mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)O)[H])(OC1=O)CC[C@H]2O)[H])C</smiles> is an epi-gibberellin that is gibberellin A1 differing in configuration at C-3 (C-2 using gibbane skeletal numbering). It is also related to or classified as epi-gibberellin.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCCC1CC1CCCCCCCCCCCCCCCCCCCC(C(C)CCCCCCCCCCCCCCCCCC)OC)O)C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)O)O)O</smiles> is a mycolate ester formed by esterification of (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid with the 6-OH of D-glucose. It has a role as an antigen. It derives from a D-glucopyranose and a (2R)-2-{(1R)-1-hydroxy-15-[2-(20-methoxy-21-methylnonatriacontyl)cyclopropyl]pentadecyl}hexacosanoic acid.
The molecule <smiles>C=1(C(=C(C(=NC1N=NC2=CC=C(C=C2S(O)(=O)=O)S(O)(=O)=O)C)O)C(=O)[H])COP(O)(=O)O</smiles> is an arenesulfonic acid that is pyridoxal 5'-phosphate carrying an additional 2,4-disulfophenylazo substituent at position 6. It has the role of purinergic receptor P2X antagonist. Its functional parent is pyridoxal 5'-phosphate. It is a conjugate acid of 5'-phosphonatopyridoxal-6-azobenzene-2,4-disulfonate. It is also related to or classified as azobenzenes . It is also related to or classified as methylpyridines, organic phosphate, arenesulfonic acid, monohydroxypyridine, pyridinecarbaldehyde.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)NC(C)C)OC[C@H]1C)C)OC)C</smiles> is 1-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)C1=C(O)C=CC=C1CCCCCCC/C=C\CCCCCC[C@@H](O)C</smiles> is Merulinic acid B. It is also related to or classified as long-chain fatty alcohol .
The molecule <smiles>C([C@@H]([C@@H]1C(=O)C(=O)C(=O)O1)O)O</smiles> is dehydroascorbic acid having the L-configuration. It has a role as a coenzyme, a mouse metabolite and a vitamin C. It derives from a L-ascorbic acid. It is a conjugate acid of a L-dehydroascorbate.
The molecule <smiles>C[C@H]1C[C@@H](C[C@]([C@H]([C@H]2[C@H]([C@@H](C1=O)OC(=O)C(C)C)C(=C)C(=O)O2)OC(=O)C(C)C)(C)O)O</smiles> is a germacranolide isolated from the aerial parts of Carpesium divaricatum. It exhibits cytotoxicity against the human tumor cells, A-549 (nonsmall cell lung), SK-OV-3 (ovary), SK-MEL-2 (skin), XF-498 (central nervous system) and HCT-15 (colon). It has a role as a metabolite and an antineoplastic agent. It is a cyclic ketone, a diol, a secondary alcohol, a tertiary alcohol and a germacranolide.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)C(=O)NC5CCCC5</smiles> is (6R,7R,8S)-7-[4-(1-cyclohexenyl)phenyl]-N-cyclopentyl-8-(hydroxymethyl)-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>NCC(F)=O</smiles> is an acyl flouride that is acetyl fluoride substituted by an amino group at position 2. It is a carcinogenic agent which induces hepatocellular carcinoma in rodents. It has the role of carcinogenic agent. Its functional parent is acetyl fluoride. It is also related to or classified as organofluorine compound . It is also related to or classified as acyl fluoride, primary amino compound.
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2F)[H])C</smiles> is A halo-gibberellin that is gibberellin A9 carrying a fluoro substituent at position 3beta (2beta using gibbane skeletal numbering). Its functional parent is gibberellin A9. It is also related to or classified as halo-gibberellin.
