mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)OCC3=CC=CC=C3)[C@H](C)CO</smiles> is N-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-N-methylcarbamic acid (phenylmethyl) ester. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](C(NC1=CC=CC=C1C(N[C@H](CCS)O)=O)=O)N</smiles> is A member of the class of benzamides that is 2-aminobenzoic acid in which the hydrogen atom of the carboxy group has been substituted by a [(1S)-1-hydroxy-3-mercaptopropyl]nitrilo group and in which one of the the hydrogens of the amino group has been substituted by a (2R)-2-aminopropanoyl group. It is a metabolite isolated from the endophytic fungus, Fusarium chlamydosporium. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is D-alanine. It is also related to or classified as secondary carboxamide .  It is also related to or classified as thiol . It is also related to or classified as benzamides, organic hydroxy compound, primary amino compound.
The molecule <smiles>CC1=C(C(=NO1)C2=CC=CC=C2)C(=O)N[C@H]3[C@@H]4N(C3=O)[C@H](C(S4)(C)C)C(=O)O</smiles> is a penicillin antibiotic carrying a 5-methyl-3-phenylisoxazole-4-carboxamide group at position 6beta. It has a role as an antibacterial agent and an antibacterial drug. It is a conjugate acid of an oxacillin(1-).
The molecule <smiles>[H]C(C)=C([H])SC([H])=C([H])C</smiles> is an organic sulfide that is hydrogen sulfide substituted by two prop-1-en-1-yl groups. It is a volatile constituent found in garlic and onions. It has the role of volatile oil component. It has the role of flavouring agent. It is also related to or classified as organic sulfide . It is also related to or classified as olefinic compound.
The molecule <smiles>C([O-])([C@](O)(C(=O)COP([O-])([O-])=O)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-oxoisoapionate 4-phosphate(3-) .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)CC3CCCC3)[C@@H](C)CO</smiles> is (8S,9R)-9-[[cyclopentylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. 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)NC2=NC(=NC(=N2)N(CCO)CCO)NC3=CC(=C(C=C3)/C=C/C4=C(C=C(C=C4)NC5=NC(=NC(=N5)NC6=CC=CC=C6)N(CCO)CCO)S(=O)(=O)O)S(=O)(=O)O</smiles> is an organosulfonic acid comprising stilbene having 4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino groups at the 4 and 4'-positions and sulfo groups at the 2- and 2'-positions. It has a role as a fluorochrome. It is an organosulfonic acid and a member of 1,3,5-triazines. It is a conjugate acid of a 4,4'-bis({4-anilino-6-[bis(2-hydroxyethyl)amino]-1,3,5-triazin-2-yl}amino)stilbene-2,2'-disulfonate. It derives from a hydride of a stilbene.
The molecule <smiles>S(OC=1C=C(C2OC=3C(C(=O)C2)=C(O)C=C(O)C3)C=CC1OC)(O)(=O)=O</smiles> is hesperetin 3'-O-sulfate. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>N1C(N=C2C(C1=O)=NC=C(N2C[C@@H]([C@@H]([C@@H](C)O)O)O)C)=O</smiles> is A pteridine that is lumazine substituted with a 1,5-dideoxy-1-D-ribityl group at position 8 and a methyl group at position 7; one of 20 modifications to the potent microbial riboflavin-based metabolite antigen 5-(2-oxopropylideneamino)-6-D-ribityl aminouracil (5-OP-RU), an activator of mucosal-associated invariant T (MAIT) cells when presented by the MR1 protein (reported in MED:32123373). Its functional parent is ribitol. Its functional parent is lumazine. It is also related to or classified as pteridines.
The molecule <smiles>Cn1c(=O)ccn([C@@H]2O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]2O)c1=O</smiles> is A pyrimidine ribonucleoside 5'-monophosphate having 3-methyluracil as the nucleobase. Its functional parent is uridine 5'-monophosphate. It is also related to or classified as pyrimidine ribonucleoside 5'-monophosphate.
