BASF-AI/PubChemSMILESIsoDescPC · Datasets at Hugging Face

description stringlengths 19 1.04k	isomeric_smiles stringlengths 44 100	labels int64 0 1
Mizoribine is a member of imidazoles. It has a role as an anticoronaviral agent.	COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O	0
Cyclopamine is a member of piperidines. It has a role as a glioma-associated oncogene inhibitor.	CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O	0
Buxamine E is a steroid alkaloid.	CC1(C[C@@H]([C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C	0
Tinctorine is an alkaloid.	COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC	0
Purothionin AII is an amidobenzoic acid.	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl	0
6,7-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.	CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N	0
17beta-(Hydroxymethyl)androst-4-en-3-one acetate is a steroid ester.	C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O	0
Celabenzine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.	CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O	0
Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).	COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC	0
8-Bromoadenosine is a purine nucleoside.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O	0
6-azathymidine is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine and a nucleoside analogue. It is functionally related to a 6-azathymine.	C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O	0
Chelidonine is an alkaloid fundamental parent, a benzophenanthridine alkaloid and an alkaloid antibiotic.	CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl	0
Salidroside is a glycoside.	CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO	0
Demegestone is a 20-oxo steroid.	C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O	0
(25R)-cholest-5-ene-3beta,26-diol is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It is functionally related to a cholesterol.	CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C	0
Secoxyloganin is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside. It is a conjugate acid of a secoxyloganin(1-).	C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O	0
Tazobactam is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It is functionally related to a sulbactam. It is a conjugate acid of a tazobactam(1-).	CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O	0
Cholest-1,4-dien-3-one is a 3-oxo-Delta(4) steroid and a cholestanoid.	CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O	0
(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is a triterpenoid.	C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O	0
Aerobactin is a L-lysine derivative. It has a role as a siderophore, an Escherichia coli metabolite and a virulence factor. It is a conjugate acid of an aerobactinate(3-).	C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O	0
17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one is an oxo steroid.	CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O	0
9-Fluoro-17-methyl-11-oxotestosterone is a 3-hydroxy steroid. It has a role as an androgen.	C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O	0
Quinestrol is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It is functionally related to a 17beta-estradiol.	CC1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@@H]4C2=CC=C1)O)C(=O)O	0
Dexamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).	C[C@@H]([C@@]12CC(=O)CN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O	0
Estradiol 17beta-cyclopentylpropionate is a steroid ester.	C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC	0
Orotidine is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.	C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2	0
Hallactone A is an organooxygen compound and an organic heterotricyclic compound.	C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O)N	0
Streptamine 5-phosphate is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. It is functionally related to a streptamine.	C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O	0
(1S,2S)-bitertanol is a 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2S)-diastereomer of bitertanol. It is an enantiomer of a (1R,2R)-bitertanol.	C[C@H](CCC(=O)NCC(=O)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)OS(=O)(=O)O)C)C	0
Beta-D-galacturonic acid is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.	C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C	0
9-O-Demethylhomolycorine is an alkaloid.	C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)O	0
Benzylpenicilloic acid is a penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has a role as an epitope. It is a conjugate acid of a benzylpenicilloate(1-) and a benzylpenicilloate(2-).	C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N	0
5-iodo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.	C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45	0
3,3',5-triiodo-L-thyronine is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.	CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O	0
Sucrose is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.	CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C	0
17alpha-ethynylestradiol is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol and an estradiol.	CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)C)C	0
Androsta-1,4,6-triene-3,17-dione is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.	CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O	0
11beta-Hydroxy-5alpha-androstan-17-one is an androstanoid.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C	0
Alpha-D-glucosamine is a 2-amino-2-deoxy-D-glucopyranose with an alpha-configuration at the anomeric position. It is functionally related to an alpha-D-glucose.	C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O	0
6alpha-Methylpregn-4-ene-3,11,20-trione is a corticosteroid hormone.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O	0
Eremophilenolide is a sesquiterpene lactone.	CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O	0
Viscidulin B is a sesquiterpene lactone.	C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C5CCCC5	0
Mibolerone is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.	CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O	0
Ceftezole is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.	C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O	0
Clobenoside is a glycoside.	CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O	0
Testosterone undecanoate is a steroid ester.	C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2	0
Mifepristone is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as a contraceptive drug, a synthetic oral contraceptive, a hormone antagonist and an abortifacient. It derives from a hydride of an estrane.	CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3	0
D-glucitol 3-phosphate is an alditol 3-phosphate and a glucitol phosphate. It is functionally related to a D-glucitol.	C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O	0