The molecule <smiles>C1=CC=C2C(=C1)NC(=O)O2</smiles> is a member of the class of benzoxazoles that is 2,3-dihydro-1,3-benzoxazole carrying an oxo group at position 2. It has a role as an allelochemical and a phytoalexin.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN(C)C[C@H]1[C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)O[C@@H](CCCCO1)C)[C@H](C)CO)C</smiles> is 4-chloro-N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(propyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC=C(C=C1)N=NC2=C(N=C(C=C2)N)N.Cl</smiles> is a hydrochloride obtained by combining phenazopyridine with one equivalent of hydrochloric acid. A local anesthetic that has topical analgesic effect on mucosa lining of the urinary tract. Its use is limited by problems with toxicity (primarily blood disorders) and potential carcinogenicity. It has a role as a carcinogenic agent, a local anaesthetic and a non-narcotic analgesic. It contains a phenazopyridine(1+).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=CC=C3</smiles> is N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=NC=CS3</smiles> is 2,2,2-trifluoro-N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>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</smiles> is a member of the class of aryltetrahydrofurans carrying two 3,4-dimethoxyphenyl substituents at positions 2 and 5 as well as two methyl groups at positions 3 and 4. It has a role as a bone density conservation agent, a neuroprotective agent, a platelet aggregation inhibitor and a plant metabolite. It is an aryltetrahydrofuran, a dimethoxybenzene, a ring assembly and a lignan.
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])OC4[C@@H]([C@@H]([C@H](O4)CO)O)O)O)O)N</smiles> is a nucleotide-sugar oxoanion that is the dianion of D-ribofuranosyl-ADP arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is a conjugate base of a D-ribofuranosyl-ADP.
The molecule <smiles>C=12C=3C(=O)C(C)=C[C@H]4[C@@H]([C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@H]([C@H](C=CC=C(C(NC(C(C1C(=C(C3O)C)O)=O)=CC2=O)=O)C)C)O)C)O)C)OC4O)C)O</smiles> is Rifamycin W-hemiacetal. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@H]2[C@@H]([C@@H](N2C(=O)CN1)CO)C3=CC=C(C=C3)Br</smiles> is (6R,7S,8R)-7-(4-bromophenyl)-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@@H](CN(C2=O)C)OC)C)C(=O)CC)C</smiles> is 1-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N(C=2C3=C(C=CC=C3)C=CC2)SC(=O)N1CC4=CC=CC=C4</smiles> is A member of the class of thiadiazolidines that is 1,2,4-thiadiazolidine-3,5-dione which is substituted by a naphthalen-1-yl group at position 2 and by a benzyl group at position 4. It is a non-ATP competitive inhibitor of glycogen synthase kinase 3beta (GSK3beta) and has neuroprotective effects. Currently under clinical investigation for the treatment of Alzheimer's disease and progressive supranuclear palsy. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inducer. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as benzenes, naphthalenes, thiadiazolidine.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H](C(=C)O[C@@H]1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O</smiles> is a UDP-amino sugar having N-acetylgalactosamine-5,6-ene as the amino sugar component. It has a role as a bacterial metabolite. It is a conjugate acid of an UDP-N-acetylgalactosamine-5,6-ene(2-).
The molecule <smiles>[C@]12([C@@]3([C@@]([C@@]4(CC[C@@]5(C[C@@]4([C@H]3C(=O)O)CC5=C)[H])[H])(OC1=O)CC[C@@H]2Cl)[H])C</smiles> is A halo-gibberellin that is gibberellin A9 carrying a chloro substituent at position 3beta (2beta using gibbane skeletal numbering). Its functional parent is gibberellin A9. It is also related to or classified as halo-gibberellin.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)CCC(F)(F)F</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(3,3,3-trifluoropropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCN1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is 1-cyclohexyl-3-[(4R,7S,8R)-5-(cyclopropylmethyl)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C3=C(C(OC4OC(C(OC5OC(C(O)C(C5)N(C)C)C)C(C4)N(C)C)C)C(O)(CC)CC3)C(=C2C(=O)C=6C1=C(O)C=CC6)O</smiles> is Roseorubicin B. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)O</smiles> is an L-tyrosine derivative having an N(alpha)-acetyl substituent and a 4-arsonophenyldiazenyl group at the 3-position of the benzene ring. It is a monoazo compound and a L-tyrosine derivative. It derives from an arsanilic acid.
