mingxuzhang/ChEBI-Augmented huggingface dataset:
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/CC1=C(C(=CC(=C1)C(=O)O)OC)O)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a 3-methoxy-4-hydroxy-5-all-trans-polyprenylbenzoic acid in which the polyprenyl component is specified as octaprenyl. It is a conjugate acid of a 3-methoxy-4-hydroxy-5-all-trans-octaprenylbenzoate.
The molecule <smiles>C[C@H]1Oc2cc3c(c(O)cc(O)c3c(O)c2C(=O)[C@@H]1C)-c1c(O)cc(O)c2c(O)c3C(=O)[C@H](C)[C@H](C)Oc3cc12</smiles> is A biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'R stereoisomer). It has been isolated from Chaetomium gracile. It has the role of Chaetomium metabolite. It is also related to or classified as phenols . It is also related to or classified as biaryl, benzochromenone.
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4F</smiles> is (8S,9R,10S)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-N-(2-fluorophenyl)-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCOC(=O)C1=C(NC(=S)NC1C2=CC(=CC=C2)OC)C</smiles> is a member of the class of thioureas that is 3,4-dihydropyrimidine-2(1H)-thione substituted by a 3-methoxyphenyl group at position 4, a methyl group at position 6 and a ethoxycarbonyl group at position 5. It is a pyrimidinecarboxylate ester, an aromatic ether, a member of thioureas and an ethyl ester.
The molecule <smiles>[H][C@]12[C@H](OC(=O)\C=C\C(C)(C)O)[C@@H](CC[C@]1(C)[C@@H](O)CCC2=C)C(C)=O</smiles> is Eunicea sesquiterpenoid 5. It has the role of metabolite. It is also related to or classified as fatty acid ester .
The molecule <smiles>CC[C@@H]1[C@@H](C[C@H]2[C@H]1C=C[C@H]3[C@@H]2C[C@@H]/4[C@@H]3C/C=C\\C(=O)NCC[C@H]([C@H]5C(=O)/C(=C(\\C=C4)/O)/C(=O)N5)O)C</smiles> is a polyketide macrolactam containing a tetramic acid (pyrrolidine-2,4-dione) ring system. It is the 3-hydroxyl derivative of ikarugamycin and isolated from Micromonospora sp. K310. It has a role as a marine metabolite, a bacterial metabolite and an antibacterial agent. It is an azamacrocycle, an organic heteropentacyclic compound, an enone, a lactam and a polyketide. It derives from an ikarugamycin.
The molecule <smiles>CCOP(=S)(OCC)OC1=NC2=CC=CC=C2N=C1</smiles> is an organic thiophosphate and an organothiophosphate insecticide. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor, an acaricide and an agrochemical. It derives from a quinoxalin-2-ol.
The molecule <smiles>[H][C@@]12Cc3c(ccc(O)c3C(=O)C1=C([O-])[C@]1(O)C(=O)C(C(N)=O)=C([O-])[C@@H]([NH+](C)C)[C@]1([H])C2)N(C)C</smiles> is an organic anion that is the conjugate base of minocycline, obtained by deprotonation of the two enolic hydroxy groups and protonation of the non-aromatic tertiary amino group. It is also related to or classified as organic anion.
The molecule <smiles>Oc1cc(O)c2C(=O)c3c(O)cc(O)cc3C(=O)c2c1</smiles> is A tetrahydroxyanthraquinonen that is 9,10-anthraquinone substituted by hydroxy groups at positions 1, 3, 6 and 8. It has been isolated from Chaetomium globosum and Leptographium wageneri. It has the role of Chaetomium metabolite. It is also related to or classified as tetrahydroxyanthraquinone.
The molecule <smiles>CC(C)NC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(C(C)C)C(=O)COC</smiles> is (2S,3R,4S)-2-(hydroxymethyl)-4-[[(2-methoxy-1-oxoethyl)-propan-2-ylamino]methyl]-3-phenyl-N-propan-2-yl-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)[C@@]1([H])NC(=O)N2</smiles> is biotinyl-5'-AMP. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is biotin. Its functional parent is adenosine 5'-monophosphate. It is a conjugate acid of biotinyl-5'-AMP(1-). It is also related to or classified as purine ribonucleoside 5'-monophosphate.
The molecule <smiles>[H][C@@]12OC(=O)[C@@H](C)[C@]1([H])CCC(=C)[C@@H](O)CC\C(C)=C\2</smiles> is Eunicea sesquiterpenoid 3. It has the role of metabolite. It has the role of antimalarial. It is also related to or classified as secondary alcohol . It is also related to or classified as germacrane sesquiterpenoid.
