mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>Cl.Cc1c(oc2c(cccc2c1=O)C(=O)OCCN1CCCCC1)-c1ccccc1</smiles> is the hydrochloride salt of flavoxate. It has the role of muscarinic antagonist. It has the role of parasympatholytic. It has the role of antispasmodic drug. It is also related to or classified as hydrochloride.
The molecule <smiles>O\N=C(/C(=O)N[C@H]1CN([C@@H](C([O-])=O)c2ccc(O)cc2)C1=O)c1ccc(O)cc1</smiles> is conjugate base of nocardicin E. It is a conjugate acid of nocardicin E(2-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>NCCCCC(N)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of lysine, arising from deprotonation of the carboxy group. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>O/C(/C/C=C\CCCCC)=C/C/C=C\C/C=C\CCCC(O)=O</smiles> is 12 Hydroxy arachidonic acid. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>C1COC(=O)N1/N=C/C2=CC=C(O2)[N+](=O)[O-]</smiles> is a member of the class of oxazolidines that is 1,3-oxazolidin-2-one in which the hydrogen attached to the nitrogen is replaced by an N-{[(5-nitro-2-furyl)methylene]amino} group. It has antibacterial and antiprotozoal properties, and is used in the treatment of giardiasis and cholera. It has a role as an EC 1.4.3.4 (monoamine oxidase) inhibitor, an antitrichomonal drug, an antiinfective agent and an antibacterial drug. It is a member of oxazolidines and a nitrofuran antibiotic.
The molecule <smiles>CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is 3-oxotetradecanoyl-CoA. It has the role of mouse metabolite. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It has the role of human metabolite. Its functional parent is myristoyl-CoA. Its functional parent is 3-oxotetradecanoic acid. It is a conjugate acid of 3-oxotetradecanoyl-CoA(4-). It is also related to or classified as 3-oxo-fatty acyl-CoA .
The molecule <smiles>O(C(CO)COC(CCCCCCC/C=C\CCCCCC)=O)C(CCCCCCC/C=C\CCCCCC)=O</smiles> is A 1,2-diglyceride in which the acyl groups at positions 1 and 2 are specified as (9Z)-hexadecenoyl. It has the role of Mycoplasma genitalium metabolite. Its functional parent is palmitoleic acid. It is also related to or classified as 1,2-diglyceride . It is also related to or classified as diacylglycerol 32:2 .
The molecule <smiles>O1C2=C(C(C=C1C)=O)C(=C3C(=CC(=CC3=C2)OC)O)O</smiles> is A member of the class of benzochromenones that is benzo[g]chromen-4-one carrying two additional hydroxy substituents at positions 5 and 6 as well as methyl and methoxy substituents at positions 2 and 8 respectively. An orange polyketide pigment that is a common intermediate in many different fungal biosynthetic pathways. It has the role of biological pigment. It has the role of EC 1.14.18.1 (tyrosinase) inhibitor. It has the role of fungal metabolite. It is a conjugate acid of rubrofusarin(1-). It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, benzochromenone.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H]([C@@H](/C=C/C=C/C=C\\C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 13R- and 14S-positions. It has a role as a human xenobiotic metabolite, an anti-inflammatory agent and a specialised pro-resolving mediator. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It is a conjugate acid of a (13R,14S)-dihydroxy-(4Z,7Z,9E,11E,16Z,19Z)-docosahexaenoate.
The molecule <smiles>O=C1N2[C@](O)(C(=O)N(C1=C)C)CC=3[C@H]2[C@@H](OC(=O)C)C=CC3</smiles> is Dichotocejpin B. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)N</smiles> is a UDP-amino sugar having 4-amino-4-deoxy-beta-L-arabinopyranose as the amino sugar component. It has a role as an Escherichia coli metabolite. It derives from a 4-amino-4-deoxy-beta-L-arabinopyranose. It is a conjugate acid of an UDP-4-amino-4-deoxy-beta-L-arabinopyranose(1-).
The molecule <smiles>C/C(=N\\OCC1=CC=CC=C1/C(=N\\OC)/C(=O)OC)/C2=CC(=CC=C2)C(F)(F)F</smiles> is the methyl ester of (2E)-(methoxyimino)[2-({[(E)-{1-[3-(trifluoromethyl)phenyl]ethylidene}amino]oxy}methyl)phenyl]acetic acid. A foliar applied fungicide for cereals which is particularly active against Ascomycetes, Deuteromycetes and Oomycetes It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is an oxime O-ether, an organofluorine compound, a methyl ester and a methoxyiminoacetate strobilurin antifungal agent.
