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Alpha-santonin is a santonin that is 3a,5,5a,9b-tetrahydronaphtho[1,2-b]furan-2,8(3H,4H)-dione substituted by methyl groups at positions 3, 5a and 9. It has a role as a plant metabolite. It is a botanical anti-fungal agent and a santonin. | C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=C(C=C2)O)N)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N4CCC[C@H]4C(=O)N | 0 |
Hydrocortisone caproate is the 21-O-hexanoyl derivative of hydrocortisone. It is a cortisol ester, a glucocorticoid, a 17alpha-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a hexanoate ester, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a cortisol. It derives from a hydride of a pregnane. | CC(C)(C#N)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O | 0 |
Tolypodiol is a diterpenoid natural product obtained from the cyanobacterium Tolypothrix nodosa. It shows strong anti-inflammatory activity in the mouse ear edema assay. It has a role as a metabolite and an anti-inflammatory agent. It is a diterpenoid, a diol, a secondary alcohol, a polycyclic ether, an oxacycle, an organic heteropentacyclic compound and a methyl ester. | C[C@]1(CC(=O)C=C2[C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)O)C(=O)O | 0 |
Rollinecin A is a polyketide. | C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC(=O)O4)C | 0 |
Hydroxyprogesterone caproate is a corticosteroid hormone. | CC(=O)O[C@@H]1C(=C)[C@@H]2CC[C@@H]3[C@]1(C2)CC[C@H]4[C@@]35CCC[C@]4(CN6C5OCC6)C | 0 |
5alpha-Pregnane-3alpha,20alpha-diol is a corticosteroid hormone. | C[C@H]1[C@H](C=CC2=CC(=O)[C@@](C[C@]12C)(C(=C)C=O)O)O | 0 |
Annolobine is an alkaloid antibiotic and an aporphine alkaloid. | CC1=C[C@H]2[C@](CC1)([C@]3(C[C@H](C[C@]3(O2)CO)O)C)C | 0 |
5'-deoxyadenosine is a 5'-deoxyribonucleoside compound having adenosine as the nucleobase. It has a role as a human metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a 5'-deoxyribonucleoside and a member of adenosines. It is functionally related to an adenosine. | C[C@H]1[C@@H]2C[C@@H](CCC2=CC(=O)[C@@H]1O)C(=C)C | 0 |
Isodeoxycholic acid is a cholanoid. | CN1CCC2=CC3=C4C=C2[C@@H]1CC5=CC(=C(C=C5)O)C6=C(C=CC(=C6)C[C@H]7C8=C(O4)C(=C(C=C8CCN7C)OC)O3)OC | 0 |
(S)-tetrahydrocolumbamine is a berberine alkaloid consisting of columbamine having four extra hydrogens at positions 5, 8, 13 and 13a and (S)-configuration. It is a berberine alkaloid and an organic heterotetracyclic compound. It is functionally related to a columbamine. | CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N | 0 |
Allocholic acid is an allo-bile acid that is 5alpha-cholan-24-oic acid bearing three alpha-hydroxy substituents at position 3, 7 and 12. It has a role as a marine metabolite, a rat metabolite and a human metabolite. It is a C24-steroid, a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and an allo-bile acid. It is a conjugate acid of an allocholate. | C1=CN(C=C(C1=N)C(=O)O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
17-epiestriol is a 16alpha-hydroxy steroid that is estriol in which the hydroxy group at position 17 has been epimersied from beta- to alpha- configuration. It is a metabolite of estradiol and a selective estrogen receptor beta (ER-beta) agonist. It has a role as an estrogen receptor agonist, a human urinary metabolite and an estrogen. It is a 16alpha-hydroxy steroid, a 17alpha-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an estrane. | C[C@H]1CC2=CC(=C(C(=C2C1=O)C)CCO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)CO | 0 |