The molecule <smiles>C[C@H]1C(=O)[C@](C[C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)(C)O</smiles> is a dTDP-sugar having 4-dehydro-3-methyl-2,6-dideoxy-beta-L-glucose as the sugar component. It is a dTDP-sugar and a tertiary alpha-hydroxy ketone. It derives from a dTDP-L-glucose.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)C(=O)NC2=C(C3=C(C(=C(C=C3)O[C@H]4[C@@H]([C@@H]([C@H](C(O4)(C)C)OC)OC(=O)C5=CC=CN5)O)Cl)OC2=O)O)O)C</smiles> is a hydroxycoumarin antibiotic with formula C34H35ClN2O11, that is produced by Streptomyces roseochromogenes It has a role as an antimicrobial agent and a bacterial metabolite. It is a hexoside, a hydroxycoumarin, a monosaccharide derivative, a member of benzamides, an organochlorine compound, a member of pyrroles, an ether and a member of phenols.
The molecule <smiles>C(CCCSC)=NO</smiles> is an aliphatic aldoxime resulting from the formal condensation of 4-(methylsulfanyl)butanal with hydroxylamine. It is also related to or classified as aliphatic aldoxime . It is also related to or classified as methyl sulfide .
The molecule <smiles>COC(=O)c1c(O)ccc2oc3cccc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is methyl 9H-xanthene-1-carboxylate substituted by hydroxy groups at positions 2 and 8 and an oxo group at position 9. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as methyl ester . It is also related to or classified as polyphenol, xanthones, aromatic ester.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCC[C@H](CC(=O)O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside that is oscr#10 in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an omega-hydroxy fatty acid ascaroside, a 3-hydroxy carboxylic acid and a monocarboxylic acid. It derives from an oscr#10 and a (3R)-3,9-dihydroxynonanoic acid. It is a conjugate acid of a bhos#10(1-).
The molecule <smiles>[H][C@@]12CC[C@]3(C)[C@@H](O)CCC(=C)[C@@]3([H])[C@]1([H])OC(=O)[C@H]2C</smiles> is A eudesmane sesquiterpenoid in which the eudesmane skeleton is substituted with an alpha-hydroxy group at C-1 (eudesmane numbering) and a methylidene group at C-4, and includes a lactone ring formed between C-12 and a beta-hydroxy group at C-6. It is isolated from Eunicea sp. and exhibits significant inhibitory effect upon the growth of the malarial parasite Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial.  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 organic heterotricyclic compound, eudesmane sesquiterpenoid.
The molecule <smiles>C1=CC=C2C(=C1)C(=C3C=CC=CC3=[NH+]2)N</smiles> is an acridinium ion resulting from the protonation of the ring nitrogen of 9-aminoacridine. The major species at pH 7.3. It is a conjugate acid of a 9-aminoacridine.
The molecule <smiles>CC1=CC(=O)C2=C(C1=O)C=CC=C2O</smiles> is a hydroxy-1,4-naphthoquinone that is 1,4-naphthoquinone in which the hydrogens at positions 2 and 5 are substituted by methyl and hydroxy groups, respectively. It has a role as a metabolite, an immunological adjuvant, an anticoagulant and an antineoplastic agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H](C(=O)N3[C@@H](C(N[C@H]1CC4=CC=CC=C4)=O)CCC3)CC(C)C)CCC2</smiles> is Provipeptide A. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>OC(=O)c1cccc2oc3cccc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is 9H-xanthene substituted by a hydroxy group at position 8, an oxo group at position 9 and a carboxy group at position 1. It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as phenols . It is also related to or classified as hydroxy monocarboxylic acid, xanthones.
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)C(=O)NC(C)C</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-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>C[C@H]1C(=O)N(CC[C@H]2CC[C@@H]([C@H](O2)COC3=C(C=CC=C3C(=O)N1C)C#N)OC)C</smiles> is LSM-38654. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]12Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](CC(C)C)[C@@]1(C)CC[C@@]1(O)C(=C)CCC(=C(C)C)[C@@]21[H]</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has the role of metabolite. 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 benzaldehydes, resorcinols, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>CC(C)CC(=O)C1=C(C=C(C=C1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O</smiles> is a beta-D-glucoside compound having a (3-methylbutanoyl)phloroglucinyl moiety at the anomeric position. Isolated from the whole plant of Indigofera heterantha, it exhibits lipoxygenase inhibitory activity. It has a role as a metabolite and a lipoxygenase inhibitor. It is a beta-D-glucoside, a polyphenol and an aromatic ketone. It derives from a phloroglucinol.
