description stringlengths 19 1.04k | isomeric_smiles stringlengths 44 100 | labels int64 0 1 |
|---|---|---|
Beta-D-Glucopyranoside, 5-methyl-2-(1-methylethyl)phenyl is a terpene glycoside. | CCCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=CC(=O)NC2=O)O)O | 0 |
Menaquinol-7 is a menaquinol whose structure comprises a 2-methylbenzohydroquinone nucleus and a side chain of seven isoprenoid units. It has a role as an electron donor. | C1CC2=C(C[C@@H]1NS(=O)(=O)C3=CC=C(C=C3)F)C4=CC=CC=C4N2CCC(=O)O | 0 |
D-fructofuranose 1-phosphate is the furanose form of D-fructose 1-phosphate. It is a conjugate acid of a D-fructofuranose 1-phosphate(2-). | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])[O-])O)O.[Na+].[Na+] | 0 |
L-gulono-1,4-lactone is the furanose form of gulonolactone having L-configuration. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a L-gulonic acid. | CC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CC=CC=C2)CO | 0 |
Trovafloxacin is a 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to ris... | C[C@@H]1C[C@H]2[C@H]([C@H]([C@]3([C@H]1C=CC3=O)C)O)C(=C)C(=O)O2 | 0 |
Doxifluridine is a pyrimidine 5'-deoxyribonucleoside that is 5-fluorouridine in which the hydroxy group at the 5' position is replaced by a hydrogen. It is an oral prodrug of the antineoplastic agent 5-fluorouracil. Designed to circumvent the rapid degradation of 5-fluorouracil by dihydropyrimidine dehydrogenase in the... | CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)COC | 0 |
Dicloxacillin is a penicillin that is 6-aminopenicillanic acid in which one of the amino hydrogens is replaced by a 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]formyl group. It has a role as an antibacterial drug. It is a penicillin and a dichlorobenzene. It is a conjugate acid of a dicloxacillin(1-). | CCC1=C2CN3C(=CC(=C(C3=O)CO)[C@@](CC)(C(=O)[O-])O)C2=NC4=C1C=C(C=C4)O | 0 |
17-Methyl-5-alpha-androst-2-en-17-beta-ol is an androstanoid. | C1=CC2=C(C(=C1)O)C(=O)O[C@@H]2[C@H](C3=CC=C(C=C3)O)O | 0 |
1-beta-d-arabinofuranosyluracil 5'-monophosphate is a pyrimidine ribonucleoside monophosphate. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)NC(=O)C)CO)CO)O)O | 0 |
5-Androstene-3beta,16alpha-diol is a 3-hydroxy steroid. It has a role as an androgen. | CC1=CC2=C(C3=C([C@@H]([C@H]2O)O)C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC(=C5)O)O)OC)C(=C1C(=O)NC(C)C(=O)O)O | 0 |
6,7-dimethoxy-3-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3H-isobenzofuran-1-one is a member of isoquinolines. | CCCN1CCC2=C3[C@H]1CC4=C(C3=CC=C2)C(=C(C=C4)O)O | 0 |
Mitomycin A is a member of the family of mitomycins that exhibits antibiotic and antitumour properties as well as a high level of toxicity. It has a role as a toxin, an antimicrobial agent, an antineoplastic agent and an alkylating agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin A(1-). | CC(C)C1=C2[C@H]([C@@H]3[C@H]4[C@]([C@H]([C@H]5[C@@H]([C@@]4(C2=CC(=O)O1)C)O5)O)(C(=O)O3)C)O | 0 |
Mitomycin B is a member of the family of mitomycins that exhibits antibiotic and antitumour properties. It has a role as an antimicrobial agent and an antineoplastic agent. It is a mitomycin and an ether. It is a conjugate acid of a mitomycin B(1-). | CC(=CC(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C)C | 0 |