Chrysobactin is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound.	C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O	0
(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.	CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC	0
Punctatin D is a tertiary alcohol.	CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O)C(=C1C(=O)NC(C)C(=O)O)O	0
Xylopinine is an alkaloid.	C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O	0
(5alpha,17beta)-3-Methyl-androst-2-en-17-ol is an androstanoid.	C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O)O	0
Icaceine is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.	C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3	0
Homaline is a member of benzenes.	CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CCC(O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O	0
N-acetyl-D-galactosamino-1,5-lactone is a delta-lactone.	CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O	0
Cefotiam hexetil dihydrochloride is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It is functionally related to a cefotiam.	C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O	0
(2S,3S,6R)-3-[[3-Amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.	C[C@@]1([C@H]2[C@@H]3[C@@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O	0
Bioresmethrin is a resmethrin and a member of furans. It has a role as a pyrethroid ester insecticide.	C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C	0
(R)-diclofop-methyl is a methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (R)-enantiomer of diclofop-methyl. It is an enantiomer of a (S)-diclofop-methyl.	B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O	0
17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one is a 3-oxo-5alpha-steroid.	CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O	0
Geniposidic acid is a terpene glycoside.	CCCCCCCCCCCCO[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)O)O)O)O	0
N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It is functionally related to an adenosine.	C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O	0
2'-deoxymugineic acid is a tricarboxylic acid. It is functionally related to a mugineic acid. It is a conjugate acid of a 2'-deoxymugineate.	C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O	0
17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate is a carboxylic ester.	[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O	0
Valiolamine is an amino cyclitol.	CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C	0
Ent-tamsulosin hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.	CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]	0
Fawcettimine is an azaspiro compound.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C	0
5alpha-Androstan-3alpha-ol is a 3-hydroxy steroid. It has a role as an androgen.	CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C	0
DT2 is an oligonucleotide comprised of two thymidine residues connected via a 3'->5' phosphodiester linkage. It contains a dTMP 3'-end residue.	CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)CC[C@@]43C)F)F)O)C	0
2-deoxyribose 5-triphosphate is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It is functionally related to a 2-deoxy-D-ribose.	C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CO4)CCC5=CC(=O)CC[C@H]35	0
Clevudine is a pyrimidine 2'-deoxyribonucleoside.	CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N	0
(-)-argemonine is a 2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene. It has a role as a plant metabolite. It is an enantiomer of a (+)-argemonine.	CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O	0
16,17-didehydroprogesterone is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and an enone. It is functionally related to a progesterone.	C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O	0
Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).	C[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O	0
(7R,9R)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C	0
Pro-Tyr is a dipeptide formed from L-proline and L-tyrosine residues. It has a role as a metabolite.	CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C	0
Alpha-D-Manp-(1->6)-alpha-D-Manp is an alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre.	CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl	0
N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It is functionally related to a N-acetyl-beta-D-galactosamine.	CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O	0
Armillyl everninate is a benzoate ester and a sesquiterpenoid.	C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O	0
Irehine is a corticosteroid hormone.	CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C	0
(2S,3S)-pterosin C is a member of indanones. It has a role as a metabolite.	CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O	0
Malvidin 3-galactoside is an anthocyanidin glycoside.	COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O	0
Cortisol octanoate is a corticosteroid hormone.	C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2	0
PC(4:0/4:0) is a 1,2-diacyl-sn-glycero-3-phosphocholine.	C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N	0
3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.	CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C	0
Tingenone is a member of cyclohexanones.	C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC	0
9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione is a corticosteroid hormone.	CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O	0
5alpha-Androstan-3beta-ol is a 3-hydroxy steroid. It has a role as an androgen.	C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O	0
Ent-tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.	C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O	0
N-Acetyl-L-leucyl-L-isoleucylglycyl-L-valyl-N-methyl-L-prolinamide is an oligopeptide.	C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C	0
17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one is a 3-hydroxy steroid. It has a role as an androgen.	C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4=CC(=O)CC[C@]34C)C	0
17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one is an oxo steroid.	C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]	0
Panamine is an alkaloid.	C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O	0
17beta-hydroxy-5alpha-androstane acetate is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.	C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O	0
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-hydroxyacetamide is a 1-benzopyran.	C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C	0
Narcissidine is a member of phenanthridines.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC(=O)O	0
Brovincamine is an alkaloid.	C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O	0
Brinzolamide is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.	CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)C)C	0
Mesulergine is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.	C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(C)C	0