The molecule <smiles>[Sb]</smiles> is antimony atom.  It is also related to or classified as pnictogen . It is also related to or classified as metalloid atom.
The molecule <smiles>C[NH+]1CCC[C@@H]1c1cccnc1</smiles> is the conjugate acid of (R)-nicotine arising from selective protonation of the tertiary amino group; major species at pH 7.3. It is a conjugate acid of (R)-nicotine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CC\C=C/CC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@@H](\C=C(/C)C(=O)OC)C1(C)C</smiles> is jasmolin II. It is also related to or classified as methyl ester . It is also related to or classified as pyrethrins .
The molecule <smiles>[H][C@]1(CC[C@@H](N)[C@@H](O[C@@H]2[C@@H](N)[C@H](O)[C@H](OC)[C@H]([C@H]2O)N(C)C(=O)CN)O1)[C@H](C)N</smiles> is an amino cyclitol glycoside that is L-chiro-inositol in which the hydroxy groups at positions 1, 4, and 6 are replaced by aminoacetyl)methylamino, amino, and methoxy groups, respectively, and in which the hydroxy group at position 3 is converted to the corresponding 2,6-diamino-2,3,4,6,7-pentadeoxy-beta-L-lyxo-heptopyranoside. The major component of fortimicin, obtained from Micromonospora olivasterospora. It is administered (as the sulfate salt) by intramuscular injection or intravenous infusion for the treatment of severe systemic infections due to sensitive Gram-negative organisms. It has the role of metabolite. It has the role of antibacterial agent.   It is also related to or classified as diol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as amino cyclitol glycoside, aminoglycoside antibiotic, primary amino compound.
The molecule <smiles>ClC1=C(Cl)C(=CC=C1)N1CCN(CCCCOC2=CC=C3CCC(=O)NC3=C2)CC1</smiles> is an N-arylpiperazine that is piperazine substituted by a 4-[(2-oxo-1,2,3,4-tetrahydroquinolin-7-yl)oxy]butyl group at position 1 and by a 2,3-dichlorophenyl group at position 4. It is an antipsychotic drug used for the treatment of Schizophrenia, and other mood disorders. It has the role of serotonergic agonist. It has the role of H1-receptor antagonist. It has the role of drug metabolite. It has the role of second generation antipsychotic. It is also related to or classified as dichlorobenzene .     It is also related to or classified as delta-lactam . It is also related to or classified as quinolone, aromatic ether, N-alkylpiperazine, N-arylpiperazine.
The molecule <smiles>C1=C(C(C=CN1C[C@@H](C([O-])=O)[NH3+])=O)O</smiles> is an amino acid zwitterion resulting from a transfer of a proton from the carboxy group to the amino group of L-mimosine; major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-D-galactopyranosyl residue at the O-1 position and a palmitoyl (hexadecanoyl) group attached to the nitrogen. It has a role as an epitope. It derives from an alpha-D-galactose.
The molecule <smiles>O=C(N)C1=C(N)C(O)=C(O)C(=C1)OC</smiles> is 2-amino-3,4-dihydroxy-5-methoxybenzamide. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9R,10S)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@H](C(=O)NC1=CC=C(C=C1)C(=O)NO)C1=CC=CC=C1</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of (2S)-3-methyl-2-phenylbutanoic acid with the amino group of 4-amino-N-hydroxybenzamide. It is a pan-HDAC inhibitor that was in clinical development for the treatment of hematological malignancies and solid tumours. It has the role of antineoplastic agent. It has the role of angiogenesis inhibitor. It has the role of EC 3.5.1.98 (histone deacetylase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzenes, hydroxamic acid.
The molecule <smiles>O1C=2C(=C(O)C=3C(C2)=CC(OC)=CC3OC)C(=O)C=C1C</smiles> is A benzochromenone that is rubrofusarin in which the hydroxy group at position 6 has been converted to the corresponding methyl ether. It has the role of Aspergillus metabolite. Its functional parent is rubrofusarin. It is a conjugate acid of rubrofusarin B(1-). It is also related to or classified as polyketide . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, naphtho-gamma-pyrone, benzochromenone.
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@H]([C@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[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)NC(=O)C)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)O)O)NC(=O)CCCCCCCC=CCCCCCCCC)O</smiles> is a sialotriaosylceramide that is N-acetyl-beta-D-galactosaminyl-(1->4)-alpha-N-acetylneuraminosyl-(2->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-N-acylsphingosine in which the acyl group on the sphingosine nitrogen is octadec-9-enoyl. A synthetic modification of the natural ganglioside GM2.
