (R-configuration). A synthetic steroid hormone drug which acts as an agonist at all five type I steroid hormone receptors, it is used in the prevention of postmenopausal osteoporosis and for treatment of endometriosis. It has the role of bone density conservation agent. It has the role of hormone agonist. It is also related to or classified as 17beta-hydroxy steroid . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C</smiles> is 1-[[(3S,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4C</smiles> is (6S,7R,8R)-8-(hydroxymethyl)-4-(2-methylphenyl)sulfonyl-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(\C=C\C=C(C)\C=C\C1=C(C)C(=O)CCC1(C)C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)C(=O)CCC1(C)C</smiles> is A carotenone that consists of beta,beta-carotene bearing two oxo substituents at positions 4 and 4'. It has the role of biological pigment. It has the role of fungal metabolite. It has the role of Escherichia coli metabolite. It has the role of food colouring. It is also related to or classified as carotenone.
The molecule <smiles>O=C(O[C@@H]1OC[C@@H](O)[C@H](C1OC(=O)CCCCCCCCCCCCC(C)C)O)/C(=C/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C(=O)O)\C)\C)\C)/C)/C)/C</smiles> is Diapolycopenedioic acid xylosyl ester C. It is also related to or classified as triterpenoid .
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)COP(=O)(O)O)O</smiles> is a deoxyinosine phosphate that is 5'-inosinic acid in which the hydroxy group at position 2' by a hydrogen atom. It has a role as an Escherichia coli metabolite, a human metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a purine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyinosine phosphate. It derives from an IMP. It is a conjugate acid of a 2'-deoxyinosine 5'-phosphate(2-).
The molecule <smiles>O=C(O)C(N)CC=1C=CC=C(OC)C1</smiles> is A phenylalanine derivative that is phenylalanine substituted by a methoxy group at position 3 of the phenyl ring. It is also related to or classified as monomethoxybenzene, phenylalanine derivative.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion that is the conjugate base of oscr#36, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CC[C@H](/C=C/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a member of the class of resolvins that is (6E,8Z,11Z,14Z,16E)-icosapentaenoic acid carrying two hydroxy substituents at positions 5 and 18 (the 5S,18R stereoisomer). It has a role as an anti-inflammatory agent, a human xenobiotic metabolite and a rat metabolite. It is a resolvin, a diol, a secondary allylic alcohol and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a resolvin E2(1-).
The molecule <smiles>Cl[C@@]12C(=O)C3=C(O)C4=C5OCC(C4)=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=C5)C</smiles> is Napyradiomycin SR. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@H](O)[C@@H](O)[C@@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)[C@@H]3O[C@@H]([C@H](O[C@@H]4O[C@@H]([C@H](O)[C@H](O)[C@H]4O)CO)[C@H](O)[C@H]3O)CO</smiles> is A tetrasaccharide consisting of three beta-D-galactopyranosyl residues and a D-glucopyranosyl residue joined in sequence by three (1->4) glycosidic bonds. Its functional parent is beta-(1->4)-galactotriose. Its functional parent is beta-D-Galp-(1->4)-beta-D-Galp-(1->4)-D-Glcp. It is also related to or classified as tetrasaccharide .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)CN</smiles> is a sphingoid which is the 1-deoxymethylated derivative of 3-dehydrosphinganine. It derives from a 3-dehydrosphinganine. It is a conjugate base of a 1-deoxymethyl-3-dehydrosphinganine(1+).
The molecule <smiles>N=C=[Se]</smiles> is isoselenocyanic acid. It is a conjugate acid of selenocyanate. It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>O=C1N[C@](O)(C(OC)=N[C@@]1(OC)C(C)C)[C@H](O)C2=CC=CC=C2</smiles> is Terezine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C(=O)CN(C)C</smiles> is N-[(5S,6S,9R)-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]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[NH3+][C@H](Cc1ccccc1)C(O)=O</smiles> is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of D-phenylalanine. It is also related to or classified as phenylalaninium .
The molecule <smiles>O=C([O-])[C@@H](NC(CCC[NH3+])=O)CCCNC(=[NH2+])N</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide .
The molecule <smiles>O=C1C2=C(O)C3=C(OC)C=C(OC)C=C3C=C2O[C@H]([C@@H]1C)C</smiles> is (2S,3S)-5-hydroxy-6,8-dimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)c1ccc2ccccc2c1</smiles> is A naphthoic acid that is naphthalene carrying a carboxy group at position 2. It has the role of mouse metabolite. It has the role of xenobiotic metabolite. It is a conjugate acid of 2-naphthoate. It is also related to or classified as naphthoic acid.
The molecule <smiles>C[C@H]1C[C@H]([C@@H](NC1)[C@@H](C)C2=C(C3=C(C=C2)[C@@H]4CC=C5C[C@H](CC[C@@]5([C@H]4C3)C)O)C)O</smiles> is a piperidine alkaloid comprising the 14,15,16,17-tetradehydro derivative of veratraman having two hydroxy groups at the 3- and 23-positions. It derives from a hydride of a veratraman.
The molecule <smiles>CN(C)CCNC(=O)CCC1=[N+]2C(C=C1)=Cc1c(C)cc(C)n1[B-]2(F)F</smiles> is DND-26 dye. It has the role of fluorochrome. It is also related to or classified as BODIPY dye.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#35-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)NC(=O)C)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)O</smiles> is an amino trisaccharide that is 2-acetamido-2-deoxy-beta-D-glucopyranose in which the hydroxy groups at positions 4 and 6 have been converted into the corresponding 2-acetamido-2-deoxy-alpha-D-glucopyranosyl and alpha-L-fucopyranosyl derivatives, respectively. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide.
The molecule <smiles>C\C=C/CCC1CCCC(=O)O1</smiles> is A jasmolactone in which the double bond adopts a cis-configuration. It is also related to or classified as jasmolactone .
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC(=O)C2=C3CC[C@H]4C[C@H](CC[C@@]4([C@H]3CC[C@]12C)C)O</smiles> is a 3beta-hydroxysteroid consisting of 3beta-hydroxy-5alpha-cholest-8(14)-ene having an additional oxo group at the 15-position. It is a 3beta-hydroxy steroid and a 15-oxo steroid.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3)C)OC)C</smiles> is 1-[(5R,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(phenylmethyl)-11-oxa-3,8-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>C(=O)(N[C@@H](CCCNC(=[NH2+])N)C(=O)[O-])CC[NH3+]</smiles> is A peptide cation that is the conjugate acid of beta-alanyl-L-arginine, arising from the deprotonation of the carboxy group and protonation of both the primary amino and guanidino groups; major species at pH 7.3. It is a conjugate acid of beta-alanyl-L-arginine. It is also related to or classified as peptide cation.
The molecule <smiles>O(C[C@@H]([C@@H]([C@H](C([O-])=O)O)O)O)P([O-])(=O)[O-]</smiles> is an organophosphate oxoanion obtained by deprotonation of the carboxy and phosphate OH groups of 5-phospho-L-arabinonic acid. Major microspecies at pH 7.3. It is also related to or classified as 4-hydroxy monocarboxylic acid anion . It is also related to or classified as organophosphate oxoanion.
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> is 1-[(4S,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]-3-cyclohexylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1OC(NC(=O)CCCCC)=C(C)C([C@H]2N1CCC2)=O</smiles> is Cyclocarbamide B. It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CNC</smiles> is 1-(4-fluorophenyl)-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.