Mizoribine is a member of imidazoles. It has a role as an anticoronaviral agent.

COC1=CC=C2C(=CC1=O)[C@H](CCC3=CC(=C(C(=C32)OC)OC)OC)NC=O

0

Cyclopamine is a member of piperidines. It has a role as a glioma-associated oncogene inhibitor.

CN1[C@@H](CSC1[C@H]2CSC(=N2)C3=CC=CC=C3O)C(=O)O

0

Buxamine E is a steroid alkaloid.

CC1(C[C@@H]([C@@H]([C@@]23[C@H]1CC=C([C@@H]2[C@H](OC3=O)O)C=O)O)O)C

0

Tinctorine is an alkaloid.

COC1=C(C2=C3[C@@H](CC4=C2C=C(C=C4)O)NCCC3=C1)OC

0

Purothionin AII is an amidobenzoic acid.

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@H]2CS[C@@H](CN(C2=O)CC(=O)O)C3=CC=CS3.Cl

0

6,7-didehydro-17beta-estradiol is a 3-hydroxy steroid that is obtained by formal dehydrogenation across positions 6 and 7 of 17beta-estradiol. It is a 17beta-hydroxy steroid and a 3-hydroxy steroid. It derives from a hydride of an androstane.

CN1C=NC=C1[C@@](C2=CC=C(C=C2)Cl)(C3=CC4=C(C=C3)N(C(=O)C=C4C5=CC(=CC=C5)Cl)C)N

0

17beta-(Hydroxymethyl)androst-4-en-3-one acetate is a steroid ester.

C[C@@]1(CC[C@@H]2[C@@H]1[C@H]3[C@H](C3(C)C)CCC2=C)O

0

Celabenzine is a cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a benzoyl group. It is a member of benzamides, a spermidine alkaloid, a lactam and an azamacrocycle.

CC[C@]1(CC(=O)OCC2=C1C=C3C4=C(CN3C2=O)C=C5C=C(C(=CC5=N4)F)F)O

0

Betamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of betamethasone. It has a role as an anti-inflammatory agent and an immunosuppressive agent. It is a steroid phosphate, an 11beta-hydroxy steroid, a fluorinated steroid, a 17alpha-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(1),Delta(4)-steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a betamethasone. It is a conjugate acid of a betamethasone phosphate(2-).

COC1=CC2=C(C=C1)C3=C(C[C@H]4CCCCN4C3)C5=CC(=C(C=C52)OC)OC

0

8-Bromoadenosine is a purine nucleoside.

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC(CO)CO)O)O)O)O

0

6-azathymidine is a N-glycosyl-1,2,4-triazine that is the 6-aza analogue of thymidine. It has a role as an antiviral agent and a Mycoplasma genitalium metabolite. It is a N-glycosyl-1,2,4-triazine and a nucleoside analogue. It is functionally related to a 6-azathymine.

C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)OC(COP(=O)(O)O)C(=O)O)O)O)O)O

0

Chelidonine is an alkaloid fundamental parent, a benzophenanthridine alkaloid and an alkaloid antibiotic.

CC[C@@H](C(C[C@H](C)N(C)C)(C1=CC=CC=C1)C2=CC=CC=C2)OC(=O)C.Cl

0

Salidroside is a glycoside.

CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O)C)CO

0

Demegestone is a 20-oxo steroid.

C1=CC=C2C3=C4C(=CC2=C1)[C@@H]([C@@H](C5=CC=CC(=C54)C=C3)O)O

0

(25R)-cholest-5-ene-3beta,26-diol is a 26-hydroxycholesterol in which the 25-position has R-configuration. It has a role as an apoptosis inducer, a neuroprotective agent, a human metabolite and a mouse metabolite. It is functionally related to a cholesterol.

CC(=O)[C@H]1CC[C@@H]2[C@@]1([C@H]([C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)Br)C

0

Secoxyloganin is a secoiridoid glycoside that is [(2R,3R,4S)-2-hydroxy-5-(methoxycarbonyl)-3-vinyl-3,4-dihydro-2H-pyran-4-yl]acetic acid in which the anometric hydroxy group has been converted to the corresponding beta-D-glucoside. It has been isolated from several plant species and exhibits antioxidant and anti-allergic properties. It has a role as a plant metabolite, an antioxidant and an anti-allergic agent. It is a methyl ester, a member of pyrans, an enoate ester, a beta-D-glucoside, a monosaccharide derivative, a dicarboxylic acid monoester and a secoiridoid glycoside. It is a conjugate acid of a secoxyloganin(1-).

C[C@@]12[C@H](C=C[C@@]3([C@@H]1[C@@H]([C@]45[C@H]3CC[C@](C4)(C(=C)C5)O)C(=O)O)OC2=O)O

0

Tazobactam is a member of the class of penicillanic acids that is sulbactam in which one of the exocyclic methyl hydrogens is replaced by a 1,2,3-triazol-1-yl group; used (in the form of its sodium salt) in combination with ceftolozane sulfate for treatment of complicated intra-abdominal infections and complicated urinary tract infections. It has a role as an antimicrobial agent, an antiinfective agent and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a member of penicillanic acids and a member of triazoles. It is functionally related to a sulbactam. It is a conjugate acid of a tazobactam(1-).