The molecule <smiles>CCCCCCCCC1=C(C1)CCCCCCCC(=O)O</smiles> is a long-chain, monounsaturated fatty acid composed of 9-octadecenoic acid having a 9,10-cyclopropenyl group. It is a cyclopropenyl fatty acid, a long-chain fatty acid and a monounsaturated fatty acid. It derives from an octadec-9-enoic acid.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=C(C=CC(=C2)C#N)OCC[C@@H]3CC[C@H]([C@@H](O3)CN(C1=O)C)OC)C)OC</smiles> is LSM-38642. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
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-[(3S,9R,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>COc1ccc2oc3cccc(O)c3c(=O)c2c1O</smiles> is A member of the class of xanthones that is 9H-xanthen-9-one substituted by hydroxy group at positions 1 and 8 and a methoxy group at position 2. It has been isolated from Chaetomium globosum.( Compound class : xanthenone). It has the role of Chaetomium metabolite. It is also related to or classified as polyphenol, aromatic ether, xanthones.
The molecule <smiles>C(C[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCC(=O)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O)N)CN=C(N)N</smiles> is a tetrapeptide composed of L-arginine, L-asparagine, L-glutamine, and L-arginine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-arginine, a L-asparagine and a L-glutamine.
The molecule <smiles>[H][C@@]12Oc3c(C=O)c(O)c(C=O)c(O)c3[C@@H](CC(C)C)[C@@]1(C)CC[C@@]1(O)C(=C)CC[C@H]([C@@]21[H])C(C)(C)O</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has the role of metabolite. 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 benzaldehydes, resorcinols, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O</smiles> is a ribonucleoside composed of a molecule of uracil attached to a ribofuranose moiety via a beta-N(1)-glycosidic bond. It has a role as a human metabolite, a fundamental metabolite and a drug metabolite. It derives from a uracil.
The molecule <smiles>CN1CC2C(C1)C3=C(C=CC(=C3)Cl)OC4=CC=CC=C24</smiles> is an organic heterotetracyclic compound that is 2,3,3a,12b-tetrahydrodibenzo[2,3:6,7]oxepino[4,5-c]pyrrole bearing methyl and chloro substituents at positions 2 and 5 respectively. It is an organic heterotetracyclic compound, an organochlorine compound, a cyclic ether and a tertiary amino compound.
The molecule <smiles>OC[C@H]1O[C@H]([C@@H]2OP(O)(=O)O[C@H]12)n1ccc(=O)[nH]c1=O</smiles> is A 2',3'-cyclic pyrimidine nucleotide in which uridine is the parent nucleoside. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2',3'-cyclic UMP(1-). It is also related to or classified as 2',3'-cyclic pyrimidine nucleotide.
The molecule <smiles>CO[C@H]1Cc2oc3cccc(O)c3c(=O)c2[C@@](O)([C@@H]1O)C(=O)OC</smiles> is A member of the class of xanthones that is methyl-9-oxo-2,3,4,9-tetrahydro-1H-xanthene-1-carboxylate substituted by hydroxy groups at positions 1, 2 and 8 and a methoxy group at position 3 (the 1R,2R,3S stereoisomer). It has been isolated from Chaetomium globosum. It has the role of Chaetomium metabolite. It is also related to or classified as methyl ester . It is also related to or classified as ether . It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>[H][C@@]12[C@@H](CCC(=C)[C@]1(O)CC[C@]1(C)[C@H](CC(C)C)c3c(O)c(C=O)c(O)c(C=O)c3O[C@@H]21)C(C)=C</smiles> is an organic heterotetracyclic compound whose skeleton is composed of 3,5-diformyl-isopentyl substituted phloroglucinol fused with a cadinane ring system. Isolated from Eucalyptus globulus, it exhibits antineoplastic activity. It has the role of metabolite. 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 benzaldehydes, resorcinols, cyclic ether, organic heterotetracyclic compound.
The molecule <smiles>C1=CC=C(C=C1)C[C@H](C(=O)O)[NH3+]</smiles> is an optically active form of phenylalaninium having D-configuration. It is a conjugate acid of a D-phenylalanine. It is an enantiomer of a L-phenylalaninium.