Moexipril is a peptide. | C[C@@]12CC[C@@H](C1(C)C)C[C@@H]2OP(=O)(O)OP(=O)(O)O | 0 |
(S)-prunasin is a prunasin. | COC1=C(C=C(C=C1)C[C@@H]2C3=CC(=C(C=C3CCN2)OC)O)O | 0 |
Picrocrocin is a beta-D-glucoside of beta-cyclocitral; the precursor of safranal. It is the compound most responsible for the bitter taste of saffron. It is functionally related to a beta-cyclocitral. | CC1=C[C@@H]2[C@H](CC1)C(OC3=C2C(=O)C4=C(C3=O)C(=CC(=C4)OC)OC)(C)C | 0 |
17-[(Benzylamino)methyl]estra-1,3,5(10)-triene-3,17beta-diol is a 3-hydroxy steroid. | C1[C@H](N(C(C1C2=CC3=C(C=C2)OCO3)CS)O)C(=O)NCC(=O)O | 0 |
Solacongestidine is a steroid alkaloid. It has a role as a metabolite. | C1=CC(=C(C=C1[C@@H]2[C@@H](C(=O)C3=C(O2)C=C(C=C3)O)O)O)O | 0 |
Acetylcaranine is an organic heteropentacyclic compound that is caranine in which the hydroxy group is acetylated. It has a role as a plant metabolite. It is an acetate ester, an organic heteropentacyclic compound and an alkaloid. It is functionally related to a caranine. | C1=CC(=C(C2=C1C=CC(=O)O2)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
N-[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]tetradecanamide is an alkylbenzene. | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CC1=CC=CC=C1)N | 0 |
Ribavirin 5'-diphosphate is a 1-ribosyltriazole that is ribavirin in which the hydroxy group at the 5'-position is replaced by a diphosphate group. It is the metabolite of the antiviral agent ribavirin. It has a role as an antiviral agent and a drug metabolite. It is a 1-ribosyltriazole, an aromatic amide, a monocarboxylic acid amide, a primary carboxamide and a ribose diphosphate. It is functionally related to a ribavirin. It is a conjugate acid of a ribavirin 5'-diphosphate(3-). | CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O | 0 |
Androstane-3,17-diol is a 17-hydroxy steroid, a 3-hydroxy steroid and an androstanoid. | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)NCC[C@]34C)C | 0 |
(7S,9S)-7-[(4-amino-5-hydroxy-6-methyl-2-oxanyl)oxy]-6,9,11-trihydroxy-9-(2-hydroxy-1-oxoethyl)-4-methoxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline. | CN1CCC2=CC(=C(C=C2[C@]13CC4=C(C3=O)C5=C(C=C4)OCO5)O)OC | 0 |
Bungeiside C is a glycoside. | CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@H]([C@]3([C@H]([C@@H]1C2(C)C)C=C(C[C@]4([C@H]3C=C(C4=O)C)O)CO)O)C | 0 |
14-demethyllanosterol is a 3beta-sterol formed formally by loss of a methyl group from the 14-position of lanosterol. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite and a mouse metabolite. It is functionally related to a lanosterol. | C[C@H]1C=C([C@@H]([C@H]([C@H]2[C@@H]1CC(C2)(C)C)O)C=O)C=O | 0 |
N-acetyl-D-galactosaminitol is a 2-deoxyhexitol derivative that is galactitol in which the 2-hydroxy substituent is replaced by an acetamido group. | C[C@@](CCl)(C(=O)O[C@H]1CC(=C)[C@@H]2C[C@H]([C@@]([C@@H]2[C@@H]3[C@@H]1C(=C)C(=O)O3)(CCl)O)O)O | 0 |
N-glycoloyl-D-mannosaminolactone is a N-acyl-D-mannosaminolactone. It is functionally related to a 2-amino-2-deoxy-D-mannonic acid. | CCCCC(=O)O[C@H]1CCC2[C@@]1(CCC3C2CCC4=C3C=CC(=C4)O)C | 0 |
Thalicsessine is a diterpenoid. It derives from a hydride of an atisane. | C[C@H]([C@@H](C(=O)N[C@@H](CCCN(C(=O)C)O)C(=O)O)NC(=O)C1=C(C(=CC=C1)O)O)O | 0 |