CC#C[C@@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H](C4=CC(=O)CC[C@]34C)C)C)O

0

Cholest-1,4-dien-3-one is a 3-oxo-Delta(4) steroid and a cholestanoid.

CC(=O)O[C@H]1[C@@H](CN[C@H]1CC2=CC=C(C=C2)OC)O

0

(R)-4-((3S,5R,8R,9S,10S,13R,14S,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid is a triterpenoid.

C1C[C@H](N(C1)C(=O)[C@H](CC2=CC=CC=C2)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O

0

Aerobactin is a L-lysine derivative. It has a role as a siderophore, an Escherichia coli metabolite and a virulence factor. It is a conjugate acid of an aerobactinate(3-).

C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)NC2=O

0

17-Methyl-18,19-dinor-17alpha-pregna-4,13-dien-3-one is an oxo steroid.

CC(=O)NC1=NC(=O)N(C=C1)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O

0

9-Fluoro-17-methyl-11-oxotestosterone is a 3-hydroxy steroid. It has a role as an androgen.

C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)OP(=O)(O)O)O)O

0

Quinestrol is a 17-hydroxy steroid and a terminal acetylenic compound. It has a role as a xenoestrogen. It is functionally related to a 17beta-estradiol.

CC1=C2[C@@H]([C@@]34CC(=C)[C@@](C3)(CC[C@@H]4C2=CC=C1)O)C(=O)O

0

Dexamethasone phosphate is a steroid phosphate that is the 21-O-phospho derivative of dexamethasone. It has a role as a glucocorticoid receptor agonist. It is a steroid phosphate, an 11beta-hydroxy steroid, a 17-hydroxy steroid, a 3-oxo-Delta(4) steroid, a fluorinated steroid and a tertiary alpha-hydroxy ketone. It is functionally related to a dexamethasone. It is a conjugate acid of a dexamethasone phosphate(2-).

C[C@@H]([C@@]12CC(=O)CN3[C@@H]1[C@@]4(CC3)C5=CC=CC=C5NC4=C(C2)C(=O)OC)O

0

Estradiol 17beta-cyclopentylpropionate is a steroid ester.

C[C@H]1[C@@H]2CN3C=CC4=C5C=C(C(=CC5=NC4=C3C[C@@H]2C(=CO1)C(=O)OC)OC)OC

0

Orotidine is a nucleoside formed by attaching orotic acid to a ribose ring via a beta-N(1)-glycosidic bond. It has a role as a bacterial metabolite, a fungal metabolite and a plant metabolite. It is a pyrimidinemonocarboxylic acid, a member of uridines and a nucleoside.

C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]2CCCN2

0

Hallactone A is an organooxygen compound and an organic heterotricyclic compound.

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@](O3)(COS(=O)(=O)N)F)O)O)N

0

Streptamine 5-phosphate is a scyllo-inositol phosphate compound having a phosphate group in the 5-position and amino groups in place of hydroxy groups in the 1- and 3-positions. It is functionally related to a streptamine.

C[C@@H]1[C@H](C(=O)[C@]2([C@H]([C@]1(C)C[C@H]([C@@]3(CO3)C(=O)C=O)O)CCC=C2C)C)O

0

(1S,2S)-bitertanol is a 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1,2,4-triazol-1-yl)butan-2-ol that is the (1S,2S)-diastereomer of bitertanol. It is an enantiomer of a (1R,2R)-bitertanol.

C[C@H](CCC(=O)NCC(=O)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)OS(=O)(=O)O)C)C

0

Beta-D-galacturonic acid is a D-galactopyranuronic acid with a beta-configuration at the anomeric center. It is a conjugate acid of a beta-D-galacturonate.

C[C@@H]1C[C@@H]2[C@H]3CC[C@]4([C@H]([C@@H]3CCC2=CC1=O)CC[C@@H]4O)C

0

9-O-Demethylhomolycorine is an alkaloid.

C([C@@H]1[C@H]([C@H]([C@@H]([C@](O1)(CO)O)O)O)O)O

0

Benzylpenicilloic acid is a penicilloic acid where the side-chain N-acyl group is specified as phenylacetyl. It has a role as an epitope. It is a conjugate acid of a benzylpenicilloate(1-) and a benzylpenicilloate(2-).

C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)N)[C@@H](C(=O)O)N

0

5-iodo-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside compound having 5-iodouracil as the nucleobase; used as an antiviral agent. It has a role as an antiviral drug and a DNA synthesis inhibitor. It is a pyrimidine 2'-deoxyribonucleoside and an organoiodine compound.