The molecule <smiles>C([O-])(C(O)(C(=O)COP([O-])([O-])=O)CO)=O</smiles> is major microspecies at pH 7.3. Its functional parent is 3-oxoisoapionate. It is also related to or classified as hydroxy monocarboxylic acid anion, phosphoric ester.
The molecule <smiles>OCC(=O)CC(=O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of 5-hydroxy-2,4-dioxopentanoic acid. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>O[C@]12C34[C@@]5(C[C@](C4N(C[C@@]5(CCC3O)C)CC)([C@]6(O)C1C(O)[C@](C2)([C@@H](OC)C6)[H])[H])[H]</smiles> is Karacolidine. Its functional parent is aconitane. It is also related to or classified as diterpene alkaloid.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCC(=O)O)O)OC(=O)C2=CNC3=CC=CC=C32</smiles> is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside derived from 10-hydroxydecanoic acid. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is a 4-O-(1H-indol-3-ylcarbonyl)ascaroside, a monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a 10-hydroxycapric acid.
The molecule <smiles>N1C([C@H](NC([C@H](NC([C@H](NC(C(NC(C[C@H](OC([C@H](NC([C@H]1CC=2C=CC(=CC2)O)=O)[C@H](CC)C)=O)[C@H](CCCCCCCCCCC)C)=O)[C@H](C)O)=O)C)=O)C)=O)CCC(N)=O)=O</smiles> is fusaripeptide A. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as heterodetic cyclic peptide.
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)C(=O)NC(C)C</smiles> is (4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-N-propan-2-yl-14-(2,2,2-trifluoroethylsulfonylamino)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CN(C(=O)N=C1N)C[C@@H](CO)OCP(=O)([O-])[O-]</smiles> is the dianion obtained by removal of two protons from the phosphonic acid group of cidofovir. It is a pyrimidone and an organophosphonate oxoanion. It is a conjugate base of a member of cidofovir anhydrous and a cidofovir(1-).
The molecule <smiles>O=C(OCCC1=CC=C(O)C=C1)CCC(=O)[C@@H](O)C</smiles> is Trichodenol B. It is also related to or classified as alcohol . It is also related to or classified as phenols .
The molecule <smiles>C([O-])([C@](O)(C(=O)CO)CO)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as 3-oxoisoapionate .
The molecule <smiles>O[C@H]1[C@H](O)[C@@](O)(COP([O-])([O-])=O)O[C@@H]1COP([O-])([O-])=O</smiles> is A D-fructofuranose 1,6-bisphosphate(4-) that is the conjugate base of beta-D-fructofuranose 1,6-bisphosphate. Its functional parent is beta-D-fructofuranose. It is also related to or classified as D-fructofuranose 1,6-bisphosphate(4-) .
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O</smiles> is a deoxytalose that is alpha-D-talopyranose in which the hydroxy goroup at position 6 has been replaced by a hydrogen.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=C(C=C(C=C3)OC)OC)[C@@H](C)CO</smiles> is 3-(2,4-dimethoxyphenyl)-1-[[(8S,9S)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O([C@@H]1O[C@@H]([C@@H](O)[C@H](O[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2O)CO)[C@H]1NC(=O)C)CO)[C@H]3[C@@H](O)[C@H](OC(O)[C@@H]3O)CO[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is A branched amino pentasaccharide that is D-galactopyranose which has been glycosylated at positions 3 and 6 by 2-acetamido-2-deoxy-3-O-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3=NC=CN=C3)C)OC)C</smiles> is N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H](CCC(=O)O)[C@H]1CC(=O)[C@@]2([C@@]1(CC(=O)C3=C2[C@H](C[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)O)C)C</smiles> is a tetracyclic triterpenoid that is 25,26,27-trinorlanost-8-en-24-oic acid substituted by hydroxy groups at positions 3 and 7 and oxo groups at positions 11 and 15 respectively (the 3beta,5alpha,7beta stereoisomer). Isolated from the fruiting bodies of Ganoderma lucidum, it exhibits cytotoxicity against tumour cells. It has a role as a metabolite, an EC 3.1.1.8 (cholinesterase) inhibitor and an antineoplastic agent. It is a tetracyclic triterpenoid, a cyclic terpene ketone, a dioxo monocarboxylic acid and a secondary alcohol.