The molecule <smiles>CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)[C@H](C(=O)NCCC(=O)NCCSC(=O)CCC(=O)C4=CC=CC=C4C(=O)O)O</smiles> is a member of the class of acyl-CoAs that is the S-[4-(2-carboxyphenyl)-4-oxobutanoyl] derivative of coenzyme A. It has a role as an Escherichia coli metabolite. It derives from a 2-succinylbenzoic acid. It is a conjugate acid of a 4-(2-carboxyphenyl)-4-oxobutanoyl-CoA(5-).
The molecule <smiles>[O-][W]([O-])(=O)=O</smiles> is A divalent inorganic anion obtained by removal of both protons from tungstic acid. It is also related to or classified as tungsten oxoanion, divalent inorganic anion.
The molecule <smiles>C1(=NC=NC2=C1C(=NN2C3CCCC3)C=4C=NC=5NC=CC5C4)N</smiles> is A pyrazolopyrimidine that is 1H-pyrazolo[3,4-d]pyrimidine which is substituted by a cyclopentyl, 1H-pyrrolo[2,3-b]pyridin-5-yl, and amino groups at positions 1, 3 and 4, respectively. It is a dual inhibitor of tyrosine and phosphoinositide kinases and exhibits anti-cancer properties. It has the role of antineoplastic agent. It has the role of tyrosine kinase inhibitor. It has the role of EC 2.7.1.137 (phosphatidylinositol 3-kinase) inhibitor. It is also related to or classified as cyclopentanes, aromatic amine, pyrazolopyrimidine, pyrrolopyridine.
The molecule <smiles>O([C@H]1C(O)C(O)[C@@H](OC1)OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Kaempferol 3-rhamnosyl-(1->4)-xyloside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)=CCc1c(O)cc2occ(-c3ccc(O)cc3O)c(=O)c2c1O</smiles> is A member of the class of 7-hydroxyisoflavones that is 7-hydroxyisoflavone substituted by additional hydroxy groups at positions 5, 2' and 4' and a prenyl group at position 6. It has the role of metabolite. It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CC1=CC2=C(C=C1C=O)N(C3=NC(=NC(=O)C3=N2)[O-])C[C@@H]([C@@H]([C@@H](COP(=O)([O-])[O-])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 a conjugate base of an 8-formyl-8-demethylriboflavin 5'-phosphate.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@@H](O)C2</smiles> is typhasterol in which the oxygen atom of the keto group has been substituted by two hydrogen atoms. A member of a biosynthetic pathway to castasterone, it has been isolated from the primary roots of maize. Its functional parent is typhasterol. It is also related to or classified as sterol . It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3alpha-hydroxy steroid . It is also related to or classified as brassinosteroid, 23-hydroxy steroid, 22-hydroxy steroid.
The molecule <smiles>S(C1=CC=2C(C(=O)NC2C=C1)=O)(N3CCCCC3)(=O)=O</smiles> is 5-(Piperidin-1-ylsulfonyl)-1H-indole-2,3-dione. It has the role of anticoronaviral agent. It is also related to or classified as indoles.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2O)CO)O[C@@H]3[C@H]([C@@H](O[C@@H]([C@H]3O)CO)O[C@@H]4[C@H]([C@@H](O[C@@H]([C@H]4O)CO)O[C@@H]5[C@H]([C@@H](O[C@@H]([C@H]5O)CO)O[C@@H]6[C@H]([C@@H](O[C@@H]([C@H]6O)CO)O[C@@H]7[C@H]([C@@H](O[C@@H]([C@H]7O)CO)O[C@@H]8[C@H]([C@@H](O[C@@H]([C@H]8O)CO)O[C@@H]9[C@H]([C@@H](O[C@@H]([C@H]9O)CO)O[C@@H]%10[C@H]([C@@H](O[C@@H]([C@H]%10O)CO)O[C@@H]%11[C@H]([C@@H](O[C@@H]([C@H]%11O)CO)O[C@@H]%12[C@H]([C@@H](O[C@@H]([C@H]%12O)CO)O)O)O)O)O)O)O)O)O)O)O)O</smiles> is A (1->3)-beta-D-glucan consisting of 12 glucosyl residues linked in a linear sequence.  It is also related to or classified as oligosaccharide . It is also related to or classified as (1->3)-beta-D-glucan.
