mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O</smiles> is a cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted at positions 3, 4, and 5 by pentan-3-yloxy, acetamido, and amino groups, respectively (the 3R,4R,5S enantiomer). An antiviral drug, it is used as the corresponding ethyl ester prodrug, oseltamivir, to slow the spread of influenza. It has a role as an antiviral drug, an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor and a marine xenobiotic metabolite. It is a cyclohexenecarboxylic acid, an acetate ester, an amino acid and a primary amino compound.
The molecule <smiles>Oc1cc(O)cc(Oc2c(O)cc(O)c3Oc4c(Oc23)c(O)cc(O)c4-c2c(O)cc(O)c3Oc4c(Oc5cc(O)cc(O)c5)c(O)cc(O)c4Oc23)c1</smiles> is A phlorotanin that is 1,1'-bioxanthrene substituted by 3,5-dihydroxyphenoxy groups at position 6 and 6' and hydroxy groups at positions  2, 2', 4, 4', 7, 7', 9 and 9' respectively. It is isolated  from an edible marine brown alga Ecklonia cava and exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. It has the role of anti-HIV-1 agent. Its functional parent is phloroglucinol. It is also related to or classified as aromatic ether, oxacycle, phlorotannin.
The molecule <smiles>C([C@H]([C@H](C(=O)CO)O)O)OP(=O)(O)O</smiles> is the D-enantiomer of ribulose 5-phosphate that is one of the end-products of the pentose phosphate pathway. It has a role as a mouse metabolite. It derives from a D-ribulose. It is a conjugate acid of a D-ribulose 5-phosphate(2-).
The molecule <smiles>C1=C2C3=C(C(=C1O)O)OC(=O)C4=CC(=C(C(=C43)OC2=O)O)O</smiles> is an organic heterotetracyclic compound resulting from the formal dimerisation of gallic acid by oxidative aromatic coupling with intramolecular lactonisation of both carboxylic acid groups of the resulting biaryl. It is found in many fruits and vegetables, including raspberries, strawberries, cranberries, and pomegranates. It has a role as an antioxidant, a food additive, a plant metabolite, an EC 5.99.1.2 (DNA topoisomerase) inhibitor, an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor, an EC 1.14.18.1 (tyrosinase) inhibitor, an EC 2.3.1.5 (arylamine N-acetyltransferase) inhibitor, an EC 2.4.1.1 (glycogen phosphorylase) inhibitor, an EC 2.5.1.18 (glutathione transferase) inhibitor, an EC 2.7.1.127 (inositol-trisphosphate 3-kinase) inhibitor, an EC 2.7.1.151 (inositol-polyphosphate multikinase) inhibitor, an EC 2.7.4.6 (nucleoside-diphosphate kinase) inhibitor, a skin lightening agent, a fungal metabolite and an EC 2.7.7.7 (DNA-directed DNA polymerase) inhibitor. It is an organic heterotetracyclic compound, a cyclic ketone, a lactone, a member of catechols and a polyphenol. It derives from a gallic acid.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> is A polycyclic cage that is the methyl ester derivative of 14-hydroxyplatensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite. Its functional parent is 14-hydroxyplatensic acid. It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol . It is also related to or classified as polycyclic cage, cyclic ether, cyclic ketone.
The molecule <smiles>CCC1=C[C@H]2C[C@]3([C@@H]1N(C2)CCC4=C3NC5=CC=CC=C45)C(=O)OC</smiles> is an organic heteropentacyclic compound and monoterpenoid indole alkaloid produced by the medicinal plant Catharanthus roseus via strictosidine. It is a bridged compound, an organic heteropentacyclic compound, a methyl ester, a monoterpenoid indole alkaloid, a tertiary amino compound and an alkaloid ester. It is a conjugate base of a catharanthine(1+).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(3-fluorophenyl)-3-[(4S,7S,8S)-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>COc1cc(ccc1O)C(O)CC(O)c1cc(\C=C\CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O</smiles> is A neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has the role of metabolite. It has the role of histamine antagonist. It is also related to or classified as beta-D-glucoside . It is also related to or classified as diol .    It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, polyphenol, aromatic ether.
The molecule <smiles>N12C(NC(=CC1=O)C3=CC=C(C=C3)[N+]([O-])=O)=C(C(=N2)CC4=CC=CC=C4)C5=CC=C(C=C5)Cl</smiles> is A pyrazolopyrimidine that is 4H-pyrazolo[1,5-a]pyrimidin-7-one which is substituted at positions 2, 3, and 5 by benzyl, p-chlorophenyl, and p-nitrophenyl groups, respectively. It is an inhibitor of ADP-ribosylation factor 6 (ARF6), a member of the ADP ribosylation factor family of GTP-binding proteins. It has the role of inhibitor. It is also related to or classified as C-nitro compound, pyrazolopyrimidine, monochlorobenzenes.