1D-myo-inositol 1,3,4,5-tetrakisphosphate is a myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has a role as a mouse metabolite. It is functionally related to a myo-inositol. It is a conjugate acid of a 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-). | CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)CCCCC[C@H](CC(=O)C)O)O)O)O | 0 |
5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide is a 1-(phosphoribosyl)imidazolecarboxamide. It has a role as an Escherichia coli metabolite and a mouse metabolite. It is a conjugate acid of a 5-formamido-1-(5-phospho-D-ribosyl)imidazole-4-carboxamide(2-). | C1=CC=C(C=C1)COC(=O)N[C@@H](CCCCN)C(=O)SCC2=CC=CC=C2 | 0 |
Decaline is a macrolide. | CN1[C@@H]2CC(C[C@H]1C3C2O3)OC(=O)[C@H](CO)C4=CC=CC=C4 | 0 |
3beta-Hydroxy-12-oxo-5beta-chol-9(11)-en-24-oic Acid is a bile acid. | CC(C)C[C@@H](C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)OC)NC(=O)[C@H](CCSC)NC=O | 0 |
Frenolicin B is a benzoisochromanequinone and a member of p-quinones. It has a role as a metabolite. | CCCCCC1=C(C(=CC(=C1)O)O)[C@@H]2C=C(CC[C@H]2C(=C)C)C | 0 |
Trecetilide is an organic amino compound and a member of benzenes. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3CC[C@H](C4)O | 0 |
(S,S)-asenapine is a 5-chloro-2-methyl-2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole in which both of the stereocentres have S configuration. It is a conjugate base of a (S,S)-asenapine(1+). It is an enantiomer of a (R,R)-asenapine. | COC(=O)[C@H](CC1=CC=CC=C1)NC(=O)[C@H](CC(=O)O)N | 0 |
Emodin 8-glucoside is a dihydroxyanthraquinone. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C(=C(F)F)F)O)CCC4=C3C=CC(=C4)OC | 0 |
Skimmin is a member of coumarins and a glycoside. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H](C(=O)[C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)N | 0 |
Glu-Asp is a dipeptide composed of L-glutamic acid and L-aspartic acid joined by a peptide linkage. It has a role as a metabolite. It is functionally related to a L-glutamic acid and a L-aspartic acid. | C1=CC(=CC(=C1)O)C[C@@H](CO)[C@@H](CC2=CC(=CC=C2)O)CO | 0 |
Zebularine is a member of pyrimidine ribonucleosides. | C1=CC=C(C=C1)C(=O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
4-Chloromethandienone is a 3-hydroxy steroid. It has a role as an androgen. | C1[C@@H]([C@@H]([C@H](N1)C(=O)O)CC(=O)O)C2=C(NC(=O)C=C2)C(=O)O | 0 |
Met-Tyr-Lys is an oligopeptide. | COC1=C(C=C2C(=C1O)C(=O)C=C(O2)C3=CC(=C(C=C3)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Irinotecan hydrochloride (anhydrous) is a hydrochloride obtained by combining irinotecan with one molar equivalent of hydrochloric acid. Used (in the form of its trihydrate) in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan(1+). | CC[C@]12C[C@@]([C@H]3[C@@]4([C@H]1N(CC4)CC=C2)C5=C(N3)C=C(C=C5)OC)(C(=O)OC)O | 0 |
Isosteviol is a diterpenoid. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@H]4[C@@]3(CC(=CC4)C=O)C | 0 |
26-hydroxycholesterol is an oxysterol that is cholesterol substituted at position 26 by a hydroxy group. It has a role as a human metabolite and an EC 3.1.1.1 (carboxylesterase) inhibitor. It is a 26-hydroxy steroid, an oxysterol and a 3beta-hydroxy-Delta(5)-steroid. It is functionally related to a cholesterol. | C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C#N | 0 |
Alpha-D-kanosamine(1+) is an organic cation obtained by protonation of the amino group of alpha-D-kanosamine. It is an organic cation and a primary ammonium ion. It is a conjugate acid of an alpha-D-kanosamine. | CN1CCC2=CC3=C(C4=C2[C@@H]1CC5=C4C(=C(C=C5)OC)O)OCO3 | 0 |