C1C[C@H]2N(C1)CC[C@@H]3N2CCC4=C3NC5=CC=CC=C45

0

3,3',5-triiodo-L-thyronine is an iodothyronine compound having iodo substituents at the 3-, 3'- and 5-positions. Although some is produced in the thyroid, most of the 3,3',5-triiodo-L-thyronine in the body is generated by mono-deiodination of L-thyroxine in the peripheral tissues. Its metabolic activity is about 3 to 5 times that of L-thyroxine. The sodium salt is used in the treatment of hypothyroidism. It has a role as a thyroid hormone, a human metabolite and a mouse metabolite. It is an iodophenol, a 2-halophenol and an iodothyronine. It is a conjugate acid of a 3,3',5-triiodo-L-thyroninate. It is a tautomer of a 3,3',5-triiodo-L-thyronine zwitterion.

CC(C)CC(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O

0

Sucrose is a glycosyl glycoside formed by glucose and fructose units joined by an acetal oxygen bridge from hemiacetal of glucose to the hemiketal of the fructose. It has a role as an osmolyte, a sweetening agent, a human metabolite, an algal metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite.

CC[C@@H](C)C(=O)O[C@@H]1[C@@H](C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)OC(=O)C

0

17alpha-ethynylestradiol is a 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has a role as a xenoestrogen. It is a 17-hydroxy steroid, a terminal acetylenic compound and a 3-hydroxy steroid. It is functionally related to a 17beta-estradiol and an estradiol.

CCCCCCC[C@@H]1[C@@H](C(=O)O[C@H](C(=O)N([C@H]([C@@H](CC(=O)O1)O)CC2=CC=CC=C2)C)C(C)C)C

0

Androsta-1,4,6-triene-3,17-dione is an androstanoid that is androsta-1,4,6-triene substituted by oxo groups at positions 3 and 17. It has a role as an EC 1.14.14.14 (aromatase) inhibitor and a human xenobiotic metabolite. It is a 17-oxo steroid, an androstanoid and a 3-oxo-Delta(1),Delta(4)-steroid.

CC1=C(C(=C2C(=C1O)[C@]3(C(=CC(=C(C3=O)C(=O)C)O)O2)C)C(=O)C)O

0

11beta-Hydroxy-5alpha-androstan-17-one is an androstanoid.

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CC=C4[C@@]3(CCC(=O)C4)C

0

Alpha-D-glucosamine is a 2-amino-2-deoxy-D-glucopyranose with an alpha-configuration at the anomeric position. It is functionally related to an alpha-D-glucose.

C1=C(N(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)O

0

6alpha-Methylpregn-4-ene-3,11,20-trione is a corticosteroid hormone.

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)O)O)O)O

0

Eremophilenolide is a sesquiterpene lactone.

CC(=O)N[C@@H]1[C@H](CC(O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)O)O

0

Viscidulin B is a sesquiterpene lactone.

C[C@]12CC[C@@H](C[C@@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@@H]4O)C)C5CCCC5

0

Mibolerone is an androgen that is nalandrone carrying two methyl substituents at positions 7alpha and 17. It has a role as an anabolic agent and an androgen. It is a 17beta-hydroxy steroid and a 3-oxo-Delta(4) steroid. It derives from a hydride of an estrane.

CCOC(=O)[C@H](CCC1=CC=CC=C1)N[C@@H](C)C(=O)N2CC3=CC=CC=C3C[C@H]2C(=O)O

0

Ceftezole is a first-generation cephalosporin antibiotic having (1,3,4-thiadiazol-2-ylsulfanyl)methyl and [2-(1H-tetrazol-1-yl)acetamido side groups located at positions 3 and 7 respectively. It is a cephalosporin and a member of thiadiazoles.

C=C(CCO)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O

0

Clobenoside is a glycoside.

CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)CO)O)O

0

Testosterone undecanoate is a steroid ester.

C=CC[C@H]1[C@H]2C[C@H](CN1)[C@H]3CCCC(=O)N3C2

0

Mifepristone is a 3-oxo-Delta(4) steroid, an acetylenic compound and a tertiary amino compound. It has a role as a contraceptive drug, a synthetic oral contraceptive, a hormone antagonist and an abortifacient. It derives from a hydride of an estrane.

CN1CCC2=CC3=C(C=C2[C@H]1[C@H]4C5=C(C6=C(C=C5)OCO6)C(=O)O4)OCO3

0

D-glucitol 3-phosphate is an alditol 3-phosphate and a glucitol phosphate. It is functionally related to a D-glucitol.