The molecule <smiles>CN1CCC(=C2C3=C(CCC4=CC=CC=C42)SC=C3)CC1</smiles> is a benzocycloheptathiophene that is 9,10-dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thiophene 4-ylidene)-1-methylpiperidine which is joined from the 4 position to the 4 position of an N-methylpiperidine moiety by a double bond. It is a sedating antihistamine, with strong serotonin antagonist and weak antimuscarinic activity. It is generally used as the malate salt for the treatment of migraine and the prevention of headache attacks during cluster periods. It has a role as a serotonergic antagonist, a muscarinic antagonist and a histamine antagonist. It derives from a piperidine. It is a conjugate base of a pizotifen(1+).
The molecule <smiles>C=1(C=2C(=CC(=CC2)C(C)(C)C)C=CC1C(C)(C)C)S([O-])(=O)=O</smiles> is A naphthalenemonosulfonate obtained by the deprotonation of the sulfonic acid group of dibunic acid. It has the role of antitussive. It is also related to or classified as naphthalenemonosulfonate.
The molecule <smiles>[C@]12(CC[C@@](CC1=CC[C@@]3([C@]2(C)CCCC3(C)C)[H])(C=C)C)[H]</smiles> is A carbotricyclic compound that is isopimarane with double bonds introduced at the 7-8 and 15-16 positions and in which the hydrogen at position 9 is beta instead of alpha. It is also related to or classified as diterpene . It is also related to or classified as carbotricyclic compound.
The molecule <smiles>C1[C@@]2([C@H](C[C@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> 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 also related to or classified as 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane .
The molecule <smiles>C1[C@]2([C@@H](C[C@@](C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> 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 also related to or classified as 1-methyl-2-[(2-methylbenzyl)oxy]-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptane .
The molecule <smiles>C1C2(C(CC(C(C)C)(C1)O2)OCC3=C(C=CC=C3)C)C</smiles> is an oxabicycloalkane that is 1-methyl-4-(propan-2-yl)-7-oxabicyclo[2.2.1]heptan-2-ol in which the hydroxy group is substituted by a (2-methylphenyl)methoxy group.   It is also related to or classified as ether . It is also related to or classified as cineole, oxabicycloalkane.
The molecule <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](OC(=O)C=4C(=CC=CC4)NC)[C@H]3O)N)=O</smiles> is A purine ribonucleoside 5'-triphosphate that is GTP substituted at the 3' position by an N-methylanthraniloyl group. It has the role of fluorescent probe. Its functional parent is 3'-MANT-GDP. It is also related to or classified as purine ribonucleoside 5'-triphosphate.
The molecule <smiles>C1(NC(=NC2=C1N=CN2[C@@H]3O[C@H](COP(=O)(OP(=O)(OP(=O)(O)O)O)O)[C@@H](O)[C@H]3OC(C=4C=CC=CC4NC)=O)N)=O</smiles> is A purine ribonucleoside 5'-triphosphate that is GTP substituted at the 2' position by an N-methylanthraniloyl group. It has the role of fluorescent probe. Its functional parent is 2'-MANT-GDP. It is also related to or classified as purine ribonucleoside 5'-triphosphate.
The molecule <smiles>OC(CC([O-])=O)C([O-])=O</smiles> is A C4-dicarboxylate resulting from deprotonation of both carboxy groups of malic acid. It has the role of fundamental metabolite. Its functional parent is succinate(2-).  It is also related to or classified as C4-dicarboxylate . It is also related to or classified as malate.