Maniladiol is a pentacyclic triterpenoid that is olean-12-ene in which the hydrogens at the 3beta and 16beta positions have been replaced by hydroxy groups. It has a role as a plant metabolite and an antitubercular agent. It is a pentacyclic triterpenoid and a diol. It derives from a hydride of an oleanane. | C[C@H]1[C@@H]2C=CC(=O)[C@]2([C@H]([C@@H]3[C@@H](C(=O)O[C@@H]3[C@@H]1O)C)OC(=O)C=C(C)C)C | 0 |
Phyllanthin is a lignan. | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)OS(=O)(=O)O | 0 |
Alpha-D-glucose 1,6-bisphosphate is a D-glucose 1,6-bisphosphate in which both phosphate groups are monophosphates. It has a role as a human metabolite and an Escherichia coli metabolite. It is functionally related to an alpha-D-glucose. It is a conjugate acid of an alpha-D-glucose 1,6-bisphosphate(4-). | C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)C=CC4=CC(=O)CC[C@]34C | 0 |
4-nitrophenyl alpha-D-xyloside is a xyloside that is alpha-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It is functionally related to a 4-nitrophenol. | C[C@@H]1CCC[C@@H](N1NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N)C | 0 |
Exo-(+)-cinmethylin is a 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane that is the exo-(+)-isomer of cinmethylin. It is an enantiomer of an exo-(-)-cinmethylin. | C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O)C | 0 |
N-(5'-phosphopyridoxyl)-L-alanine is an alanine derivative arising from reductive N-alkylation of L-alanine by pyridoxal-5-phosphate. It has a role as an epitope and an antigen. It is a L-alanine derivative, a non-proteinogenic L-alpha-amino acid, a monohydroxypyridine and a phosphate monoester. It is functionally related to a pyridoxal. It is a conjugate acid of a N-(5'-phosphonatopyridoxyl)-L-alaninate(2-). It is an enantiomer of a N-(5'-phosphopyridoxyl)-D-alanine. | COC1=C(C=C2C(=C1)[C@]34CCN5[C@H]3C[C@@H]6[C@@H]7[C@@H]4N2C(=O)C[C@@H]7OCC=C6C5)OC | 0 |
N-methylbulbocapnine(1+) is a aporphine alkaloid that is the quaternary ammonium ion obtained by methylation of the tertiary amino group of bulbocapnine. It is an aporphine alkaloid and a quaternary ammonium ion. It is functionally related to a bulbocapnine. | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)COS(=O)(=O)O)CC=C4[C@@]3(CC[C@@H](C4)O)C | 0 |
Deptropine is an azabicycloalkane that is the 10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl ether of tropine. It has a role as a parasympatholytic, a H1-receptor antagonist and a muscarinic antagonist. It is an azabicycloalkane and an ether. It is functionally related to a tropine. | CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(CCC3=O)O)C)OC(=O)C2=C | 0 |
Gly-Leu-Phe is an oligopeptide. | CC1([C@@H](N[C@H](S1)[C@@H](C(=O)NCC2=CC=CC=C2)NC(=O)CC3=CC=CC=C3)C(=O)O)C | 0 |
(+)-chimonanthine is the (3aR,3a'R,8aR,8a'R)-stereoisomer of chimonanthine. It is an enantiomer of a (-)-chimonanthine. | CC1=CC[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
2'-deamino-2'-hydroxyneamine is an amino cyclitol glycoside that is 2-deoxystreptamine in which the pro-R hydroxy group is substituted by a 6-amino-6-deoxy-alpha-D-glucosyl residue. It has a role as an antimicrobial agent. It is functionally related to a 2-deoxystreptamine. It is a conjugate acid of a 2'-deamino-2'-hydroxyneamine(3+). | CC(=C)[C@@H]1C[C@@H](CC[C@@]1(C)C=C)C(C)(C)O | 0 |