The molecule <smiles>[H][C@]12CSc3[nH]c4ccccc4c3C[C@]([H])(NC(=O)[C@H](C)NC(=O)[C@]3([H])C[C@H](O)CN3C1=O)C(=O)N[C@@H](C[C@@](C)(O)CO)C(=O)N[C@@H](C)C(=O)N[C@]([H])([C@H](C)O)C(=O)N2</smiles> is A homodetic bicyclic heptapeptide having a sulfide bridge. It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>CC1=CC(=O)CC([C@@]1(/C=C/C(=C\\C(=O)O)/C)O)(C)C</smiles> is the (1'R)-(-) enantiomer of abscisic acid, which does not occur naturally. It has a role as a plant hormone. It is an enantiomer of a (+)-abscisic acid.
The molecule <smiles>CC1=CC2=C(N=CN=C2S1)NC3CCCCC3</smiles> is N-cyclohexyl-6-methyl-4-thieno[2,3-d]pyrimidinamine. It is also related to or classified as thienopyrimidine . It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain, saturated fatty acid anion resulting from the deprotonation of the carboxy group of pentadecanoic acid. It is the major species at pH 7.3. It has a role as an animal metabolite and a plant metabolite. It is a long-chain fatty acid anion, a straight-chain saturated fatty acid anion and a fatty acid anion 15:0. It is a conjugate base of a pentadecanoic acid.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC4=C(C=C3)OCO4</smiles> is N-[(5R,6S,9S)-8-[1,3-benzodioxol-5-yl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2,2,2-trifluoroethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@]1([C@@H](COP(=O)(OP(=O)(O1)O)O)O)CO</smiles> is a tetritol phosphate. It has a role as an Escherichia coli metabolite. It is a conjugate acid of a 2-C-methyl-D-erythritol 2,4-cyclic diphosphate(2-).
The molecule <smiles>OP([O-])(=O)CNCC([O-])=O</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups of glyphosate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>ClC1=C(C=2C(=O)C3=C(OC2)C=C(O)C=C3)C=CC(Cl)=C1</smiles> is A member of the class of 7-hydroxyisoflavones that is 3-phenyl-4H-chromen-4-one which is substituted by a hydroxy group at position 7 and chloro groups at positions 2' and 4'. It is a SIRT1 activator. It is also related to or classified as dichlorobenzene . It is also related to or classified as 7-hydroxyisoflavones .
The molecule <smiles>CNC1=CC2=C(C=C1)C=C3C=CC(=[NH+]C)C=C3O2</smiles> is an iminium ion obtained by protonation of the imino group of acridine red free base. It is a conjugate acid of an acridine red 3B free base.
The molecule <smiles>CN(CC1=C(C=CC=C1Cl)Cl)C(CC2=CC3=C(C=C2)N=C(C=C3)C4=C(C=CC=C4Cl)Cl)C(=O)OC</smiles> is a non-proteinogenic amino acid derivative that is the methyl ester of N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine. It is a member of quinolines, an alpha-amino acid ester, a dichlorobenzene, a methyl ester, a non-proteinogenic amino acid derivative and a tertiary amino compound. It derives from a N-(2,6-dichlorobenzyl)-3-[2-(2,6-dichlorophenyl)-6-quinolyl]-N-methylalanine.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-methoxy-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. 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)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3CCC3</smiles> is N-[(5R,6R,9S)-8-[cyclobutyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>COC1=CC=CC(=C1O)C=O</smiles> is a member of the class of benzaldehydes that is salicylaldehyde substituted by a methoxy group at position 3. It has a role as an antimutagen and a plant metabolite. It is a member of benzaldehydes and a member of guaiacols. It derives from a salicylaldehyde.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is 2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-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]1CN([C@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 4-chloro-N-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. 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=C1CCN)O)OS(=O)(=O)O</smiles> is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 4 has been replaced by a sulfo group. It has a role as a human blood serum metabolite and a human urinary metabolite. It is an aryl sulfate, a member of phenols and a primary amino compound. It derives from a dopamine. It is a tautomer of a dopamine 4-O-sulfate zwitterion.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CCC3=C2CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O)C)C)C=O</smiles> is a tetracyclic triterpenoid that is lanost-8-ene carrying hydroxy and oxo substituents at positions 3beta and 30 respectively. It has a role as a human metabolite. It is a 3beta-sterol, a tetracyclic triterpenoid and a steroid aldehyde. It derives from a hydride of a lanostane.