The molecule <smiles>[O-]C(=O)COc1ccc(Cl)cc1Cl</smiles> is A chlorophenoxyacetate anion that is the conjugate base of  (2,4-dichlorophenoxy)acetic acid, obtained by deprotonation of the carboxy group. It is also related to or classified as chlorophenoxyacetate anion.
The molecule <smiles>C=1(Cl)C=C(C(OCC(=O)[O-])=CC1)Cl.[N+](CCO)(C)(C)C</smiles> is A quaternary ammonium salt resulting from the reaction of 2,4-D with choline. It is a post-emergence herbicide used for selective control of broadleaf weeds. It has the role of synthetic auxin. It has the role of agrochemical. It has the role of phenoxy herbicide. It is also related to or classified as quaternary ammonium salt.
The molecule <smiles>C1(=C(C(C(=O)O)=NC(=C1Cl)Cl)Cl)N</smiles> is A pyridinemonocarboxylic acid that is pyridine-2-carboxylic acid which is substituted by a chloro group at positions 3,5 and 6, and by an amino group at position 4. It is a systemic herbicide used to control deeply rooted herbaceous weeds and woody plants in rights-of-way, forestry, range lands, pastures, and small grain crops. It has the role of herbicide. It has the role of synthetic auxin. Its functional parent is picolinic acid. It is also related to or classified as pyridinemonocarboxylic acid, aminopyridine, organochlorine pesticide, chloropyridine.
The molecule <smiles>C1(=C(C(C(=O)OC)=NC(=C1Cl)Cl)Cl)N</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of picloram with methanol. It has the role of herbicide. Its functional parent is picloram. It is also related to or classified as methyl ester . It is also related to or classified as aminopyridine, chloropyridine.
The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)OC)(=O)=O)=O)OCC)NC</smiles> is A methyl ester resulting from the formal condensation of the carboxy group of ethametsulfuron with methanol. A herbicide used for the control of broad-leaved weeds in oil seed rape and fodder rape. It has the role of EC 2.2.1.6 (acetolactate synthase) inhibitor. It has the role of herbicide. Its functional parent is ethametsulfuron. It is also related to or classified as methyl ester .    It is also related to or classified as N-sulfonylurea . It is also related to or classified as aromatic ether, benzoate ester, diamino-1,3,5-triazine.
The molecule <smiles>[C@@]1(CC/C(/CO)=C/CO)([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)O</smiles> is A labdane diterpenoid that is peregrinol in which one of the hydrogens of the methyl group attached to the double bond has been replaced by a hydroxy group. Its functional parent is peregrinol. It is also related to or classified as primary allylic alcohol . It is also related to or classified as tertiary alcohol . It is also related to or classified as triol, labdane diterpenoid, carbobicyclic compound.
The molecule <smiles>C1(=NC(=NC(=N1)NC(NS(C=2C(=CC=CC2)C(=O)O)(=O)=O)=O)OCC)NC</smiles> is an N-sulfonylurea that is urea in which one of the nitrogens has been substituted by a 4-ethoxy-6-(methylamino)-1,3,5-triazin-2-yl group, while the other has been substituted by a (2-carboxyphenyl)sulfonyl group. It has the role of herbicide.    It is also related to or classified as N-sulfonylurea . It is also related to or classified as benzoic acids, aromatic ether, diamino-1,3,5-triazine.
The molecule <smiles>[C@]1([C@@H](CC[C@@]2([C@]1(C)CCCC2(C)C)[H])C)(CCC(C=C)=C)O</smiles> is A labdane diterpenoid resulting from the formal dehydration of the allylic hydroxy group of peregrinol. It is also related to or classified as tertiary alcohol . It is also related to or classified as labdane diterpenoid, carbobicyclic compound, olefinic compound.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCS(N)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A sulfinamide derivative of coenzyme A; major species at pH 7.3. Its functional parent is coenzyme A(4-). Its functional parent is organophosphate oxoanion. It is also related to or classified as S-conjugate.