C([C@@H]1[C@H]([C@@H]([C@](O1)(CO)O)O)O)OP(=O)(O)O

0

Chrysobactin is a catechol-type siderophore with a structure of D-lysyl-L-serine substituted on N(2) of the lysyl residue by a 2,3-dihydroxybenzoyl group. It is produced by the Gram-negative bacillus Dickeya dadantii (previously known as Erwinia chrysanthem). Only the catecholate hydroxyl groups participate in metal coordination, so chrysobactin cannot provide full 1:1 coordination of Fe(III); at neutral pH and concentrations of about 0.1 mM, ferric chrysobactin exists as a mixture of bis and tris complexes. It has a role as a siderophore and a bacterial metabolite. It is a member of catechols, a dipeptide, a monocarboxylic acid, a primary alcohol and a primary amino compound.

C([C@@H]1[C@@H](C(=O)[C@H]([C@@H](O1)O)O)O)O

0

(5R)-5-hydroxy-7-(4''-hydroxy-3''-methoxyphenyl)-1-phenyl-3-heptanone is a beta-hydroxy ketone that is (5R)-5-hydroxyheptan-3-one substituted by a phenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl moiety at position 7. Isolated from Alpinia officinarum, it exhibits antiviral activity against influenza virus. It has a role as an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a plant metabolite. It is a beta-hydroxy ketone and a member of guaiacols.

CN1CCC2=CC(=C(C=C2[C@H]1CC3=CC=C(C=C3)O)O)OC

0

Punctatin D is a tertiary alcohol.

CC1=CC2=C(C3=C(C4=C(C=C3[C@@H]([C@H]2O)O)C(=O)C5=C(C4=O)C=C(C=C5O)O)O)C(=C1C(=O)NC(C)C(=O)O)O

0

Xylopinine is an alkaloid.

C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O

0

(5alpha,17beta)-3-Methyl-androst-2-en-17-ol is an androstanoid.

C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O)O)O

0

Icaceine is a diterpene alkaloid that is 6,18:14,16-diepoxypimar-7-en-18-one substituted by a hydroxy group at position 3 and a dimethyl amino group at position 15. It is isolated from Icacina guessfeldtii. It has a role as a metabolite. It is a diterpene lactone, a pimarane diterpenoid, a tertiary amino compound and a diterpene alkaloid.

C[C@H]1CC2=CC3=C(C(=C2C4=C(C(=C(C=C4C[C@H]1C)OC)OC)OC)OC)OCO3

0

Homaline is a member of benzenes.

CCCCCCCCCCCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]2CCC(O2)[C@@H](CCCCCCCC[C@H](CC3=C[C@@H](OC3=O)C)O)O)O

0

N-acetyl-D-galactosamino-1,5-lactone is a delta-lactone.

CC(C)C1=C2[C@H]3C[C@H](C(=CC(=O)[C@@]3(CC[C@]2(CC1)C)C)CO)O

0

Cefotiam hexetil dihydrochloride is the dihydrochloride salt of cefotiam 1-(cyclohexyloxycarbonyloxy)ethyl ester. It is used as a prodrug for cefotiam. It has a role as an antibacterial drug and a prodrug. It contains a cefotiam hexetil ester. It is functionally related to a cefotiam.

C1CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O

0

(2S,3S,6R)-3-[[3-Amino-5-[carbamimidoyl(methyl)amino]pentanoyl]amino]-6-(4-amino-2-oxopyrimidin-1-yl)-3,6-dihydro-2H-pyran-2-carboxylic acid is an organooxygen compound and an organonitrogen compound. It is functionally related to a beta-amino acid.

C[C@@]1([C@H]2[C@@H]3[C@@H](N=C(N[C@]34[C@@H]([C@](O2)(O[C@H]1C4O)O)O)N)O)O

0

Bioresmethrin is a resmethrin and a member of furans. It has a role as a pyrethroid ester insecticide.

C[C@H]1C2=NC(=C(O2)C)C(=O)NCC3=NC(=CS3)C(=O)N[C@@H](C4=NC(=CS4)C(=O)N1)C(C)C

0

(R)-diclofop-methyl is a methyl 2-[4-(2,4-dichlorophenoxy)phenoxy]propanoate that is the (R)-enantiomer of diclofop-methyl. It is an enantiomer of a (S)-diclofop-methyl.

B([C@H](CC(C)C)NC(=O)[C@H](CC1=CC=CC=C1)NC(=O)C2=NC=CN=C2)(O)O

0

17beta-Hydroxy-2alpha-(methoxymethyl)-17-methyl-5alpha-androstan-3-one is a 3-oxo-5alpha-steroid.

CNC1=C2C(=NC=N1)N(C=N2)[C@H]3C[C@@H]([C@H](O3)CO)O

0

Geniposidic acid is a terpene glycoside.