Uridine triacetate is an acetate ester that is uracil in which the three hydroxy hydrogens are replaced by acetate group. A prodrug for uridine, it is used for the treatment of hereditary orotic aciduria and for management of fluorouracil toxicity. It has a role as a prodrug, a neuroprotective agent and an orphan drug.... | CC(C)([C@@H]1CC2=C(O1)C(=C3C(=C2)C=CC(=O)O3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O | 0 |
Lurasidone is an N-arylpiperazine that is (3aR,4S,7R,7aS)-2-{[(1R,2R)-2-(piperazin-1-ylmethyl)cyclohexyl]methyl}hexahydro-1H-4,7-methanoisoindole-1,3(2H)-dione in which position N4 of the piperazine ring is substituted by a 1,2-benzothiazol-3-yl group. Lurasidone is used (generally as the hydrochloride salt) as an atyp... | CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O | 0 |
(S)-2-methyl-1-(4-methylisoquinoline-5-sulfonyl)-1,4-diazepane is a member of the class of isoquinolines that is the sulfonamide formed by the formal condensation of the sulfo group of 4-methylisoquinoline-5-sulfonic acid with the 1-amino group of (S)-2-methyl-1,4-diazepane. It has a role as an EC 2.7.11.1 (non-specifi... | CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O | 0 |
Eschscholtzidine is a heteropentacyclic isoquinoline alkaloid having a tertiary amino bridging group. It is an isoquinoline alkaloid, a tertiary amine and an organic heteropentacyclic compound. | COC1=CC=CC=C1[C@@H]2CC(=O)C3=C(C4=C(C=C3O2)OCO4)OC | 0 |
Quinaglute is a cinchona alkaloid. | C1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
D-glucopyranose 6-phosphate is a glucopyranose ring with a phosphate replacing the hydroxy in the hydroxymethyl group at position 6. It is a D-glucose 6-phosphate and a D-hexopyranose 6-phosphate. It is functionally related to a D-glucopyranose. It is a conjugate acid of a D-glucopyranose 6-phosphate(2-). | CC(C)[C@@](CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C=C2)OC)OC.Cl | 0 |
Chloramphenicol is an organochlorine compound that is dichloro-substituted acetamide containing a nitrobenzene ring, an amide bond and two alcohol functions. It has a role as an antimicrobial agent, an antibacterial drug, a protein synthesis inhibitor, an Escherichia coli metabolite, a Mycoplasma genitalium metabolite ... | C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(NC(=O)NC2=O)N)O)O)O)O | 0 |
1,2-dioctanoyl-sn-glycero-3-phosphate is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as octanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and an octanoate ester. It is a conjugate acid of a 1,2-dioctanoyl-sn-glycero-3-phosphate(2-). | C[C@H]1CCC[C@]2(C1=C[C@H]3[C@@H](C2)OC(=O)C3=C)C | 0 |
(+)-marmesin is a marmesin. It is an enantiomer of a nodakenetin. | CC(=CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=C(C=C(C=C3)O)O)C(=C)C)C | 0 |
Cantharidin is a monoterpenoid with an epoxy-bridged cyclic dicarboxylic anhydride structure secreted by many species of blister beetle, and most notably by the Spanish fly, Lytta vesicatoria. Natural toxin inhibitor of protein phosphatases 1 and 2A. It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibito... | CC1=C(C(=CC=C1)C)N([C@H](C)C(=O)OC)C(=O)CC2=CC=CC=C2 | 0 |
Deoxycorticosterone acetate is a corticosteroid hormone. | C(CC(=O)N[C@@H](CSC(=O)CCC(=O)O)C(=O)NCC(=O)O)[C@@H](C(=O)O)N | 0 |