The molecule <smiles>S1C(=N[C@H](C1)C(=O)O)C2=C(O)C=CC=C2</smiles> is (+)-(S)-Dihydroaeruginoic acid. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>O=C([O-])C[NH2+]CP(=O)(O)[O-]</smiles> is an organophosphate oxoanion obtained by the deprotonation of the carboxy and one of the phosphate OH groups as well as protonation of the amino group of glyphosate. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of glyphosate(2-). It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCOC(=O)C1=C(N(C2=CC(=C(C(=C21)CN(C)C)O)Br)C)CSC3=CC=CS3</smiles> is 6-bromo-4-[(dimethylamino)methyl]-5-hydroxy-1-methyl-2-[(thiophen-2-ylthio)methyl]-3-indolecarboxylic acid ethyl ester. It is also related to or classified as indolyl carboxylic acid.
The molecule <smiles>C[C@H]1[C@H](CC[C@@H](O1)O[C@@]2(CC3=C(C(=O)C2)C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@H]8[C@@H](O7)CC(=O)[C@@H](O8)C)C)O[C@H]9C=CC(=O)[C@@H](O9)C</smiles> is an angucycline antibiotic that consists of a tetrangomycin skeleton linked to deoxy sugars through C-glycosidic and O-glycosidic bonds at positions 9 and 3 respectively. It is isolated from Streptomyces sp.KY002 and exhibits cytotoxicity against human lung cancer and MCF-7 human breast cancer cells. It has a role as an antineoplastic agent. It is a C-glycosyl compound, a glycoside and an angucycline antibiotic. It derives from a tetrangomycin.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)CC3CCCC3)C)OC)C</smiles> is 1-[(5R,6R,9R)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>C[C@H](CCCO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid and a 24-hydroxy steroid. It derives from a hydride of a 5alpha-cholane.
The molecule <smiles>OCC/C=C/CC</smiles> is A hex-3-en-1-ol in which the double bond adopts an E-configuration. It has the role of plant metabolite. It is also related to or classified as hex-3-en-1-ol .
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)C</smiles> is 1-cyclohexyl-3-[(4S,7R,8R)-8-methoxy-4,5,7,10-tetramethyl-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>C/C(=C\\CO)/CC[C@H]1C(=C)CC[C@@H]2[C@@]1(CCCC2(C)C)C</smiles> is a labdane diterpenoid in which the labdane skeleton has double bonds at positions 8(17) and 13 (the latter with E-stereochemistry) and carries a hydroxy group at the terminal C-15 position. It has a role as a metabolite. It is a labdane diterpenoid and a primary alcohol. It is an enantiomer of a (-)-ent-copalol.
The molecule <smiles>O([C@H]1[C@H](OC(O)[C@H](O)[C@H]1O)CO[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]4O[C@@H]([C@@H](O[C@@H]5O[C@@H]([C@H](O)[C@H](O)[C@H]5O)CO)[C@H](O)[C@H]4NC(=O)C)CO</smiles> is A branched amino pentasacccharide that is D-galactopyranose that has been glycosylated by 2-acetamido-beta-D-galactopyranosyl-beta-D-glucopyranosyl groups at positions 4 and 6. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3OC)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(4S,7R,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]-2-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)NCCCC(=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 an acyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of 4-acetamidobutanoic acid. It derives from a butyryl-CoA. It is a conjugate acid of a 4-acetamidobutanoyl-CoA(4-).