CCCCCCCCCCCCO[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)O)O)O)O

0

N-[(9-beta-D-ribofuranosyl-2-methylthiopurin-6-yl)carbamoyl]threonine is an N-(adenosin-N(6)-ylcarbonyl)threonine in which the adenosine ring is carrying a 2-methylthio substituent. It is a N-(adenosin-N(6)-ylcarbonyl)threonine and a L-threonine derivative. It is functionally related to an adenosine.

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O

0

2'-deoxymugineic acid is a tricarboxylic acid. It is functionally related to a mugineic acid. It is a conjugate acid of a 2'-deoxymugineate.

C[C@]12CC[C@@H](CC1=CCC3C2CC[C@]4([C@@]3(CCC4C5=CC(=O)OC5)O)C)O

0

17abeta-Hydroxy-D-homoandrost-4-en-3-one propionate is a carboxylic ester.

[C@@H]1([C@H]([C@H](O[C@@H]([C@@H]1O)OP(=O)(O)O)C(=O)O)O)O

0

Valiolamine is an amino cyclitol.

CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCSC)C=O)NC(=O)C

0

Ent-tamsulosin hydrochloride is a hydrochloride resulting from the reaction of equimolar amounts of ent-tamulosin and hydrogen chloride. It contains an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin hydrochloride.

CN1[C@H](C(=O)N([C@](C1=O)(CC2=CC(=CC=C2)O)O)C)CC3=CNC4=C3C(=CC=C4)[N+](=O)[O-]

0

Fawcettimine is an azaspiro compound.

CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CCC(=O)C4)C)C

0

5alpha-Androstan-3alpha-ol is a 3-hydroxy steroid. It has a role as an androgen.

CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC(=C4)C=O)C)C

0

DT2 is an oligonucleotide comprised of two thymidine residues connected via a 3'->5' phosphodiester linkage. It contains a dTMP 3'-end residue.

CC(=O)[C@H]1CC[C@@H]2[C@@]1(C[C@@H]([C@]3([C@H]2C[C@@H](C4=CC(=O)CC[C@@]43C)F)F)O)C

0

2-deoxyribose 5-triphosphate is a 2-deoxyribose triphosphate in which the triphosphate group is located at position 5. It is functionally related to a 2-deoxy-D-ribose.

C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OC(=O)CCC4=CC=CO4)CCC5=CC(=O)CC[C@H]35

0

Clevudine is a pyrimidine 2'-deoxyribonucleoside.

CSCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC1=CC=CC=C1)C(=O)N)NC(=O)[C@H](CC2=CNC3=CC=CC=C32)N

0

(-)-argemonine is a 2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene. It has a role as a plant metabolite. It is an enantiomer of a (+)-argemonine.

CCCCCCCCC[C@@H](CC(=O)CCC1=CC(=C(C=C1)O)OC)O

0

16,17-didehydroprogesterone is a 20-oxo steroid, a 3-oxo-Delta(4) steroid and an enone. It is functionally related to a progesterone.

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)N)C(=O)O

0

Estramustine sodium phosphate is an organic sodium salt which is the disodium salt of estramustine phosphate. It contains an estramustine phosphate(2-).

C[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

0

(7R,9R)-9-acetyl-7-[[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyl-2-oxanyl]oxy]-6,9,11-trihydroxy-8,10-dihydro-7H-tetracene-5,12-dione is an anthracycline.

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]4[C@]5([C@@]3(CC[C@@H](C5)O)C)O4)C

0

Pro-Tyr is a dipeptide formed from L-proline and L-tyrosine residues. It has a role as a metabolite.

CCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C

0

Alpha-D-Manp-(1->6)-alpha-D-Manp is an alpha-D-Manp-(1->6)-D-Manp having alpha-configuration at the reducing end anomeric centre.

CC[C@H]1CN2CCC3=CC(=C(C=C3[C@@H]2C[C@@H]1C[C@@H]4C5=CC(=C(C=C5CCN4)OC)OC)OC)OC.O.Cl.Cl

0

N-acetyl-beta-D-galactosamine 4-sulfate is a galactosamine sulfate that is N-acetyl-beta-D-galactosamine in which the hydroxy group at position 4 has been converted into its sulfate derivative. It is functionally related to a N-acetyl-beta-D-galactosamine.

CC([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O

0

Armillyl everninate is a benzoate ester and a sesquiterpenoid.

C1=CC=C(C(=C1)[N+](=O)[O-])O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O

0

Irehine is a corticosteroid hormone.

CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@@H]5CC(CC[C@@]5(CC=C4[C@@]3(CC[C@H]2C1(C)C)C)C(=O)O)(C)C)C)C

0

(2S,3S)-pterosin C is a member of indanones. It has a role as a metabolite.