Physostigmine is a carbamate ester and an indole alkaloid. It has a role as a miotic, an EC 3.1.1.8 (cholinesterase) inhibitor and an antidote to curare poisoning. | CN1CCC2=CC(=C(C=C2[C@@H]1CC3=CC=C(C=C3)O)O)OC | 0 |
D-prephenyl lactate is a carboxylic acid having D-lactic acid as the carboxylic acid component and a 3-hydroxycyclohexa-1,4-diene as the alcohol component. It is an oxo dicarboxylic acid and a lactate ester. It is functionally related to a (R)-lactic acid. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)COS(=O)(=O)O)O)O | 0 |
Alpha-L-Arap-(1->6)-beta-D-Glcp is a disaccharide that is beta-D-glucopyranose in which the hydroxy group at position 6 has been converted into the corresponding alpha-L-arabinopyranoside. It is functionally related to a beta-D-glucose and an alpha-L-arabinopyranose. | COC1=C(C=C2C(=C1)C(=O)N3[C@@H](CC[C@@H]3O)C=N2)O | 0 |
Alpha-maltose is a maltose that has alpha-configuration at the reducing end anomeric centre. | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C | 0 |
D-galactopyranose 1-phosphate is a D-galactose phosphate that consists of D-galactopyranose having a single phospho substituent located at the 1-position. It is an intermediate obtained during the the galactose metabolism. It has a role as a human metabolite and a fundamental metabolite. It is functionally related to a... | C([C@H]([C@H]([C@H](C(=O)CO)O)O)O)OP(=O)(O)O | 0 |
Carpetimycin D is a member of carbapenems. | C1C2=CC(=C(C=C2[C@H]3[C@@]1(COC4=C3C=CC(=C4O)O)O)O)O | 0 |
Bohemamine is a member of pyrrolizines. | CC(C)C[C@@H]1[C@H]2CC(C=C[C@]2(OC3=C(C(=C(C(=C13)O)C=O)O)C=O)C)C(C)C | 0 |
24,25-dihydrolanosterol is a 3beta-sterol formed from lanosterol by reduction across the C-24-C-25 double bond. It has a role as a human metabolite and a mouse metabolite. It is a 3beta-sterol and a tetracyclic triterpenoid. It is functionally related to a lanosterol. | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@]2([C@@]4(C1=CC(=O)C=C4)C)F)O)C)(C(=O)COC(=O)C)O | 0 |
Fluocortolone is a 21-hydroxy steroid. | C([C@@H]1[C@H]([C@@H]([C@@H](C(O1)O)O)O)O)OP(=O)(O)O | 0 |
Potassium sodium L-tartrate is the organic sodium and potassium salt of L-tartaric acid (mol ratio 1:1:1). It has a role as a laxative. It is a potassium salt and an organic sodium salt. It contains a L-tartrate(2-). | C[C@]12C[C@H](CC(=C)[C@@H]1C[C@H]3[C@@H](C2)OC(=O)C3=C)O | 0 |
19-Oxo-deoxycorticosterone is a 21-hydroxy steroid. | C[C@H](CCCC(C)C)[C@H]1CC=C2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C | 0 |
Ajugarin I is a butenolide. | CC(=O)N[C@@H]1[C@H](C[C@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)OC(=O)C | 0 |
Arctolide is a sesquiterpene lactone. | C[C@@H]1C[C@@H]2[C@@H]([C@@H](C(=O)O2)C)[C@@H]([C@]3([C@H]1C=CC3=O)C)OC(=O)C | 0 |
Obamegine is a member of isoquinolines and a bisbenzylisoquinoline alkaloid. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC=C4[C@@]3(CC[C@@H](C4)OC(=O)C5=CC=CC=C5)C)C | 0 |
5,6alpha-epoxy-5alpha-cholestan-3beta-ol is a 3beta-hydroxy steroid, an oxysterol and an epoxy steroid. It derives from a hydride of a 5alpha-cholestane. | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)[C@](C2)(C)CO | 0 |
21-Acetyloxy-17-hydroxypregna-1,4-diene-3,20-dione is a corticosteroid hormone. | CC1=CC2=C(C(=C1CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)C(=O)C([C@H]2O)(C)C | 0 |
