mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](/C=C/[C@H](C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC=C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a phytosterol consiting of ergostane having double bonds at the 5,6-, 7,8- 9,11- and 22,23-positions as well as a 3beta-hydroxy group. It has a role as a biomarker and a metabolite. It is an ergostanoid, a 3beta-sterol and a member of phytosterols.
The molecule <smiles>CC(=O)C1=CC=CN1</smiles> is a pyrrole carrying an acetyl substituent at the 2-position. It is a member of pyrroles, a methyl ketone and an aromatic ketone.
The molecule <smiles>CC(C)[C@H]1/C=C/C(=O)NCC/C=C/[C@@H](C(=O)N1)NC(=O)[C@H](C(C)C)NC(=O)N[C@@H](C(C)C)C(=O)O</smiles> is a syrbactin that has a (3E,9E)-2,7-dioxo-1,6-diazacyclododeca-3,9-diene skeleton that is substituted by an isopropyl group at position 5 and by a [(2S)-2-({[(1S)-1-carboxy-2-methylpropyl]carbamoyl}amino)-3-methylbutanoyl]nitrilo group at the 8-pro-S position. It is produced by the pathogenic bacterium Pseudomonas syringae pv. syringae. It has a role as a bacterial metabolite. It is a member of ureas, a monocarboxylic acid, a syrbactin and a homodetic cyclic peptide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C</smiles> is 1-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCC(=O)OCC(CO)O</smiles> is a 1-monoglyceride resulting from the formal condensation of the carboxy group of (11Z)-icosenoic acid (also known as gondoic acid) with one of the primary hydroxy groups of glycerol. It is an organic molecular entity and a 1-monoglyceride.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)([O-])O[C@H]1[C@@H]([C@H]([C@H](CO1)NC=O)O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is an organophosphate oxoanion that is the conjugate base of 4-deoxy-4-formamido-alpha-L-arabinopyranosyl di-trans,poly-cis-undecaprenyl phosphate, arising from deprotonation of the free OH group of the phosphate. It is a conjugate base of a 4-deoxy-4-formamido-alpha-L-arabinopyranosyl ditrans,polycis-undecaprenyl phosphate.
The molecule <smiles>[H][C@@]12CC[C@@]3([H])[C@@]4(CCC[C@@]5(C)CO[C@@H](OC)[C@@]45[H])COC(=O)[C@]3(C1)C(=O)[C@@H]2C</smiles> is Ludongnin F. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>[H]C(=Cc1sc2ccccc2[n+]1C)C([H])=C1C=CN(CCC[N+](C)(C)C)c2ccccc12</smiles> is A cationic C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has the role of fluorochrome. It is also related to or classified as cyanine dye, quinolinium ion, benzothiazolium ion.
The molecule <smiles>O([C@@H]1C(O)[C@@H](OC([C@@H]1O)C)OCC2O[C@@H](OC3=C(OC=4C(C3=O)=C(O)C=C(OC)C4)C5=CC(O)=C(O)C=C5)C(O)C(O)[C@H]2O)[C@@H]6OC([C@H](O)[C@H](O)C6O)C</smiles> is rhamnetin 3-rhamninoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC[C@H](O)C(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-(2-hydroxytetracosanoyl)phytosphingosine. It is a conjugate acid of Ins-1-P-Cer(t18:0/2-OH-24:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>[H]C(=Cc1ccc(O)cc1)C(O)=O</smiles> is A coumaric acid in which the hydroxy substituent is located at C-4 of the phenyl ring. It has the role of plant metabolite. It is a conjugate acid of 4-coumarate. It is also related to or classified as coumaric acid.
The molecule <smiles>CC(C1=CC=C(C=C1)N2CC3=CC=CC=C3C2=O)C(=O)O</smiles> is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 2 is substituted by a 4-(1-oxo-1,3-dihydroisoindol-2-yl)phenyl group. Initially used as an anti-inflammatory and analgesic, it was withdrawn from the market due to causing severe gastrointestinal bleeding. It has been subsequently found to increase production of the survival motor neuron protein. It has a role as a non-steroidal anti-inflammatory drug, a non-narcotic analgesic and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a monocarboxylic acid, a member of isoindoles and a gamma-lactam. It derives from a propionic acid.
The molecule <smiles>C1CN(CCC1C(=O)NC2=CC=CC(=C2)C3=CC(=CC=C3)Cl)CC4CCOC4</smiles> is N-[3-(3-chlorophenyl)phenyl]-1-(3-oxolanylmethyl)-4-piperidinecarboxamide.  It is also related to or classified as organochlorine compound . It is also related to or classified as biphenyls.