The molecule <smiles>C1=CC=C(C=C1)C2=NN([N+](=N2)C3=CC=C(C=C3)[N+](=O)[O-])C4=CC=C(C=C4)I.[Cl-]</smiles> is an organic chloride salt having iodonitrotetrazolium as the counterion. It has a role as a histological dye. It contains an iodonitrotetrazolium.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)[C@H](O)[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> is A polycyclic cage that is the 14-hydroxy derivative of platensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite. Its functional parent is platensic acid.   It is also related to or classified as secondary alcohol . It is also related to or classified as monocarboxylic acid, polycyclic cage, cyclic ether, cyclic ketone.
The molecule <smiles>CC1C23C4=C([C@@](C(=N4)/C=C\\5/C(=C(C(=N5)/C=C\\6/[C@H]([C@](C(=N6)/C=C(\\[N-]2)/[C@H]([C@@]3(CC(=O)O1)C)CCC(=O)[O-])(C)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])(C)CCC(=O)[O-])CC(=O)[O-].[Co]</smiles> is a precorrin carboxylic acid anion obtained by global deprotonation of the carboxy groups of cobalt(II)-factor IV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It has a role as a bacterial metabolite. It is a conjugate base of a cobalt(II)-factor IV.
The molecule <smiles>COc1cc(ccc1O)C(=O)CC(O)c1cc(\C=C\CO)cc(OC)c1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A neolignan isolated from the whole plant of Bidens parviflora that has been found to inhibit histamine release from the peritoneal exudate mast cells induced by antigen-antibody reaction. It has the role of metabolite. It has the role of histamine antagonist. It is also related to or classified as primary alcohol . It is also related to or classified as beta-D-glucoside .  It is also related to or classified as phenols .  It is also related to or classified as secondary alcohol . It is also related to or classified as neolignan, aromatic ether, beta-hydroxy ketone, aromatic ketone.
The molecule <smiles>Nc1ccc2cc3ccc(N)cc3[n+](CCCC(O)=O)c2c1</smiles> is the cationic form of 3,6-diamino-10-(3-carboxypropyl)acridine. It has the role of fluorochrome. It is also related to or classified as monocarboxylic acid, aminoacridines, acridinium ion.
The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)Cl</smiles> is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 5 are substituted by chloro groups. It is a chlorobenzoic acid and a dichlorobenzene.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(=O)OC)[C@]31[H]</smiles> is A  polycyclic cage that is the methyl ester derivative of platensic acid. It is isolated from Streptomyces platensis. It has the role of metabolite. Its functional parent is platensic acid. It is also related to or classified as methyl ester . It is also related to or classified as polycyclic cage, cyclic ether, cyclic ketone.
The molecule <smiles>FC(F)(F)c1cc(=O)oc2c3CCCN4CCCc(cc12)c34</smiles> is coumarin 153. It has the role of fluorochrome. It is also related to or classified as 7-aminocoumarins.
The molecule <smiles>CCCC(=O)O[C@@H]1C[C@H]2[C@]([C@@H](C[C@@H]([C@]23[C@@H](O[C@@H](C3=C1)OC(=O)C)OC(=O)C)O)C)(C)CCC(=C)C=C</smiles> is a diterpenoid of the clerodane group isolated from the leaves and flowers of Casearia nigrescens. It exhibits cytotoxicity against A2780 human ovarian cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is an acetate ester, a butyrate ester, a cyclic ether, a diterpenoid, an organic heterotricyclic compound and a secondary alcohol.
The molecule <smiles>COc1ccc2c(c3NCCc4cc5OCOc5c(c34)c2c1)-c1c2NCCc3cc4OCOc4c(c23)c2cc(OC)ccc12</smiles> is an isoquinoline alkaloid that is a dimer of 10-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial. Its functional parent is (-)-annonaine. It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, oxacycle, biaryl.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)S(=O)(=O)C4=CC=CC(=C4)C</smiles> is N-[(4R,7R,8S)-8-methoxy-4,7,10-trimethyl-5-(3-methylphenyl)sulfonyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=CN=C43)N)O)OP(=S)(O1)O</smiles> is a nucleoside 3',5'-cyclic phosphorothioate having adenine as the nucleobase (the Sp-stereoisomer). It has a role as a protein kinase agonist. It is a member of purines and a nucleoside 3',5'-cyclic phosphorothioate. It derives from a 3',5'-cyclic AMP.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(=O)C)O)O)CO)CO)O)O</smiles> is an amino trisacharide that is beta-D-galacopyranose in which the hydroxy groups at positions 3 and 4 have each been converted into the corresponding 2-acetamido-2-deoxy-beta-D-glucopyranosyl derivative. It is an amino trisaccharide, a member of acetamides and a glucosamine oligosaccharide. It derives from a beta-D-GlcpNAc-(1->4)-beta-D-Galp and a beta-D-GlcpNAc-(1->3)-beta-D-Galp.