Ent-diltiazem is a 5-[2-(dimethylamino)ethyl]-2-(4-methoxyphenyl)-4-oxo-2,3,4,5-tetrahydro-1,5-benzothiazepin-3-yl acetate in which both stereocentres have R configuration. It is a cGMP-activated K+ channel blocker. It has a role as a potassium channel blocker. It is a conjugate base of an ent-diltiazem(1+). It is an enantiomer of a diltiazem. | CCCC(=O)OC[C@H]([C@H]([C@H](CN1C2=C(C=C(C(=C2)C)C)N=C3C1=NC(=O)NC3=O)OC(=O)CCC)OC(=O)CCC)OC(=O)CCC | 0 |
5-hydroxymethyl-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside composed of 2'-deoxyuridine having a 5-hydroxymethyl substituent. It is functionally related to a 5-hydroxymethyluracil. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3CCC(=O)C4)C | 0 |
16-Ethoxystrychnine is an alkaloid. | C[C@H]1[C@H](C[C@H]2[C@@H]1[C@@H](OC=C2C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O | 0 |
Irinotecan hydrochloride hydrate is a hydrate that is the trihydrate form of irinotecan hydrochloride. Onivyde is used in combination with fluorouracil and leucovorin, for the treatment of patients with metastatic adenocarcinoma of the pancreas after disease progression following gemcitabine-based therapy. It is converted via hydrolysis of the carbamate linkage to its active metabolite, SN-38, which is ~1000 times more active. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an antineoplastic agent, an apoptosis inducer and a prodrug. It contains an irinotecan hydrochloride (anhydrous). | C1OC2=C(O1)C=C3C(=C2)C4=C[C@@H]([C@H]([C@H]([C@@H]4NC3=O)O)O)O | 0 |
Valsartan is a monocarboxylic acid amide consisting of L-valine in which the amino hydrogens have been replaced by a pentanoyl and a [2'-(1H-tetrazol-5-yl)biphenyl]-4-yl]methyl group. It exhibits antihypertensive activity. It has a role as an antihypertensive agent, an angiotensin receptor antagonist, a xenobiotic and an environmental contaminant. It is a biphenylyltetrazole, a monocarboxylic acid amide and a monocarboxylic acid. | CC(C)[C@@H]1CC2=C(O1)C=CC3=C2O[C@H]4COC5=CC(=C(C=C5[C@H]4C3=O)OC)OC | 0 |
5alpha-Cholestane-3alpha,7alpha,25-triol is a cholestanoid. | C1=CC(=O)OC2=CC(=C(C=C21)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O | 0 |
17beta-Hydroxy-5alpha-androstan-3,6-dione is a 3-oxo-5alpha-steroid. | CO[C@@H]1C[C@@]23C(=CCN2CCC4=CC(=C(C=C34)OC)O)C=C1 | 0 |
8,8a-Deoxyoleandolide is a macrolide. | C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@@H]5[C@]3(C4)CC[C@@H](C5(C)C)NC)C)C)N(C)C | 0 |
Cholesta-5,7-diene-1,3-diol is a cholestanoid. | C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)OC[C@@H]2[C@H]([C@@H]([C@](O2)(CO)O)O)O)O)O)O | 0 |
23-nordeoxycholic acid is a cholanoid. | C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)OC[C@@H]2[C@H]([C@@H](C(O2)(CO)O)O)O)O)O)O)O | 0 |
Cardiospermin is a cyanogenic glycoside. | C[C@]12CCCC([C@@H]1CC[C@@H]3[C@@]24CC[C@@]([C@@H](C3)C4)(C)O)(C)C | 0 |
Grandisin is a lignan. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)C=O)O)O)N | 0 |
(-)-Tylocrebrine is an organic heteropentacyclic compound and an organonitrogen heterocyclic compound. | C[C@H]1[C@@H]2CCC3=C([C@]2(CC[C@@H]1O)C)CC[C@]4(C3=CC[C@@H]4[C@H](C)CCC(=C)C(C)C)C | 0 |
(-)-Apoglaziovine is an aporphine alkaloid. | CC(=CC[C@@]12C3=C(C=C(C=C3)O)O[C@@]1(C(=O)C4=C(O2)C=C5C(=C4O)C=CC(O5)(C)C)O)C | 0 |
Yellamycin A is an anthracycline. | CC(C)C[C@@H](C(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)N | 0 |
Ergotaman is an indole alkaloid fundamental parent and an indole alkaloid. | CC[C@]1(CC(=O)C2=C(C3=C(C=C2[C@H]1C(=O)OC)C(=O)C4=C(C3=O)C(=CC=C4)O)O)O | 0 |