The molecule <smiles>CC(C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=CC=C3</smiles> is a member of the class of isoflavones that is isoflavone in which the hydrogen at position 7 is replaced by an isopropoxy group. A synthetic isoflavone, it was formerly used for the treatment of osteoporosis, although a randomised controlled study failed to show any benefit. It is still used to prevent osteoporosis in post-menopausal women. It has a role as a bone density conservation agent. It is a member of isoflavones and an aromatic ether.
The molecule <smiles>[H][C@@]12C[C@H](O)[C@@]3([H])[C@]4(COC(=O)[C@]3(C1)C(=O)[C@@H]2C)[C@H](CCC(C)(C)[C@H]4C=O)OC(C)=O</smiles> is rabdosichuanin A. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>[H]C(=Cc1cc[n+](CCCC(CCCC(CCC[n+]2ccc(C([H])=CC([H])=C3Sc4ccccc4N3C)c3ccccc23)=[N+](C)C)=[N+](C)C)c2ccccc12)C([H])=C1Sc2ccccc2N1C</smiles> is the tetracation of ToTo-3 dye. It has the role of fluorochrome. It is also related to or classified as iminium ion, cyanine dye, quinolinium ion, benzothiazolium ion.
The molecule <smiles>O1C([C@@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Rhamnocitrin 3-rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-hexacosanoylphytosphingosine. It is a conjugate acid of Ins-1-P-Cer(t18:0/26:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>C[C@H](CN1C[C@H](C)O[C@H](C)C1)Cc1ccc(cc1)C(C)(C)C</smiles> is A 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine in which the methyl substituents on the morpholine ring are in a cis relationship to each other and in which the remaining stereocentre has S configuration. It is also related to or classified as 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine .
The molecule <smiles>B1(C2=CC=CC=C2CO1)O</smiles> is a member of the class of benzoxaboroles that is 2,1-benzoxaborole in which the hydrogen attached to the boron atom is replaced by a hydroxy group.
The molecule <smiles>CCCCCC/C=C\\CCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of cis-vaccenic acid with the hydroxy group of ethanol. It derives from a cis-vaccenic acid.
The molecule <smiles>OSSO</smiles> is disulfanediol. It is a conjugate acid of disulfanediolate(1-). It is also related to or classified as inorganic disulfide.
The molecule <smiles>CN1C[C@@H]2[C@@H](CC[C@@H](O2)CCOC3=C(C=CC=C3C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)C#N)OC</smiles> is LSM-11625. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCC/C=C\\CC[C@H]([C@@H](CC[C@@H]([C@@H]1CC[C@H](O1)CCCCCCCC2=C[C@@H](OC2=O)C)O)O)O</smiles> is a member of the class of oxolanes that is tetrahydrofuran substituted by a 7-[5-methyl-2-oxo-2,5-dihydrofuran-3-yl]heptyl at position 2 and a 1,4,5-trihydroxyhenicos-8-en-1-yl group at position 5. Isolated from Goniothalamus giganteus, it exhibits cytotoxic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a butenolide, a member of oxolanes, a polyketide, a secondary alcohol and a triol.
The molecule <smiles>[H+].CC(C)COCC(CN(CC1=CC=CC=C1)C2=CC=CC=C2)N3CCCC3.O.[Cl-]</smiles> is the hydrochloride monohydrate of bepridril. It is a hydrochloride and a hydrate. It derives from a bepridil.
The molecule <smiles>[H][C@@]12C[C@@H](O)[C@@]3([H])[C@@]4(CC[C@H](OC(C)=O)[C@@](C)(COC(C)=O)[C@H]4C=O)COC(=O)[C@]3(C1)C(=O)C2=C</smiles> is coetsin B. It has the role of metabolite. It is also related to or classified as delta-lactone .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O)[C@@H](O)CCCCCCCCCCCCCC</smiles> is A ceramide phosphoinositol compound having a tetracosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and no additional hydroxylation of the very-long-chain fatty acid. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is N-tetracosanoylphytosphingosine. It is a conjugate acid of Ins-1-P-Cer(t18:0/24:0)(1-). It is also related to or classified as inositol phosphoceramide .
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(CC(=O)C3=C(O)C2)C4=CC=CC=C4)CO)C5OC(C(O)C(O)C5OC(=O)C)C</smiles> is Pinocembrin 7-O-neohesperidoside 2'''-O-acetate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[O-]C(=O)CC(=O)CC(=O)\C=C\C([O-])=O</smiles> is A dicarboxylic acid dianion resuting from removal of a proton from both carboxy groups of 4-fumarylacetoacetic acid. It has the role of metabolite. It has the role of human metabolite. Its functional parent is oct-2-enedioate. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C1=CC(=O)OC2=CC(=C(C=C21)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O.O</smiles> is a hydrate that is the monohydrate form of anhydrous esculin. It has a role as an antioxidant. It contains an esculin.