CN1C2CCC1[C@H]([C@H](C2)OC(=O)C3=CC=CC=C3)C(=O)O

0

Malvidin 3-galactoside is an anthocyanidin glycoside.

COC(=O)C1=CO[C@H]([C@H]2[C@@H]1[C@@H](C=C2CO)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O

0

Cortisol octanoate is a corticosteroid hormone.

C[C@H]1C[C@@H]2[C@H](C[C@]3([C@H]1CCC3=O)C)C(=C)C(=O)O2

0

PC(4:0/4:0) is a 1,2-diacyl-sn-glycero-3-phosphocholine.

C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)N

0

3beta,12alpha-dihydroxy-5beta-cholan-24-oic acid is a dihydroxy-5beta-cholanic acid in which the two hydroxy groups are located at positions 3beta and 12alpha. The 3beta-hydroxy epimer of deoxycholic acid. It has a role as a human metabolite. It is a bile acid, a dihydroxy-5beta-cholanic acid, a 12alpha-hydroxy steroid and a 3beta-hydroxy steroid. It is a conjugate acid of a 3beta,12alpha-dihydroxy-5beta-cholan-24-oate.

CC1=C2[C@@H]3[C@]4(O3)CC[C@H]5[C@]([C@@H]4C=C2OC1=O)(CCCC5(C)C)C

0

Tingenone is a member of cyclohexanones.

C[C@H]1CC2=C(C(=CC(=C2[C@@H](N1)C)OC)O)C3=C4C=CC=C(C4=C(C=C3C)OC)OC

0

9-Fluoro-11beta-hydroxy-16alpha-methylpregn-4-ene-3,20-dione is a corticosteroid hormone.

CO[C@@H]1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O)O

0

5alpha-Androstan-3beta-ol is a 3-hydroxy steroid. It has a role as an androgen.

C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)OP(=O)(O)O)CO)O)O)O)O

0

Ent-tamsulosin is a 5-(2-{[2-(2-ethoxyphenoxy)ethyl]amino}propyl)-2-methoxybenzenesulfonamide that has (S)-configuration. The enantiomer of tamsulosin. It is a conjugate base of an ent-tamsulosin(1+). It is an enantiomer of a tamsulosin.

C([C@H]([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O)OP(=O)(O)O

0

N-Acetyl-L-leucyl-L-isoleucylglycyl-L-valyl-N-methyl-L-prolinamide is an oligopeptide.

C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

0

17beta-Hydroxy-2alpha,17-dimethyl-4,9(11)-androstadien-3-one is a 3-hydroxy steroid. It has a role as an androgen.

C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC4=CC(=O)CC[C@]34C)C

0

17beta-Hydroxy-4,17-dimethyl-4-azaandrost-5-en-3-one is an oxo steroid.

C1=C(C=C(C(=C1O)O)O)C2=[O+]C3=CC(=CC(=C3C=C2O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O.[Cl-]

0

Panamine is an alkaloid.

C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O

0

17beta-hydroxy-5alpha-androstane acetate is a steroid ester that is 5alpha-androstane substituted by an acetoxy group at position 17. It is a steroid ester, an androstanoid and an acetate ester. It derives from a hydride of a 5alpha-androstane.

C[C@]1(CC[C@@H]2[C@@H]([C@@H]3[C@@]14[C@@H](O4)[C@@H]5[C@]3(O5)C)OC(=O)C2=C)O

0

N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydro-2H-1-benzopyran-4-yl]-N-hydroxyacetamide is a 1-benzopyran.

C[C@H]1[C@@H]([C@H](O[C@H]1C2=CC(=C(C=C2)OC)OC)C3=CC(=C(C=C3)OC)OC)C

0

Narcissidine is a member of phenanthridines.

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)OCC(=O)O

0

Brovincamine is an alkaloid.

C[C@]12CC[C@H]3[C@H]([C@@H]1CCC(=O)O2)CCC4=C3C=CC(=C4)O

0

Brinzolamide is a sulfonamide and a thienothiazine. It has a role as an antiglaucoma drug and an EC 4.2.1.1 (carbonic anhydrase) inhibitor.

CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@H](C4=CC(=O)CC[C@]34C)OC(=O)C)C

0

Mesulergine is a member of the class of ergot alkaloids that is known to act on serotonin and dopamine receptors. It has a role as an antiparkinson drug, a dopamine agonist and a serotonergic antagonist. It is an ergot alkaloid and a member of sulfamides. It derives from a hydride of an ergoline.

C[C@]12CCC(=O)C(C1=CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(C)O)C)(C)C

0