mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[S@@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> is an S-adenosyl-L-methionine zwitterion that has S-configuration; major species at pH 7.3. It is also related to or classified as S-adenosyl-L-methionine zwitterion .
The molecule <smiles>CC(C)NC[C@H](O)COc1ccc(CC(N)=O)cc1</smiles> is the (S)-enantiomer of atenolol. It has the role of beta-adrenergic antagonist. It is also related to or classified as atenolol .
The molecule <smiles>[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> is A penicillanic acid ester that is the 1-phthalidyl ester of ampicillin. It is a prodrug of ampicillin. It has the role of prodrug. Its functional parent is ampicillin. Its functional parent is o-phthalaldehydic acid. It is also related to or classified as penicillanic acid ester.
The molecule <smiles>CCCCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and an octadecenoyl-CoA(4-). It is a conjugate base of a trans-2-octadecenoyl-CoA.
The molecule <smiles>O=C(O)/C=C/C=C/C(=C/C=C/C1[C@](O)(/C(=C/C)/C)[C@H]2O[C@H]2[C@H]3[C@H]1CC=C(C3)C)/C</smiles> is Anthracobic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>CCCN(C)C[C@@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)O[C@@H](CCCCO1)C)[C@@H](C)CO)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC\\1(C2=C(C=CC(=C2)S(=O)(=O)[O-])N(/C1=C/C=C/C3=C4C=CC(=[N+](CCCS(=O)(=O)[O-])CCCS(=O)(=O)[O-])C=C4OC(=C3)C(C)(C)C)CCCC(=O)O)CCCS(=O)(=O)[O-].[Na+].[Na+].[Na+]</smiles> is an organic trisodium salt having 2-(3-{7-[bis(3-sulfonatopropyl)amino]-2-tert-butylchromenium-4-yl}prop-2-en-1-ylidene)-1-(3-carboxypropyl)-3-methyl-3-(3-sulfonatopropyl)indoline-5-sulfonate as the counterion. It has a role as a fluorochrome. It contains a DY-634(3-).
The molecule <smiles>N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N</smiles> is A quinodimethane that is p-quinodimethane in which the methylidene hydrogens are replaced by cyano groups. Its functional parent is p-quinodimethane. It is also related to or classified as nitrile . It is also related to or classified as alicyclic compound, quinodimethane.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@H]([NH3+])[C@@H]1O)OP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-beta-L-daunosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has the role of bacterial metabolite. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1(=NC(=NC(=N1)C2=NC(=CC=C2)C(F)(F)F)NCC(O)(C)C)NC=3C=CN=C(C3)C(F)(F)F</smiles> is A 1,3,5-triazine which is substituted by (2-hydroxy-2-methylpropyl)nitrilo, 6-(trifluoromethyl)pyridin-2-yl and [2-(trifluoromethyl)pyridin-4-yl]nitrilo groups at positions 2,4 and 6, respectively. It is an isocitrate dehydrogenase-2 (IDH2) inhibitor which has been approved for the treatment of adults with relapsed or refractory acute myeloid leukaemia (AML). It has the role of EC 1.1.1.42 (isocitrate dehydrogenase) inhibitor. It has the role of antineoplastic agent.  It is also related to or classified as tertiary alcohol . It is also related to or classified as organofluorine compound . It is also related to or classified as 1,3,5-triazines, aminopyridine, secondary amino compound, aromatic amine.
The molecule <smiles>C[S@+](CC[C@H]([NH3+])C([O-])=O)C[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2C=NC3=C2N=CN=C3N</smiles> is an S-adenosyl-L-methionine zwitterion that has R-configuration; major species at pH 7.3. It is also related to or classified as S-adenosyl-L-methionine zwitterion .
The molecule <smiles>C(CCCC(=O)O)CCCC(=O)O</smiles> is an alpha,omega-dicarboxylic acid that is heptane substituted at positions 1 and 7 by carboxy groups. It has a role as an antibacterial agent, an antineoplastic agent, a dermatologic drug and a plant metabolite. It is a conjugate acid of an azelaate(2-) and an azelaate.
The molecule <smiles>CCCCOP(=O)(OCCCC)OCCCC</smiles> is A trialkyl phosphate that is the tributyl ester of phosphoric acid. It is also related to or classified as trialkyl phosphate.