The molecule <smiles>CO[C@H]1[C@@H](O)[C@@H](C)O[C@H](O[C@H]2[C@H](Oc3cccc4c(O)c5c6c(oc(=O)c7c(C)ccc(oc5=O)c67)c34)O[C@H](C)[C@H](O)[C@@H]2O)[C@@H]1O</smiles> is Chartreusin. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@@H](CN([C@H](CO2)C)CC3=CC=CC=C3F)C)OC)C</smiles> is N-[(5S,6R,9S)-8-[(2-fluorophenyl)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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=CC(=O)[C@@]3(C)OC(=O)C(C(=O)[C@@H](C)[C@@H](C)O)=C3C2=CO1</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a 3-hydroxy-2-methylbutanoyl group at position 9, a methyl group at position 6a and a 3-methylpent-1-en-1yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino hexasaccharide derivative that is alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the beta-GlcNAc residue distal to the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage and the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide, amino hexasaccharide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCOP(=O)(O)OC[C@@H](CO)O</smiles> is an N-acyl-sn-glycero-3-phosphoethanolamine in which the N-acyl group is specified as arachidonoyl (5Z,8Z,11Z,14Z-icosatetraenoyl). It derives from an arachidonic acid. It is a conjugate acid of a N-arachidonoyl-sn-glycero-3-phosphoethanolamine(1-).
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4CCCCC4</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-][N+](=O)c1cnc[nH]1</smiles> is A C-nitro compound that is imidazole bearing a nitro substituent at position 5. It is also related to or classified as imidazoles, C-nitro compound.
The molecule <smiles>COc1ccc(CN(CCN(C)C)c2ccccn2)cc1</smiles> is an ethylenediamine derivative that is  ethylenediamine in which one of the amino nitrogens is substituted by two methyl groups and the remaining amino nitrogen is substituted by a 4-methoxybenzyl and a pyridin-2-yl group. It has the role of H1-receptor antagonist. It is also related to or classified as ethylenediamine derivative, aromatic ether.
The molecule <smiles>C1CCC[C@]2([C@]13C4=C(C[C@@H]2N(CC3)C)C=CC(=C4)OC)[H].Br.O</smiles> is the hydrobromide and monohydrate of the antitussive drug dextromethorphan.  It is also related to or classified as hydrobromide . It is also related to or classified as hydrate.
The molecule <smiles>O=[Ce]=O</smiles> is a metal oxide with formula CeO2. It is used for polishing glass, in coatings for infra-red filters to prevent reflection, and as an oxidant and catalyst in organic synthesis. It is a cerium molecular entity and a metal oxide.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O[C@@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]3O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A branched amino heptasaccharide derivative that is beta-D-GlcNAc-(1->2)-alpha-D-Man-(1->3)-beta-D-Man-(1->4)-beta-D-GlcNAc-(1->4)-beta-D-GlcNAc in which the beta-GlcNAc residue distal to the reducing end carries an alpha-L-Fuc residue via a (1->3) linkage and the GlcNAc residue at the reducing end carries an alpha-L-Fuc residue via a (1->6) linkage. It is also related to or classified as glucosamine oligosaccharide, amino heptasaccharide.
The molecule <smiles>COc1cc(CC(C)N)c(OC)cc1I</smiles> is an organoiodine compound that is amphetamine bearing two methoxy substituents at positions 2 and 5 as well as an iodo substituent at position 4. Its functional parent is amphetamine.  It is also related to or classified as organoiodine compound . It is also related to or classified as amphetamines, dimethoxybenzene.
The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)C(\C)=C\C</smiles> is an azaphilone that is 9,9a-dihydro-6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbut-2-enoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>C1C[C@H](N(C1)C(=O)CNC(=O)C[NH3+])C(=O)[O-]</smiles> is a tripeptide zwitterion resulting from the transfer of a proton from the carboxy group to the amino group of Gly-Gly-Pro. Major microspecies at pH 7.3. It is a tautomer of a Gly-Gly-Pro.
The molecule <smiles>C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)[C@@H](C)O)C(O)=O)NC(=O)CNC(=O)[C@H](C)N</smiles> is A fourteen-membered heterodetic cyclic peptide comprising the sequence Ala-Gly-Cys-Lys-Asn-Phe-Phe-Trp-Lys-Thr-Phe-Thr-Ser-Cys cyclised by a disulfide bridge between the two Cys residues at positions 3 and 14. It is also related to or classified as heterodetic cyclic peptide, peptide hormone.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=C(C=CC(=C4)F)F</smiles> is (6R,7R,8S)-N-(2,5-difluorophenyl)-8-(hydroxymethyl)-7-[4-(4-methylpent-1-ynyl)phenyl]-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>C[C@@H](O)[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)[C@H]([C@H]3C2=CO1)C(=O)[C@@H](C)[C@H](C)O</smiles> is an  azaphilone that is the 12beta-hydroxy derivative of chaetoviridin C. It has been isolated from Chaetomium globosum. Its functional parent is chaetoviridin C.  It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone, beta-hydroxy ketone.