The molecule <smiles>CCCCCCC/C=C\\CCCCCCCC(=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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (9Z)-heptadecenoyl-CoA. It is a conjugate base of a (9Z)-heptadecenoyl-CoA.
The molecule <smiles>O1C=2C=C3C(=CC2OC)CCN([C@H]3CC4=CC=C(OC=5C=C(C[C@@]6(N(CCC=7C6=C1C(O)=C(OC)C7)C)[H])C=CC5OC)C=C4)C</smiles> is A bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has the role of antioxidant. It has the role of antineoplastic agent. It has the role of neuroprotective agent. It has the role of anti-HIV-1 agent. It has the role of anti-inflammatory agent. It has the role of plant metabolite.   It is also related to or classified as macrocycle . It is also related to or classified as bisbenzylisoquinoline alkaloid, aromatic ether.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O</smiles> is a monosaccharide derivative that is trans-chalcone substituted by hydroxy groups at positions 2' and 4' and a beta-D-glucopyranosyloxy group at position 4 respectively. It has a role as an antineoplastic agent and a plant metabolite. It is a member of chalcones, a member of resorcinols, a beta-D-glucoside and a monosaccharide derivative. It derives from a trans-chalcone.
The molecule <smiles>C1=CC(=CC=C1CCCC(=O)O)N(CCCl)CCCl</smiles> is a monocarboxylic acid that is butanoic acid substituted at position 4 by a 4-[bis(2-chloroethyl)amino]phenyl group. A chemotherapy drug that can be used in combination with the antibody obinutuzumab for the treatment of chronic lymphocytic leukemia. It has a role as an alkylating agent, a carcinogenic agent, an antineoplastic agent, an immunosuppressive agent and a drug allergen. It is a nitrogen mustard, an organochlorine compound, an aromatic amine, a tertiary amino compound and a monocarboxylic acid.
The molecule <smiles>COc1cc2CCN(C)[C@H](Cc3ccc(Oc4cc(C[C@H]5N(C)CCc6cc(OC)c(OC)cc56)ccc4O)cc3)c2cc1OC</smiles> is A bisbenzylisoquinoline alkaloid resulting from the formal oxidative dimerisation of 4-{[(1R)-6,7-dimethoxy-2-methyl-1,2,3,4-tetrahydroisoquinolin-1-yl]methyl}phenol by attachment of the phenolic oxygen of one molecule to the benzene ring of the second (ortho to the phenolic hydroxy group of the latter). It has the role of plant metabolite.   It is also related to or classified as phenols . It is also related to or classified as bisbenzylisoquinoline alkaloid, isoquinolines, aromatic ether, tertiary amino compound.
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C(OC)C=C3C([C@]24[C@@H](O[C@@H](C4)C(O)(C)C)[C@@]5([C@@]1(O)C(O)=C(C(=O)C5)C(=O)C)O)=O</smiles> is Seragakinone A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C1CC[C@]2(CN3CCOC3([C@]41[C@]5([C@@]6(CC[C@@]42[H])CC[C@@H](C5)C([C@H]6O)=C)[H])[H])C</smiles> is A organic heterohexacyclic compound and diterpene alkaloid isolated from Aconitum anthora. In solution, it is a 2:1 mixture of readily interconvertible epimers at position 20 (the carbon attached to both the nitrogen and an oxygen atom). It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as diterpene alkaloid, terpene alkaloid fundamental parent, organic heterohexacyclic compound.
The molecule <smiles>O[C@@H](C/C=C\CCCCC)\C=C/C=C\C\C=C\CCCC(O)=O</smiles> is 12S-hydroxy-5E,8Z,10Z,14Z-eicosatetraenoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>O([C@H]1[C@@H]([C@H]([C@@H]([C@@H](COC(=O)/C=C/C2=CC(=C(C=C2)O)OC)O1)O)O)O)[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3C4=C(C=C5C(=C4O)C(C=C(O5)C6=CC=C(C(=C6)OC)O)=O)O)CO)O)O</smiles> is A flavone C-glycoside consisting of isoscoparin having a 6-(E)-feruloylglucosyl residue attached at position 2''. It has the role of plant metabolite. Its functional parent is isoscoparin. It is also related to or classified as monomethoxyflavone . It is also related to or classified as polyphenol, trihydroxyflavone, flavone C-glycoside.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)([O-])O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O[C@H]2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)([O-])OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCC)O)O</smiles> is an inositol phosphomannosylinositol phosphophytoceramide(2-) having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It is a conjugate base of an Ins-1-P-6-Man-beta1-2-Ins-1-P-Cer(t18:0/24:0).