17alpha-Methyl-17beta-hydroxyandrosta-4,6-dien-3-one is a 3-hydroxy steroid. It has a role as an androgen. | CC(C)C[C@@H](C(=O)NCC(=O)O)NC(=O)[C@@H]1CCCN1 | 0 |
3-methoxyestra-1,3,5(10)-trien-16beta-ol is a 16beta-hydroxy steroid that is estra-1,3,5(10)-trien-16beta-ol substituted by a methoxy group at position 3. It derives from a hydride of an estrane. | CC1=C(N(C2=NC(=O)NC(=O)C2=N1)C[C@@H]([C@@H]([C@@H](CO)O)O)O)C | 0 |
Tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (R)-configuration. A specific alpha1 adrenoceptor antagonist used (generally as its hydrochloride salt, tamsulosin hydrochloride) in the treatment of prostatic hyperplasia, chronic prostatitis, urinary retention, and help... | CC1=CC2=C(C=C1C)N(C3=C(N2)C(=O)NC(=O)N3)C[C@@H]([C@@H]([C@@H](COP(=O)(O)O)O)O)O | 0 |
Scopolin is a member of the class of coumarins that is scopoletin attached to a beta-D-glucopyranosyl residue at position 7 via a glycosidic linkage. It has a role as a plant metabolite. It is a monosaccharide derivative, a member of coumarins and a beta-D-glucoside. It is functionally related to a scopoletin. | CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
Amastatin is a tetrapeptide comprising (2S,3R)-3-amino-2-hydroxy-5-methylhexanoyl, L-valyl, L-valyl and L-aspartic acid units joined in sequence It has a role as a protease inhibitor and an EC 3.4.11.* (aminopeptidase) inhibitor. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C)C | 0 |
DUMP is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate having uracil as the nucleobase. It has a role as a metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a pyrimidine 2'-deoxyribonucleoside 5'-monophosphate and a deoxyuridine phosphate. It is a conjugate acid of a dUMP(2-). | C[C@@H]1C(C(=O)[C@]2(O1)C[C@@H]3[C@]([C@@H]2OC(=O)C)(C[C@@]45N3C(=O)[C@@](S4)(N(C5=O)C)CO)O)(C)C | 0 |
S-Decyl GSH is a peptide. | C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C | 0 |
Ubiquinol-7 is a ubiquinol in which the polyprenyl substituent is heptaprenyl. It is an ubiquinol and a polyprenylhydroquinone. | C[C@H]1C[C@@H](C(=O)[C@H](C1)[C@@H](CC2CC(=O)NC(=O)C2)O)C | 0 |
Izonsteride is an organonitrogen heterocyclic compound and an organic heterotricyclic compound. | C[C@@H]1CC[C@H](N2[C@H]1CC[C@@]3(C2)C[C@]4(CC[C@H]5[C@@H](CC[C@H](N5C4)C6=COC=C6)C)SC3)C7=COC=C7 | 0 |
(3bR,9bS)-6-hydroxy-9b-methyl-7-propan-2-yl-3,3b,4,5,10,11-hexahydronaphtho[2,1-e]isobenzofuran-1-one is an oxo steroid. | COC1=C(C=CC2=C1O[C@@H]3[C@H]2COC4=C3C=CC(=C4)O)O | 0 |
Plantagoside is a flavanone glycoside that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7, 4' and 5' and a beta-D-glucopyranosyloxy group at position 3' respectively. It has a role as a plant metabolite. It is a flavanone glycoside, a tetrahydroxyflavanone, a monosaccharide derivative, a beta-D-gluco... | COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Stemphyperylenol is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has a role as an antifungal agent and a fungal metabolite. It is an organic polycyclic compound, an aromatic ketone, a secondar... | C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@H](C3)C(=C)C4)C(=O)O)C(=O)O | 0 |
17-beta-Estradiol-3,17-beta-sulfate is a steroid sulfate. | CC(C)[C@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CCC[C@@H](C(=O)O)N | 0 |