The molecule <smiles>CC(C)N(CCCCOCC(=O)O)C1=CN=C(C(=N1)C2=CC=CC=C2)C3=CC=CC=C3</smiles> is a member of the class of pyrazines that is {4-[(propan-2-yl)(pyrazin-2-yl)amino]butoxy}acetic acid carrying two additional phenyl substituents at positions 5 and 6 on the pyrazine ring. The active metabolite of selexipag, an orphan drug used for the treatment of pulmonary arterial hypertension. It has a role as an orphan drug, a platelet aggregation inhibitor, a prostacyclin receptor agonist, a vasodilator agent and a drug metabolite. It is an aromatic amine, an ether, a member of pyrazines, a sulfonamide, a tertiary amino compound and a monocarboxylic acid.
The molecule <smiles>OC1Oc2cc([O-])cc(O)c2C(=O)C1c1ccc(O)cc1</smiles> is an organic anion that is the 7-oxoanion of 2-hydroxy-2,3-dihydrogenistein. It is also related to or classified as organic anion.
The molecule <smiles>COC(=O)[C@]1(O)[C@H](O)C=Cc2oc3cccc(O)c3c(=O)c12</smiles> is A member of the class of xanthones that is methyl 9-oxo-2,9-dihydro-1H-xanthene-1-carboxylate  substituted by hydroxy groups at positions 1, 2 and 8 (the 1R,2R stereoisomer). Isolated from Chaetomium globosum, it exhibits cytotoxicity towards human tumour cell lines. It has the role of antineoplastic agent. It has the role of Chaetomium metabolite. It is also related to or classified as methyl ester . It is also related to or classified as phenols . It is also related to or classified as xanthones.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3</smiles> is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12C[C@]1(C(=O)N(C2=O)C3=CC(=CC(=C3)Cl)Cl)C</smiles> is an azabicycloalkane that is 1,5-dimethyl-3-azabicyclo[3.1.0]hexane-2,4-dione in which the amino hydrogen is replaced by a 3,5-dichlorophenyl group. A fungicide widely used in horticulture as a seed dressing, pre-harvest spray or post-harvest dip for the control of various diseases. It has a role as an antifungal agrochemical. It is an azabicycloalkane and a dichlorophenyl dicarboximide fungicide.
The molecule <smiles>[H][C@]1(C[C@H](O)CCC[C@@H](C\C=C/C=C/C[C@H](C)[C@@H](O)[C@H](C)[C@@H](O)[C@H](C)[C@H](O)CC(=O)O1)OC)[C@H](C)[C@H](O)\C=C(C)\C=C\C=C\C=C\C=C\C=C\C[C@H](O)\C=C(/C)CCC(O)=O</smiles> is A macrolide antibiotic isolated from the culture broth of the myxobacterium Sorangium cellulosum and has been found to be active against Gram-positive bacteria. It has the role of metabolite. It has the role of antibacterial agent. It is also related to or classified as macrolide antibiotic, hydroxy monocarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCCCCC[C@H]([C@@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O)O)O)O)O</smiles> is a mycolate ester formed by esterification of (2R,3R)-3-hydroxy-2-tetradecyldocosanoic acid with the 6-OH of beta-D-glucose. It derives from a D-glucopyranose.
The molecule <smiles>CC(C)C(=O)/C=C\\C(=C(/C(=O)O)\\[O-])\\C(=O)[O-]</smiles> is a hydroxy monocarboxylic acid anion obtained by deprotonation of the carboxy groups of 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid; major species at pH 7.3. It derives from an octa-2,4-dienoate. It is a conjugate base of a 2-hydroxy-3-carboxy-6-oxo-7-methylocta-2,4-dienoic acid.
The molecule <smiles>COC1OC(C)=Cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c12</smiles> is an organic heterotricyclic compound that is 1H,10H-pyrano[4,3-b]chromene substituted by hydroxy groups at positions 7 and 8, a methoxy group at position 1, a methyl group at position 3 and an oxo group at position 10. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of Chaetomium metabolite.   It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid, organic heterotricyclic compound, cyclic ether, cyclic ketone.
The molecule <smiles>CC[C@@H](C)c1cc(=O)c2c(CO)cc3C(=O)c4cccc(O)c4C(=O)c3c2o1</smiles> is A  naphthochromene that is 4H-naphtho[2,3-h]chromene which is substituted at position 2 by a (2R)-butan-2-yl group, at position 5 by a hydroxymethyl group, at position 11 by a hydroxy group, and at positions 4, 7, and 12 by oxogroups. An antibiotic isolated from Streptomyces sp. cu39, it exerts a potent protecting effect on neuronal cells through suppressing L-glutamate toxicity. It has the role of metabolite. It has the role of antimicrobial agent.   It is also related to or classified as phenols . It is also related to or classified as benzyl alcohols, p-quinones, naphthochromene.