The molecule <smiles>C1C=C[C@@H]([C@@H](C1=O)N)C(=O)O</smiles> is a 6-amino-5-oxocyclohex-2-ene-1-carboxylic acid in which both stereocentres have S-configuration. It is an enantiomer of a (1R,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is a tautomer of a (1S,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate.
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](N)C(C)C)[C@@H](C)CC)C(O)=O</smiles> is A 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has the role of DNA synthesis inhibitor. Its functional parent is mature microcin B18 zwitterion. It is also related to or classified as microcin.
The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)CC)=C3C2=CO1</smiles> is an  azaphilone that is 6H-furo[2,3-h]isochromene-6,8(6aH)-dione substituted by a chloro group at position 5, a methyl group at position 6a, a 2-methylbutanoyl group at position 9 and a 3-methylpent-1-en-1-yl group at position 3. It has been isolated from Chaetomium globosum.  It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCC)COP(O)(=O)OCC[N+](C)(C)C</smiles> is A 1,2-diacyl-sn-glycero-3-phosphocholine having a dodecanoyl group at the 1-position and a pentacosanoyl group at the 2-position. It has the role of epitope. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphocholine(1+) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[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)[C@@H]([C@@H](CCCCCCCCCCCCCC)O)O</smiles> is a glycophytoceramide having an alpha-lactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. It has a role as an antigen.
The molecule <smiles>C1CCC(=CC1)C2=CC=C(C=C2)[C@@H]3[C@H](N([C@@H]3C#N)C(=O)CN4CCOCC4)CO</smiles> is (2S,3S,4S)-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-1-[2-(4-morpholinyl)-1-oxoethyl]-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1CCN(CC1)C1(CCCCC1)c1cccs1</smiles> is A tertiary amino compound that consists of cyclohexane having piperidin-1-yl and thiophen-2-yl groups attached at position 1. A dissociative anaesthetic drug with halluccinogenic and stimulant effects. Its effects are similar to those of phencyclidine (PCP, an analogue with the thienyl group replaced by phenyl), but it is rather more potent. It has the role of central nervous system stimulant. It has the role of hallucinogen. It has the role of NMDA receptor antagonist. It has the role of neuroprotective agent. It is also related to or classified as piperidines, thiophenes, tertiary amino compound.
The molecule <smiles>[NH3+]CCCC([NH3+])C(O)=O</smiles> is ornithinium(2+). It is a conjugate acid of ornithinium(1+). It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>CC[C@H](C)\C=C\C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1</smiles> is an azaphilone that is the 4'-epimer of chaetoviridin A. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as organochlorine compound . It is also related to or classified as gamma-lactone .  It is also related to or classified as enone . It is also related to or classified as organic heterotricyclic compound, azaphilone, beta-hydroxy ketone.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O[C@H]2[C@H]3[C@H]([C@H]([C@H](O2)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)N3)O)O)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a lactam obtained via formal condensation of the carboxy group of an N-acetylneuraminyl residue and the amino group of the adjacent galactosamine residue in the ganglioside (2S,3R,4E)-3-hydroxy-2-(stearoylamino)octadec-4-en-1-yl N-acetylneuraminyl-(2->3)-beta-D-galactosaminyl-(1->4)-beta-D-glucoside. It is an oxaspiro compound, an azaspiro compound, a lactam and a ganglioside derivative.
The molecule <smiles>CC(C)CC#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CCCCN3[C@@H]2CO)S(=O)(=O)C4=CC=CC(=C4)OC</smiles> is [(8S,9S,10S)-6-(3-methoxyphenyl)sulfonyl-9-[4-(4-methylpent-1-ynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1CC(NC1=O)c1c(O)cc(O)c2c1oc(-c1ccc(O)cc1)c(O)c2=O</smiles> is A tetrahydroxyflavone that is flavone substituted by hydroxy groups at positions 3, 5, 7 and 4' and a 4-methyl-5-oxopyrrolidin-2-yl group at position 8. It has the role of plant metabolite. It is also related to or classified as tetrahydroxyflavone . It is also related to or classified as 7-hydroxyflavonol . It is also related to or classified as pyrrolidin-2-ones .