Myrciacitrin II is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5 and 2', a methoxy group at position 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity aga... | C(CCN)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
9-Bromo-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione is a corticosteroid hormone. | C(CCN)C[C@@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
6alpha-Fluoro-17beta-hydroxyandrost-4-en-3-one propionate is a steroid ester. | C(CCN)C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
Propranolol glucuronide is a glucosiduronic acid. | CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C | 0 |
2-(glutathion-S-yl)-1,4-hydroquinone is a glutathione conjugate in which the thiol hydrogen of glutathione has been replaced by a 2,5-dihydroxyphenyl group. It has a role as a human xenobiotic metabolite and a nephrotoxic agent. It is a glutathione conjugate, an aryl sulfide and a member of hydroquinones. It is a conju... | C[C@@H]1[C@@H](C2=C([C@H](N1)C)C(=C(C=C2)C3=C(C4=C(C=C3)C=C(C=C4OC)C)O)O)O | 0 |
Gamma-Glutamylaspartic acid is a dipeptide. | C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)F | 0 |
D-ribosylnicotinate is conjugate base of D-ribosylnicotinic acid. It has a role as a human metabolite. It is a conjugate base of a D-ribosylnicotinic acid. | C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)C[C@@H](C4=CC(=O)C=C[C@]34C)F)O | 0 |
Indole-3-acetyl-epsilon-L-lysine is an alpha-amino acid. | C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)COC(=O)C)O | 0 |
21-Fluoro-11beta-hydroxypregn-4-ene-3,20-dione is a corticosteroid hormone. | CC(=O)N[C@@H](CCC(=O)N)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)N3CCC[C@@H]3C(=O)O | 0 |
6-dehydrotestosterone is a 17beta-hydroxy steroid that is testosterone that contains an additional double bond between positions 6 and 7. It is a 3-oxo-Delta(4) steroid, a 17beta-hydroxy steroid and an enone. It is functionally related to a testosterone. | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC=CC=C34 | 0 |
Arauridine is a N-glycosyl compound. It has a role as a metabolite. | C[C@@]12CCC[C@H]1[C@@H]3CCC4=C([C@H]3CC2)C=CC(=C4)O | 0 |
Adenosine 5'-phosphate disodium is an organic molecular entity. | C1=NN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
Carbenicillin disodium is an organic sodium salt. It contains a carbenicillin(2-). | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 |
17-Hydroxy-19-nor-17alpha-pregn-5(10)-en-3-one is a corticosteroid hormone. | CC1=CC(=O)C2=C(O1)C=C3C=CC=C(C3=C2O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Oryzalexin A is a tricyclic diterpenoid that is ent-sandaracopimaradiene bearing additional hydroxy and oxo substituents at the 3alpha- and 7-positions respectively. It has a role as a plant metabolite. | C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@@H](C(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C | 0 |
Oxendolone is an organic molecular entity. | COC1=C(C2=C(C=C1O)O[C@@H]([C@H](C2=O)O)C3=CC(=C(C=C3)O)O)O | 0 |
3alpha,11beta-Dihydroxy-5beta-androstane-17-one is a 3-hydroxy steroid. It has a role as an androgen. | CC(C)CC(=O)OCC1=CO[C@H]([C@H]2C1=C[C@@H]([C@]23CO3)OC(=O)C)OC(=O)CC(C)C | 0 |
Posatirelin is an oligopeptide. | [C@H]1([C@H](C([C@H]([C@@H](C1O)N=C(N)N)O)O)O)N=C(N)N | 0 |
Danofloxacin is a member of quinolines. | CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC | 0 |