(-)-vestitol is a methoxyisoflavan that is (R)-isoflavan substituted by a methoxy group at position 4' and hydroxy groups at positions 7 and 2' respectively. It has a role as a plant metabolite. It is a member of hydroxyisoflavans and a methoxyisoflavan. It derives from a hydride of a (R)-isoflavan. | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC | 0 |
11-O-Demethylpradimicinone II is a member of tetracenes and a member of p-quinones. | CN1CCC2=CC(=C3C=C2[C@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)OC)O)OC | 0 |
Cinegalline is a quinolizidine alkaloid. | CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C)C)C)C | 0 |
Spectinomycin dihydrochloride is a hydrochloride obtained by combining spectinomycin with two molar equivalents of hydrochloric acid. An antibiotic that is active against gram-negative bacteria and used (as its pentahydrate) to treat gonorrhea. It has a role as an antibacterial drug and an antimicrobial agent. It contains a spectinomycin(2+). | C[C@@H]1C[C@H]2CC(=O)[C@@]34[C@@]2(CCCN(C3)CCC4)C(=O)C1 | 0 |
Alitame is a dipeptide. | CCC1=C2C(=CC=C1)C3=C(N2)[C@@H](OCC3)CC(=O)OCC | 0 |
Cilazaprilat is a non-proteinogenic alpha-amino acid. | CC(=O)OC[C@H]1CC[C@@H]2[C@H]([C@]3([C@]1(C=CC3=O)O)C)OC(=O)C2=C | 0 |
Terlakiren is a peptide. | CC1=C2[C@@H]([C@@H]3[C@@H]([C@H](C1)OC(=O)CC4=CC=C(C=C4)O)C(=C)C(=O)O3)C(=CC2=O)CO | 0 |
Meropenem trihydrate is a hydrate. It has a role as an antibacterial drug. It contains a meropenem. | C[C@H]1C2=C(C[C@@H]3[N@@+]1(CCC4=C3NC5=CC=CC=C45)C)C=CN=C2 | 0 |
Clavamycin A is a peptide. | CC(C)(CO)[C@H](C(=O)NCCC(=O)NCCSC1=C(C2=CC=CC=C2C3=C1SCC(=O)N3)O)O | 0 |
Peronatin A is a member of indoles. | CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@@H](C4)F)C)C | 0 |
Peronatin B is a member of indoles. | C[C@H]1C[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@@]4([C@H]3CC[C@@]2(OC1=O)C)C | 0 |
Cortisol phosphate is a steroid phosphate that is the 21-O-phospho derivative of cortisol. It is a cortisol ester, a steroid phosphate, an 11beta-hydroxy steroid, a 3-oxo-Delta(4) steroid, a 17alpha-hydroxy steroid and a tertiary alpha-hydroxy ketone. It is a conjugate acid of a cortisol phosphate(2-). | C1=C(NC=C1Br)C(=O)NC[C@@H]2[C@H]([C@@H]([C@H]2C3=CN=C(N3)N)C4=CN=C(N4)N)CNC(=O)C5=CC(=CN5)Br | 0 |
Khellol glucoside is an oxacycle and an organic heterotricyclic compound. | COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O | 0 |
Obtusifoliol is a 3beta-sterol and a 14alpha-methyl steroid. It has a role as a mouse metabolite and a plant metabolite. It derives from a hydride of a 5alpha-ergostane. | C1=C[C@@H](O[C@@H]([C@H]1NC(=O)C[C@H](CCN=C(N)N)N)C(=O)O)N2C=CC(=NC2=O)N | 0 |
Taxa-4,11-diene is a diterpene consisting of taxane having two C=C double bonds at the 4(5)- and 11(12)-positions. It derives from a hydride of a taxane. | CCN(CC)C(=O)N[C@@H]1CN([C@@H]2CC3=CNC4=CC=CC(=C34)C2=C1)C | 0 |
DCDP is a 2'-deoxycytidine phosphate that is the 2'- deoxy derivative of cytidine 5'-diphosphate (CDP). It has a role as a human metabolite, an Escherichia coli metabolite, a mouse metabolite and a Mycoplasma genitalium metabolite. It is a 2'-deoxycytidine phosphate and a pyrimidine 2'-deoxyribonucleoside 5'-diphosphate. It is functionally related to a CDP. It is a conjugate acid of a dCDP(3-). | C=C[C@]12C[C@@H]([C@@H]3[C@@H]([C@H]1C(=C)C(=O)OC2)OC(=O)C3=C)O | 0 |
Phe-Phe-Gly is an oligopeptide. | CN1CCC2=C([C@@H]1C[C@H]3C[C@H]4C5=C(CCN4C[C@@H]3C=C)C6=CC=CC=C6N5)NC7=CC=CC=C27 | 0 |