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@H](O[C@@H]1CO)O[C@H]2[C@H](O)[C@@H](NC(=O)C)C(O[C@@H]2CO)O)[C@H]3O[C@@H]([C@@H](O[C@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4NC(=O)C)CO)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino tetrasaccharide consisting of three alpha-D-acetaminoglucopyranose residues and a D-acetaminoglucose residue joined in sequence by (1->4) glycosidic linkages. It is also related to or classified as acetamides, amino tetrasaccharide.
The molecule <smiles>CCCN1C[C@@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3CCOCC3)OC[C@@H]1C)C)OC)C</smiles> is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-propyl-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-oxanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCN(CC1)CC[C@@](C2CCCC2)(C3=CC=CC=C3)O.Cl</smiles> is the hydrochloride salt of (R)-cycrimine. It is a hydrochloride and a cycrimine hydrochloride. It contains a (R)-cycrimine. It is an enantiomer of a (S)-cycrimine hydrochloride.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(4S,7R,8R)-5-[cyclopropyl(oxo)methyl]-8-methoxy-4,7,10-trimethyl-11-oxo-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>CCCNC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@H](CO2)C)CC3CCCC3)C)OC)C</smiles> is 1-[(5R,6R,9S)-8-(cyclopentylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-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>CC(C)C[C@@H](C(=O)O)NC(=O)OCC1=CC=CC=C1</smiles> is a L-leucine derivative obtained by the substitution of a benzyloxycarbonyl group on the nitrogen atom. It is a carbamate ester and a L-leucine derivative. It is a conjugate acid of a N-benzyloxycarbonyl-L-leucinate.
The molecule <smiles>CN(C)C1=NC(=C(N=C1Cl)C(=O)NC2=CN=CC=C2)N</smiles> is 3-amino-6-chloro-5-(dimethylamino)-N-(3-pyridinyl)-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\CCCCC(=O)[O-])OO</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 10(R)-HPO(6,8,12)TrE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a gamma-linolenate. It is a conjugate base of a 10(R)-HPO(6,8,12)TrE.
The molecule <smiles>C=1(C=CC=CC1O)CCC</smiles> is A member of the class of phenols that is phenol which is substituted by a propyl group at position 2. It has the role of flavouring agent. It has the role of plant metabolite. It is also related to or classified as phenols .
The molecule <smiles>CC(C)(C)n1nc(-c2cccc3ccccc23)c2c(N)ncnc12</smiles> is 1-NA-PP1. It has the role of tyrosine kinase inhibitor. It is also related to or classified as pyrazolopyrimidine.
The molecule <smiles>CC1=NC(=C(C(C1C(=O)OC)C2=CC(=CC=C2)[N+](=O)[O-])C(=O)OCCN(C)CC3=CC=CC=C3)C</smiles> is 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylic acid O3-methyl ester O5-[2-[methyl-(phenylmethyl)amino]ethyl] ester. It is also related to or classified as dihydropyridine .
The molecule <smiles>C[C@@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])[NH3+]</smiles> is a peptide anion that is the conjugate base of L-alanyl-D-glutamic acid, arising from deprotonation of the the two carboxy groups and protonation of the amino group; major species at pH 7.3.
The molecule <smiles>O([C@H]1[C@H](O)[C@@H](NC(=O)C)[C@@H](O[C@@H]1CO)O[C@H]2[C@@H](O)[C@H](O)[C@H](O[C@@H]2O)CO)[C@@H]3O[C@@H]([C@H](OS(O)(=O)=O)[C@H](O)[C@H]3NC(=O)C)CO</smiles> is an amino trisaccharide composed of 2-acetamido-4-O-sulfo-beta-D-galactopyranosyl, 2-acetamido-beta-D-glucopyranosyl, and alpha-D-mannopyranose residues coupled in sequence by (1->4) and (1->2) glycosidic bonds. It is also related to or classified as acetamides, oligosaccharide sulfate, amino trisaccharide.