The molecule <smiles>C[C@H]1[C@@H]2C[NH+]3CCC4=C([C@@H]3C[C@@H]2C(=CO1)C(=O)OC)NC5=CC=CC=C45</smiles> is an ammonium ion resulting from the protonation of the tertiary amino group of tetrahydroalstonine. The major microspecies at pH 7.3. It is a conjugate acid of a tetrahydroalstonine.
The molecule <smiles>C([C@@H]1[C@H]([C@@H](C(O1)O)O)O)OP(=O)(O)O</smiles> is the furanose form of D-arabinose 5-phosphate. It derives from a D-arabinofuranose. It is a conjugate base of a D-arabinofuranose 5-phosphate(2-).
The molecule <smiles>CN(C)CC#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@@H]2CO)CC4CC4</smiles> is [(8R,9S,10S)-6-(cyclopropylmethyl)-9-[4-[3-(dimethylamino)prop-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>Cc1cc2oc3cc(O)c(O)c(C(O)=O)c3c(=O)c2cn1</smiles> is A  pyridochromene that is 10H-chromeno[3,2-c]pyridine substituted by hydroxy groups at positions 7 and 8, a methyl group at position 3, an oxo group at position 10 and a carboxy group at position 9. Isolated from Chaetomium funicola, it exhibits inhibitory activity against metallo-beta-lactamases. It has the role of EC 3.5.2.6 (beta-lactamase) inhibitor. It has the role of Chaetomium metabolite.  It is also related to or classified as catechols . It is also related to or classified as monocarboxylic acid, cyclic ketone, pyridochromene.
The molecule <smiles>CN(C)c1ccc(O)c2C(=O)C3=C(O)[C@@]4(O)[C@@H](C[C@@H]3Cc12)[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C4=O</smiles> is A zwitterion obtained by transfer of a proton from the 2-hydroxy group to the 1-amino group of minocycline. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of minocycline(1-). It is also related to or classified as a tetracycline zwitterion . It is also related to or classified as zwitterion .
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@]([H])(CC[C@@]4(C)[C@@]3([H])C[C@]3([H])O[C@@]5(NC[C@@H](CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C[C@@H]5OC(C)=O)[C@@H](C)[C@]43[H])[C@@]1(C)CC[C@@H](C2)O[C@]1([H])O[C@H](CO)[C@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O[C@]3([H])OC[C@@H](O)[C@H](O)[C@H]3O)[C@H]2O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O</smiles> is A steroid saponin that is spirosolane-3,23,27-triol in which the hydroxy group at position 23 is acetylated and the hydroxy groups at positions 3 and 27 are glycosylated by lycotetraosyl and a beta-D-glucopyranosyl moieties respectively. Isolated from the fruits of Lycopersicon esculentum, it exhibits cytotoxic activity. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as steroid alkaloid, azaspiro compound, oxaspiro compound, steroid saponin, saponin.
The molecule <smiles>CC1=CC=C(C=C1)C2=C(N=C(N2S(=O)(=O)N(C)C)C#N)Cl</smiles> is a member of the class of imidazoles carrying dimethylsulfamyl, cyano, chloro and 4-tolyl substituents at positions 1, 2, 4 and 5 respectively. A fungicide used mainly for controlling Oomycete and Plasmodiophora diseases on potatoes and tomatoes. It is a skin and eye irritant and is moderately toxic to birds, most aquatic organisms, honeybees and earthworms. It has a role as a mitochondrial cytochrome-bc1 complex inhibitor and an antifungal agrochemical. It is a member of imidazoles, an organochlorine compound, a nitrile, a member of sulfamides, a sulfonamide fungicide and an imidazole fungicide.
The molecule <smiles>CCCCCCCCCCCCCC(=O)CC(=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 the S-(3-oxopalmitoyl) derivative of coenzyme A. It has a role as an Escherichia coli metabolite and a mouse metabolite. It derives from a palmitoyl-CoA and a 3-oxopalmitic acid. It is a conjugate acid of a 3-oxopalmitoyl-CoA(4-).
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)CC4CC4</smiles> is N-[(3R,9S,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]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.