The molecule <smiles>O[C@@]12[C@H]3[C@@H]([C@@]4([C@](O)(CC3)C[C@@H](O)CC4)C)CC[C@@]1([C@H]([C@@H](OC(=O)C)C2)C=5C=CC(OC5)=O)C</smiles> is 5beta-hydroxybufotalin. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>CCC1=CC2=C(C(=C1O)CN3CCCCC3)OC=C(C2=O)C4=NC5=CC=CC=C5S4</smiles> is a chromone that is 3-(1,3-benzothiazol-2-yl)-8-(1-piperidinylmethyl)chromen-4-one bearing additional ethyl and hydroxy substituents at positions 6 and 7 respectively. It has a role as an antineoplastic agent and an EC 6.3.2.19 (ubiquitin--protein ligase) inhibitor. It is a member of benzothiazoles, a member of chromones, a member of piperidines and a member of phenols.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@@]34[H])[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C)[C@@]1(C)CC[C@H](O)C2</smiles> is A 3beta-hydroxy steroid that is teasterone lacking the oxo substituent at position 6. Its functional parent is teasterone. It is also related to or classified as (22S)-22-hydroxy C28-steroid .  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as brassinosteroid, 23-hydroxy steroid, 22-hydroxy steroid.
The molecule <smiles>[C@@H]1(O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)C(=O)O)O[C@H]2[C@H](OC([C@@H]([C@H]2O)O)O)C(=O)O</smiles> is A digalacturonic acid in which an alpha-D-galactopyranuronic acid unit is joined to a D-galactopyranuronic acid unit via an alpha-(1->4)-linkage. It is a conjugate acid of alpha-D-galacturonosyl-(1->4)-D-galacturonate(2-). It is also related to or classified as digalacturonic acid.
The molecule <smiles>C1[C@@]2([C@]3(CC[C@]4([C@]([C@@]3([C@@H](CC2=CC(C1)=O)O)[H])(CC[C@@]4([C@H](C)CCCC(C)C(O)=O)[H])[H])C)[H])C</smiles> is A cholestanoid that is cholest-4-en-26-oic acid substituted by an alpha-hydroxy group at position 7 and an oxo group at position 3. It is an intermediate metabolite in the bile acid synthesis. It has the role of human metabolite. It is a conjugate acid of 7alpha-hydroxy-3-oxo-4-cholestenoate.  It is also related to or classified as 7alpha-hydroxy steroid .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as monocarboxylic acid, steroid acid, cholestanoid.
The molecule <smiles>CC1(N(CC(O1)C2=CC=CO2)C(=O)C(Cl)Cl)C</smiles> is a member of the class of oxazolidines that is 2,2-dimethyl-1,3-oxazolidine which is substituted by a dichloroacetyl group at position 3 and by a furan-2-yl group at position 5. It is a member of furans, an organochlorine compound, a member of oxazolidines and a tertiary carboxamide.
The molecule <smiles>CC1=C(C(=CC=C1)C)N(CN2C=CC=N2)C(=O)CCl</smiles> is an organochlorine compound that is 2-chloroacetamide substituted by a 2,6-dimethylphenyl and a (1H-pyrazol-1-ylmethyl) group at the nitrogen atom. It has a role as an environmental contaminant, a xenobiotic and a herbicide. It is an aromatic amide, an organochlorine compound and a member of pyrazoles.
The molecule <smiles>CCN(CC)C(=O)[C@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C</smiles> is an ergoline alkaloid arising from formal condensation of lysergic acid with diethylamine. It has a role as a hallucinogen, a serotonergic agonist and a dopamine agonist. It is an ergoline alkaloid, an organic heterotetracyclic compound and a monocarboxylic acid amide. It derives from a lysergamide.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)C4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[[cyclohexyl(oxo)methyl]-methylamino]methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@H]1(C=2C3=C(C(C(C4=CC=C(O)C=C4)=CO3)=O)C=CC2[O-])[C@@H]([C@H]([C@H](O)[C@@H](CO)O1)O)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as C-glycosyl compound, hydroxyflavone, phenolate anion.
The molecule <smiles>C1=C(C=NC=C1)CO.OC([C@@H]([C@H](C(O)=O)O)O)=O</smiles> is nicotinyl alcohol tartrate. It is also related to or classified as pyridines, tartrate salt.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.