Octyl alpha-D-glucopyranoside is an alpha-D-glucoside in which the anomeric hydrogen of alpha-D-glucopyranose is substituted by an octyl group. | CCC(=O)O[C@@]1([C@H](C[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2CCC4=CC(=O)C=C[C@@]43C)F)O)C)C)C(=O)CCl | 0 |
Methyl beta-D-glucopyranoside is a beta-D-glucopyranoside having a methyl substituent at the anomeric position. It is a beta-D-glucoside and a methyl D-glucoside. | CC1=NN=C(S1)SCC2=C(N3[C@@H]([C@@H](C3=O)NC(=O)CN4C=NN=N4)SC2)C(=O)O | 0 |
(2S,3S,4S,5R,6S)-3,4,5-Trihydroxy-6-[[(17R)-17-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid is a steroid glucosiduronic acid. | CC1([C@@H](O1)COC2=C3C=CC(=O)OC3=CC4=C2C=CO4)C | 0 |
KS-501 is a carbonyl compound. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=CC=C3)N)C(=O)OCOC(=O)C(C)(C)C)C | 0 |
N-(indole-3-acetyl)-L-aspartic acid is an N-acyl-L-aspartic acid in which the acyl group is specified as indole-3-acetyl. It has a role as a plant metabolite. It is an indole-L-aspartic acid conjugate, an indoleacetic acid amide conjugate and a N-acyl-L-aspartic acid. It is functionally related to an indole-3-acetic ac... | C[C@H]1CCCC(CCCCCC2=C(C(=CC(=C2)O)O)C(=O)O1)O | 0 |
Mupirocin is an alpha,beta-unsaturated ester resulting from the formal condensation of the alcoholic hydroxy group of 9-hydroxynonanoic acid with the carboxy group of (2E)-4-[(2S)-tetrahydro-2H-pyran-2-yl]-3-methylbut-2-enoic acid in which the tetrahydropyranyl ring is substituted at positions 3 and 4 by hydroxy groups... | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CC=C(C=C3)O)N)C(=O)O)C | 0 |
Sesamolin is a member of benzodioxoles. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)C(C3=CC=CC=C3)C(=O)OC4=CC=CC=C4)C(=O)O)C | 0 |
11beta-hydroxyprogesterone is a 11beta-hydroxy steroid that is progesterone substituted by a beta-hydroxy group at position 11. It has a role as a human metabolite and a mouse metabolite. It is functionally related to a progesterone. | CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O | 0 |
Deguelin is a rotenone that is 13,13a-dihydro-3H-chromeno[3,4-b]pyrano[2,3-h]chromen-7(7aH)-one substituted by methoxy groups at positions 9 and 10, and by two methyl groups at position 3 (the 7aS,13aS-stereoisomer). It exists in abundant quantities in the bark, roots, and leaves of the Leguminosae family of plants and... | C[C@@H]([C@@H]1CCN(C1)C2=C(C=C3C(=C2OC)N(C=C(C3=O)C(=O)O)C4CC4)F)NC | 0 |
Uridine 2'-phosphate is a pyrimidine ribonucleoside 2'-monophosphate having uracil as the nucleobase It is a pyrimidine ribonucleoside 2'-monophosphate and a uridine phosphate. It is a conjugate acid of a uridine 2'-phosphate(2-). | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O[Si](C)(C)C)CCC4=CC(=O)CC[C@]34C | 0 |
Cycloeucalenol is a 3beta-sterol, a pentacyclic triterpenoid and a member of phytosterols. It derives from a hydride of a 5alpha-ergostane. | CCCCCCCCCC(=O)CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C | 0 |
Funtumine is a steroid. It derives from a hydride of a pregnane. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)NC(C)(C)C)CC=C4[C@@]3(CCC(=C4)C(=O)O)C | 0 |
Eicosanoic acid [(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-(1-oxopentadecoxy)propan-2-yl] ester is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CCC4=C(C(=O)CC[C@]34C)Cl | 0 |