The molecule <smiles>[NH3+][C@@H](CCC(=O)N[C@@H](CS(=O)N)C(=O)NCC(=O)[O-])C(=O)[O-]</smiles> is A sulfinamide glutathione peptide anion; major species at pH 7.3. It is also related to or classified as glutathione derivative.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> is A nitrosothio compound that is coenzyme A in which the thiol group is replaced by a nitrososulfanediyl group. Its functional parent is coenzyme A. It is a conjugate acid of S-nitroso-coenzyme A(4-). It is also related to or classified as nitrosothio compound .
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N1C=NC2=C1N=CN=C2N)[C@@H](O)C(=O)NCCC(=O)NCCSN=O</smiles> is tetraanion of S-nitrosothiol arising from deprotonation of phosphate and diphosphate groups; Major species at pH 7.3. Its functional parent is coenzyme A(4-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>N[C@@H](CCC(=O)N[C@@H](CSN=O)C(=O)NCC([O-])=O)C([O-])=O</smiles> is A peptide anion obtained by deprotonation of both carboxy groups of S-nitrosoglutathione. It is also related to or classified as peptide anion.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C3CC3)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(cyclopropylmethyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>O1[C@H](C(O)(C)C)[C@@H](O)[C@@H]2[C@]3([C@@H]1CC[C@]4([C@@]3(O)CC[C@@H]5[C@@]4(C=6NC=7C=CC=C(C7C6C5)C[C@@H](O)C(O)(C)C)C)C)O2</smiles> is Drechmerin F. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCC=2C=CC(=CC2)C(C)(C)C)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-(4-tert-butylbenzyl)-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>NC[C@H]1O[C@H]([C@H](OP(O)(O)=O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A 5'-deoxyribonucleotide having uracil as the nucleobase, an amino substituent at the 5'-position and a phosphate group at the 2'-position. It is also related to or classified as 5'-deoxyribonucleotide.
The molecule <smiles>CNCCC(Oc1ccc(cc1)C(F)(F)F)c1ccccc1</smiles> is an aromatic ether consisting of 4-trifluoromethylphenol in which the hydrogen of the phenolic hydroxy group is replaced by a 3-(methylamino)-1-phenylpropyl group. It is also related to or classified as aromatic ether, secondary amino compound, (trifluoromethyl)benzenes.
The molecule <smiles>Cl.FC(F)(F)C1=CC=C(OC(C2=CC=CC=C2)CCNC)C=C1</smiles> is N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]-1-propanamine hydrochloride (1:1).  It is also related to or classified as N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine . It is also related to or classified as hydrochloride.
The molecule <smiles>Cn1c(\C=C\c2cccc(Cl)c2)nc2n(C)c(=O)n(C)c(=O)c12</smiles> is caffeine substituted at its 8-position by an (E)-3-chlorostyryl group. It has the role of EC 1.4.3.4 (monoamine oxidase) inhibitor. It has the role of adenosine A2A receptor antagonist. Its functional parent is caffeine. It is also related to or classified as trimethylxanthine, monochlorobenzenes.
The molecule <smiles>C1[C@]2([C@]3([C@@]([C@@]4(C(=CC(CC4)=O)[C@H](C3)C)C)(CC[C@@]2([C@@](C1)(OC(C)=O)C(=O)C)C)[H])[H])[H]</smiles> is an acetate ester resulting from the formal condensation of the 17alpha-hydroxy group of medroxyprogesterone with the carboxy group of acetic acid. A widely used progestin in menopausal hormone therapy and in progestogen-only birth control. It has the role of antioxidant. It has the role of inhibitor. It has the role of antineoplastic agent. It has the role of female contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of androgen. It has the role of progestin. It has the role of adjuvant. Its functional parent is medroxyprogesterone.  It is also related to or classified as acetate ester .  It is also related to or classified as 3-oxo-Delta(4) steroid . It is also related to or classified as 20-oxo steroid, steroid ester, corticosteroid.