The molecule <smiles>[C@H]1([C@H](C([C@H]([C@@H](C1O)OP(=O)([O-])[O-])OP(=O)([O-])[O-])O)OP(=O)([O-])[O-])OP(=O)([O-])[O-]</smiles> is octaanion of myo-inositol 1,3,4,6-tetrakisphosphate arising from global deprotonation of the phosphate OH groups; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a myo-inositol 1,3,4,6-tetrakisphosphate.
The molecule <smiles>O=C1C2=C(O)C(=CC=C2C(=O)C3=C1C=C[C@]4([C@]3(O[C@@H]5O[C@H]([C@@H](O)CC5)C)C(=O)C[C@@](O)(C)C4)O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)C(C8)=O)C)CC7)C)C</smiles> is Kerriamycin A.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)C(F)(F)F)[C@H](C)CO)C)CNC</smiles> is 1-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN1C=NC2=C(C1=N)N=CN2[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O</smiles> is a methyladenosine carrying a methyl substituent at position 1. It has a role as a human metabolite. It derives from an adenosine.
The molecule <smiles>C1O[C@]([C@H]([C@@H]([C@@H]1O)O)O)(O)C[NH2+][C@H](C([O-])=O)CC=2C=CC(=CC2)O</smiles> is major species at pH 7.3. It is also related to or classified as amino-acid betaine.
The molecule <smiles>C1=C(C=C2C(=N1)NC=C2CC3=CN=C(C=C3)NCC4=CC=C(N=C4)C(F)(F)F)Cl</smiles> is A pyrrolopyridine that is 5-chloro-1H-pyrrolo[2,3-b]pyridine which is substituted by a [6-({[6-(trifluoromethyl)pyridin-3-yl]methyl}amino)pyridin-3-yl]methyl group at position 3. It is a potent multi-targeted receptor tyrosine kinase inhibitor of CSF-1R, KIT, and FLT3 (IC50 of 20 nM, 10 nM and 160 nM, respectively). Approved by the FDA for the treatment of adult patients with symptomatic tenosynovial giant cell tumor (TGCT). It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as organochlorine compound . It is also related to or classified as organofluorine compound . It is also related to or classified as aminopyridine, pyrrolopyridine, secondary amino compound.
The molecule <smiles>Cl.COc1ccc(CCN(C)CCC[C@@](C#N)(C(C)C)c2ccc(OC)c(OC)c2)cc1OC</smiles> is A hydrochloride salt resulting from the reaction of equimolar amounts of dexverapamil and hydrogen chloride. It competitively inhibits the multidrug resistance efflux pump P-glycoprotein (MDR-1, EC 3.6.3.44), thereby potentially increasing the effectiveness of a wide range of antineoplastic drugs which are inactivated by MDR-1 mechanisms. Dexverapamil hydrochloride exhibits lower calcium antagonistic activity and toxicity than racemic verapamil hydrochloride. It has the role of EC 3.6.3.44 (xenobiotic-transporting ATPase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CN1Cc2c(ncn2-c2ccsc2C1=O)C(=O)OC(C)(C)C</smiles> is Ro 19-4603. It is also related to or classified as tert-butyl ester . It is also related to or classified as organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>S1C(=N[C@@](C1)(C(=O)OCCC2=CC=C(O)C=C2)C)C3=NC=CC=C3O</smiles> is (R)-desferri-ferrithiocinmethylester. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C(CS(=O)[O-])[NH3+]</smiles> is zwitterionic form of hypotaurine arising from migration of a proton from the sulfonate group to the amino group; major species at pH 7.3. It is a conjugate acid of a hypotaurine(1-). It is a tautomer of a hypotaurine.
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=CC=C3)[C@@H](C)CO)C)CNC</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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>CCCCCCCCC/C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a polyunsaturated fatty acyl-CoA(4-) obtained by deprotonation of phosphate and diphosphate OH groups of (2E,4E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a 6-saturated-trans,trans-2,4-dienoyl-CoA(4-), a long-chain fatty acyl-CoA(4-) and a polyunsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E,4E)-tetradecadienoyl-CoA.