Ezetimibe is a beta-lactam that is azetidin-2-one which is substituted at 1, 3, and 4 by p-fluorophenyl, 3-(p-fluorophenyl)-3-hydroxypropyl, and 4-hydroxyphenyl groups, respectively (the 3R,3'S,4S enantiomer). It has a role as an anticholesteremic drug, an antilipemic drug and an antimetabolite. It is a member of azetidines, an organofluorine compound and a beta-lactam. | C(CCN)C[C@@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)O)N | 0 |
Garbanzol is a member of the class of dihydroflavonols that is (2S)-flavanone substituted by hydroxy groups at positions 3, 7 and 4'. It has a role as an antimutagen and a metabolite. It is a trihydroxyflavanone, a member of dihydroflavonols, a secondary alpha-hydroxy ketone and a member of 4'-hydroxyflavanones. | CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCCCCCCCCCC | 0 |
Aspidoalbine is a member of carbazoles. | COC1=CC(=CC(=C1OC)OC)C(C(=O)N2CCCC[C@H]2C(=O)O[C@@H](CCCC3=CC=CC=C3)CCCC4=CN=CC=C4)(F)F | 0 |
Methyl alpha-D-glucopyranoside is an alpha-D-glucopyranoside having a methyl substituent at the anomeric position. It is an alpha-D-glucoside and a methyl D-glucoside. | CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)CCC[C@H](C(=O)O)N)C(=O)O)C | 0 |
Cephalosporin C is a cephalosporin antibiotic carrying a 3-acetoxymethyl substituent and a 6-oxo-N(6)-L-lysino group at position 7. It has a role as a fungal metabolite. It is functionally related to a cephalosporanic acid. It is a conjugate acid of a cephalosporin C(1-). | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC3=C(C(=C2)O)C(=O)C4=C(C3=O)C=C(C=C4O)C)O)O)O | 0 |
7alpha -hydroxytestosterone is an androstanoid that is testosterone substituted by a alpha-hydroxy group at position 7. A natural product found in Daphnia magna exposed to the biocide tributyltin It has a role as a Daphnia magna metabolite, a mouse metabolite and an androgen. It is a 3-oxo-Delta(4) steroid, a 7alpha-hydroxy steroid, a 17beta-hydroxy steroid and an androstanoid. It is functionally related to a testosterone. | C1=CN(C(=O)N=C1NO)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O | 0 |
7alpha-hydroxyandrost-4-ene-3,17-dione is a 7alpha-hydroxy steroid, a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(4) steroid. | C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)NC(CC(=O)O)C(=O)O | 0 |
6beta-hydroxyandrost-4-ene-3,17-dione is a 6beta-hydroxy steroid that is androst-4-ene-3,17-dione substituted by a beta-hydroxy group at position 6. It is a 6beta-hydroxy steroid, a 3-oxo-Delta(4) steroid and a 17-oxo steroid. It is functionally related to an androst-4-ene-3,17-dione. | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@H]3C=CC(=O)O4)C | 0 |
Doripenem is a member of carbapenems. | CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O | 0 |
O(6)-methyl-2'-deoxyguanosine is a purine 2'-deoxyribonucleoside having O(6)-methylguanine as the nucleobase. It is functionally related to a guanine. | CC(=O)NC1=CC(=C(C=C1)O)SC[C@@H](C(=O)O)NC(=O)C | 0 |
(S)-magnoflorine is an aporphine alkaloid that is (S)-corytuberine in which the nitrogen has been quaternised by an additional methyl group. It has a role as a plant metabolite. It is an aporphine alkaloid and a quaternary ammonium ion. It is functionally related to a (S)-corytuberine. | CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O | 0 |
Pretazettine is an alkaloid. | CC(=O)OCC1=C[C@H]2[C@H]3[C@@H]1[C@@H](OC=C3C(=O)O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O | 0 |
Subsets and Splits