MLN-4760 is a L-histidine derivative that is L-histidine in which a hydrogen of the primary amino group is substituted by a (1S)-1-carboxy-3-methylbutyl group and the ring NH group is substituted by a 3,5-dichlorobenzyl group. It is a potent and selective human angiotensin-converting enzyme 2 (ACE2) inhibitor (IC50 = 0... | CCC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O | 0 |
D-Homo-17a-oxa-5alpha-androstan-3beta-ol is an organic heterotricyclic compound and an organooxygen compound. | C1[C@H](N(CC2=C(N1CC3=CN=CN3)C=CC(=C2)C#N)S(=O)(=O)C4=CC=CS4)CC5=CC=CC=C5 | 0 |
16beta-Fluoroandrost-4-ene-3,17-dione is a 3-hydroxy steroid. It has a role as an androgen. | CC1=CC2=C(C=C1C)N(C=N2)[C@@H]3C(C([C@H](O3)CO)O)O | 0 |
6-(Dibromomethylene)-17beta-hydroxy-androst-4-en-3-one propionate is a steroid ester. | C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(CCN)O)O)O | 0 |
12alpha-hydroxyprogesterone is a 12alpha-hydroxy steroid. It is functionally related to a progesterone. | C1C[C@H](NC1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O | 0 |
4-nitrophenyl alpha-D-glucoside is an alpha-D-glucoside that is beta-D-glucopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a monosaccharide derivative, an alpha-D-glucoside and a C-nitro compound. It is functionally related to a 4-nit... | C[C@H]1[C@](O1)(CC[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O)C)C)C(C)C | 0 |
Lyso-PAF C-16-d4 is a monoalkylglycerophosphocholine. | CCCCS(=O)(=O)N[C@@H](CC1=CC=C(C=C1)OCCCCC2CCNCC2)C(=O)O.O.Cl | 0 |
Pyrindamycin A is an alpha-amino acid ester. | COC1=CC2=C(C=C1)[C@@H]3COC4=C([C@@H]3O2)C=CC(=C4)OC | 0 |
Cositecan is a pyranoindolizinoquinoline. | C[C@]12CC[C@H](C[C@H]1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CCC4=O)C)O | 0 |
Rocaglamide is an organic heterotricyclic compound that is 2,3,3a,8b-tetrahydro-1H-benzo[b]cyclopenta[d]furan substituted by hydroxy groups at positions 1 and 8b, methoxy groups at positions 6 and 8, a 4-methoxyphenyl group at position 3a, a phenyl group at position 3 and a N,N-dimethylcarbamoyl group at position 1. Is... | CC(C)([C@H]1CC2=C(C3=C(C=CC(=C3)O)[N+](=C2O1)C)OC)O | 0 |
Alpha-L-iduronic acid is a L-idopyranuronic acid with an alpha-configuration at the anomeric position. It is a conjugate acid of an alpha-L-iduronate. | CCC1=C(C[C@H]2C3=CC(=C(C=C3CCN2C1)OC)OC)C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC | 0 |
Hydroxyversicolorone is an anthrafuran that is 2,3-dihydroanthra[2,3-b]furan-5,10-dione substituted at positions 2, 4, 6 and 8 by hydroxy groups and at position 3 by a 3-oxobutyl group. It has a role as a metabolite. It is an anthrafuran, a polyphenol, a lactol and a member of p-quinones. It is a conjugate acid of a hy... | CCCCCCC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=C3C=CC(=C4)O)C | 0 |
4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanol glucuronide is a glucosiduronic acid. | COC1=C(C2=C(C[C@H]3C4=CC5=C(C=C4CCN3C2)OCO5)C=C1)OC | 0 |
8-Propanoylneosolaniol is a trichothecene. | CC1=C(C(=NO1)C2=C(C=CC=C2Cl)F)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O | 0 |
11beta,17,21-Trihydroxy-2alpha-methylpregn-4-ene-3,20-dione 21-acetate is a corticosteroid hormone. | C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2C(=O)C[C@]4([C@H]3CC[C@]4(C)O)C | 0 |
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