The molecule <smiles>CCC1=NC(C(=O)N)=C(NC2=CC=C(N3CCC(CC3)N4CCN(C)CC4)C(OC)=C2)N=C1NC5CCOCC5</smiles> is A member of the class of pyrazines that is pyrazine-2-carboxamide which is substituted by {3-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl}nitrilo, (oxan-4-yl)nitrilo and ethyl groups at positions 3,5 and 6, respectively. It is a potent inhibitor of FLT3 and AXL tyrosine kinase receptors (IC50 = 0.29 nM and 0.73 nM, respectively). Approved by the FDA for the treatment of acute myeloid leukemia in patients who have a FLT3 gene mutation. It has the role of antineoplastic agent. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of apoptosis inducer. It is also related to or classified as primary carboxamide . It is also related to or classified as monomethoxybenzene, piperidines, aromatic amine, pyrazines, N-methylpiperazine, oxanes, secondary amino compound.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C</smiles> is 2-methoxy-N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@](C)(O)C(=O)C(O)=O</smiles> is the S enantiomer of 3-hydroxy-3-methyl-2-oxopentanoic acid. It is a conjugate acid of (S)-3-hydroxy-3-methyl-2-oxopentanoate. It is also related to or classified as 3-hydroxy-3-methyl-2-oxopentanoic acid .
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a glycosylgalactose consisting of alpha-D-mannopyranose and beta-D-galactopyranose residues joined in sequence by a (1->3) glycosidic bond. It derives from a beta-D-galactose and an alpha-D-mannose.
The molecule <smiles>O=C1OC([C@]23O[C@@]45C(=O)[C@@]6(C[C@@](C2=C1)(C(=O)C)[C@]([C@]5(C(=O)O[C@H]4C)C6=C)(C)CC3=O)C)(C)C</smiles> is Dhilirolide N. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[O-]C(=O)[C@H]1N(CCC1)C([C@H](CCSC)NC(=O)[C@H]2N(CCC2)C(=O)CNC([C@H](CCCC[NH3+])NC([C@H](CC3=CN=CN3)NC([C@H](CO)NC([C@H](CC(C)C)NC([C@H](CCCNC(=[NH2+])N)NC(=O)[C@H]4N(CCC4)C([C@H](CCCNC(=[NH2+])N)NC([C@H](CCC(=O)N)[NH3+])=O)=O)=O)=O)=O)=O)=O)=O</smiles> is A peptide cation obtained from the protonation of the N-terminus amino group and L-arginyl side chains, and deprotonation of the C-terminus carboxy group of apelin-12. It is the major species at pH 7.3. It is a conjugate acid of apelin-12. It is also related to or classified as peptide cation.
The molecule <smiles>[O-]OP(=O)([O-])[O-]</smiles> is a trivalent inorganic anion obtained by removal of all three protons from peroxyphosphoric acid. It is a phosphorus oxoanion and a trivalent inorganic anion.
The molecule <smiles>CCCCCCCCCCCCN1CC(OC(C1)C)C</smiles> is a member of the class of morpholines that is 2,6-dimethylmorpholine in which the hydrogen attached to the nitrogen is replaced by a dodecyl group. The configuration at positions 2 and 6 is unknown or unspecified. It has a role as an antifungal agrochemical. It is a member of morpholines and a tertiary amino compound. It contains a dodecyl group.
The molecule <smiles>O=C(NCCC(=O)OC)C1=CC(O)=C(O)C=C1</smiles> is Peniginseng A. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CNC</smiles> is 1-cyclohexyl-3-[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. 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]([C@H]([C@@H](O1)O[C@@H]2[C@@H]([C@H]([C@H](O[C@@H]2C(=O)N)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3C(=O)N)O)NC(=O)C)O)NC(=O)C)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C)O)O[C@@H]5[C@@H]([C@H]([C@H]([C@H](O5)C(=O)N)O[C@@H]6[C@@H]([C@H]([C@H]([C@H](O6)C(=O)N)O)O)NC(=O)C)O)NC(=O)C)NC(=O)C)O)NC=O</smiles> is an amino hexasaccharide consisting of 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-alpha-D-galacturonamide, 2-acetamido-2-deoxy-beta-D-quinovose, 4-deoxy-4-formamido-beta-D-quinovose, 2-acetamido-2-deoxy-alpha-D-galacturonamide and 2-acetamido-2-deoxy-alpha-D-galacturonamide residues linked in a (1->4), (1->3), (1->2), (1->4), (1->4) sequence.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3</smiles> is N-[[(3S,9R,10R)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(CCCCCC)=C([H])CCCCCCCCCC([O-])=O</smiles> is an unsaturated long-chain fatty acid anion and the conjugate base of vaccenic acid, arising from deprotonation of the carboxylic acid group.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as unsaturated fatty acid anion, straight-chain fatty acid anion.
The molecule <smiles>O=C(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OCC1OC(N2C=NC=3C(=NC=NC32)N)C(O)C1OP(=O)([O-])[O-])C=CCCC=CCC=CCC</smiles> is (2E,6Z,9Z)-dodecatrienoyl-CoA(4-). It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CCCCCCCCCCCC(CC(=O)O[C@@H]1[C@H]([C@@H](O[C@@H]([C@H]1O)CO)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a UDP-amino sugar having 3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine as the sugar component. It derives from an UDP-alpha-D-glucosamine. It is a conjugate acid of an UDP-3-O-(3-hydroxytetradecanoyl)-N-acetyl-beta-glucosamine(2-).
The molecule <smiles>C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O)O)O)O</smiles> is a deoxyallose that is beta-D-allopyranose in which the hydroxy group at position 6 has been replaced by a hydrogen.
The molecule <smiles>[H][C@@](O)(C[C@H]1O[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)[C@H](NC(=O)CCCCCCCCCCCC(C)C)[C@@H](O)[C@H]1O)[C@@]1([H])O[C@H]([C@H](O)[C@@H]1O)n1ccc(=O)[nH]c1=O</smiles> is A nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by an 13-methyltetradecanoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has the role of antimicrobial agent. It is also related to or classified as nucleoside .
The molecule <smiles>[Na+].CC(C([O-])=O)c1ccc(CC2CCCC2=O)cc1</smiles> is an organic sodium salt having loxoprofen(1-) as the counterion. The parent acid, loxoprofen, is a prodrug that is rapidly converted to its active trans-alcohol metabolite following oral administration. It has the role of non-steroidal anti-inflammatory drug. It has the role of non-narcotic analgesic. It has the role of antipyretic. It has the role of EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4CO)O)C)C</smiles> is a 3beta-sterol that is 5alpha-cholest-8-en-3beta-ol carrying an additional hydroxymethyl substituent at position 4alpha. It has a role as a human metabolite. It is a 3beta-sterol and a cholestanoid.
The molecule <smiles>S(C=1C(=O)N2C=3C(=CC=NC3C1)C4=C2C=CC=C4)C</smiles> is 5-(Methylthio)canthin-6-one. It is also related to or classified as alkaloid . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)C</smiles> is 1-[(3S,9S,10R)-9-[(dimethylamino)methyl]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])[O-])O</smiles> is a 1-acyl-sn-glycerol 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidoyl-sn-glycero-3-phosphate. It is a conjugate base of a 1-icosanoyl-sn-glycero-3-phosphate.
The molecule <smiles>Cc1cc2nc3[nH]c(=O)[nH]c(=O)c3nc2cc1C</smiles> is A compound showing blue fluorescence, formed by a photolysis of riboflavin in acid or neutral solution. It has the role of plant metabolite. Its functional parent is alloxazine. It is also related to or classified as 7,8-dimethylbenzo[g]pteridine-2,4-dione.
The molecule <smiles>C=1C(O[C@@H](C1[O-])C)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as tetronic acid derivative.
The molecule <smiles>COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@H]([C@H]3[C@H](O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C5=CC(=C(C=C5)O)OC)O</smiles> is a lignan that is pinoresinol attached to a beta-D-glucopyranosyloxy group at position 4. It has been isolated from the roost of Scorzonera judaica. It has a role as a metabolite and a plant metabolite. It is a furofuran, a lignan, a beta-D-glucoside, a monosaccharide derivative and a member of guaiacols. It derives from a pinoresinol.
The molecule <smiles>CC1=C(C=O)C(C)(C)C[C@H](O)C1</smiles> is A monoterpenoid formally derived from beta-cyclocitral by hydroxylation. Its functional parent is beta-cyclocitral. It is also related to or classified as monoterpenoid.
The molecule <smiles>[C@@H]1([C@@H]([C@H](O[C@H]([C@@H]1O)O)C(=O)O)O)O</smiles> is a D-glucopyranuronic acid in which the anomeric centre has beta-configuration. It has a role as a metabolite. It is a conjugate acid of a beta-D-glucuronate.
The molecule <smiles>[H+].[Cl-].[H][C@]12SC(C)(C)[C@@H](N1C(=O)[C@H]2NC(=O)[C@H](N)c1ccccc1)C(=O)OC1OC(=O)c2ccccc12</smiles> is talampicillin hydrochloride. Its functional parent is talampicillin. It is also related to or classified as hydrochloride.
The molecule <smiles>O=CC1=C(OC)C=C(O)C=C1C</smiles> is Isoevernin aldehyde. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCCC(C)CCCCCCCCC(=O)O</smiles> is a branched-chain saturated fatty acid that is tetradecanoic acid in which one of the hydrogens at psoition 10 has been replaced by a methyl group. It is one of a number of methyl-branched fatty acids that have been identified as constituents of sheep perinephric fat. It is a branched-chain saturated fatty acid and a long-chain fatty acid. It derives from a tetradecanoic acid.
The molecule <smiles>C1(=NCC=2N(C=3C1=CC(=CC3)Cl)C(=NC2)C)C=4C=CC=CC4F</smiles> is an imidazobenzodiazepine that is 4H-imidazo[1,5-a][1,4]benzodiazepine which is substituted by a methyl, 2-fluorophenyl and chloro groups at positions 1, 6 and 8, respectively. It has the role of anxiolytic drug. It has the role of central nervous system depressant. It has the role of antineoplastic agent. It has the role of anticonvulsant. It has the role of sedative. It has the role of general anaesthetic. It has the role of muscle relaxant. It has the role of apoptosis inducer. It has the role of GABAA receptor agonist.  It is also related to or classified as organochlorine compound . It is also related to or classified as monofluorobenzenes . It is also related to or classified as imidazobenzodiazepine.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3R,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-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>CN(C)CCSS(O)(=O)=O</smiles> is an S-alkyl thiosulfate having 2-(dimethylamino)ethyl as the alkyl group. It is also related to or classified as S-alkyl thiosulfate . It is also related to or classified as tertiary amino compound.
The molecule <smiles>OC[C@H](O)[C@H](O)[C@H](O)COP([O-])([O-])=O</smiles> is dianion of D-ribitol 5-phosphate arising from deprotonation of both phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC(O)=O)c(C)c5CCC(O)=O)c(C)c4CCC(O)=O)c(C)c3CCC(O)=O</smiles> is coproporphyrinogen I. It has the role of mouse metabolite. It has the role of human metabolite. It is a conjugate acid of coproporphyrinogen I(4-). It is also related to or classified as coproporphyrinogen .
The molecule <smiles>O=C1N[C@H](C(=O)N[C@H]1CC2=CC=CC=C2)CC34OO[C@H]3NC5=C4C=CC=C5</smiles> is 2R, 3R-dioxeto-Cyclo-(L-Trp-L-Phe). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CC1=CC(=C(C=C1)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C)OCCOC2=C(C=CC(=C2)C3=C4C=C5CCC[N+]6=C5C(=C4OC7=C3C=C8CCCN9C8=C7CCC9)CCC6)N(CC(=O)OCOC(=O)C)CC(=O)OCOC(=O)C.[Br-]</smiles> is a fluorescent dye having an absorption wavelength of 580 nm and an emission wavelength of 601 nm, derived from a xanthene-based heteroheptacycle. It has a role as a fluorochrome. It is an organic bromide salt and an organic heteroheptacyclic compound. It contains a X-rhod-1(1+). It derives from a hydride of a 2,3,6,7,12,13,16,17-octahydropyrido[3,2,1-ij]quinolizino[1',9':6,7,8]chromeno[2,3-f]quinolin-18-ium.
The molecule <smiles>COc1cc(ccc1-c1nc2ncccc2[nH]1)S(C)=O</smiles> is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has the role of cardiotonic drug. It has the role of EC 3.1.4.* (phosphoric diester hydrolase) inhibitor. It has the role of adenosine A1 receptor antagonist. It is also related to or classified as sulfoxide . It is also related to or classified as imidazopyridine.
The molecule <smiles>CCCCCCCCCCCCCCC/C=C/C(=O)O</smiles> is an octadecenoic acid with the double bond at position 2. It is an octadecenoic acid and an alpha,beta-unsaturated monocarboxylic acid. It derives from a hydride of an octadec-2-ene.