The molecule <smiles>[H][C@]12C[C@]3([H])O[C@@]1(C)C[C@@]1(C2)C=CC(=O)[C@@](C)(CCC(O)=O)[C@]31[H]</smiles> is A polycyclic cage attached to a 2-carboxyethyl side chain. It is isolated from Streptomyces platensis. It has the role of metabolite. It is also related to or classified as monocarboxylic acid, polycyclic cage, cyclic ether, cyclic ketone.
The molecule <smiles>C[C@@]12CC[C@@]3([C@@]([C@]1(CC4=C(O2)C=C(OC4=O)C5=CC(=C(C=C5)OC)OC)O)(C(=O)C=CC3(C)C)C)O</smiles> is an organic heterotetracyclic compound that is 4a,12a-dihydroxy-4,4,6a,12b-tetramethyl-4a,6,6a,12,12a,12b-hexahydro-4H,11H-benzo[f]pyrano[4,3-b]chromene-1,11(5H)-dione substituted by 3,4-dimethoxyphenyl group at position 9 (the 4aR,6aR,12aS,12bS steroisomer). Isolated from the culture broth of Penicillium, it acts as a selective inhibitor of acetylcholinesterase. It has a role as a metabolite, an antimicrobial agent, an EC 3.1.1.7 (acetylcholinesterase) inhibitor and a Penicillium metabolite. It is an organic heterotetracyclic compound, an aromatic ether, a tertiary alcohol, a delta-lactone and an enone.
The molecule <smiles>C=12C=C3N(C(CC(C3=CC1C=C(C(O2)=O)C(OCC)=O)C)(C)C)CCCC(NCCN4C(C=CC4=O)=O)=O</smiles> is ATTO 425-4. Its functional parent is ATTO 425-2. It is also related to or classified as ethyl ester . It is also related to or classified as organic heterotricyclic compound, maleimides.
The molecule <smiles>[H][C@]12Cc3ccccc3-c3c4OCOc4cc(CCN1)c23</smiles> is an aporphine alkaloid that exhibits anti-cancer, trypanocidal and antiplasmodial activites. It has the role of antineoplastic agent. It has the role of trypanocidal drug. It has the role of antiplasmodial drug. It is also related to or classified as aporphine alkaloid, oxacycle, organic heteropentacyclic compound.
The molecule <smiles>O[C@H]1[C@H](O[C@@H](O[C@@H]2[C@H]([C@H](O[C@@H]3[C@H](O)[C@H]([C@H](O[C@@H]4[C@H](OC(O)[C@@H]([C@H]4O)O)CO)O[C@@H]3CO)O)O[C@H](CO)[C@@H]2O)NC(C)=O)[C@@H]([C@H]1O)O)CO</smiles> is an amino tetrasaccharide consisting of beta-D-galactose, N-acetyl-beta-D-galactosamine, beta-D-galactose and D-glucose residues in a linear (1->3), (1->4), (1->4) sequence. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>O=[Ca]</smiles> is a member of the class of calcium oxides of calcium and oxygen in a 1:1 ratio. It has a role as a fertilizer.
The molecule <smiles>[H][C@@]12CC[C@]3(C[C@@]1(C)O)C=CC(=O)[C@@](C)(CCC(=O)Nc1c(O)ccc(C(O)=O)c1O)[C@]3([H])C2</smiles> is A polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platencin.  It is also related to or classified as tertiary alcohol . It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as dihydroxybenzoic acid, polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO[C@@]2(C[C@H]([C@H]([C@H](O2)[C@@H](CO)O)OP(=O)(O)O)O)C(=O)O)O)O</smiles> is an amino disaccharide consisting of a 3-deoxy-5-O-phosphono-D-manno-oct-2-ulose residue attached to beta-glucosamine via an alpha-(2->6)-linkage. It is an amino disaccharide and a glucosamine oligosaccharide.
The molecule <smiles>COc1cccc2c1c(c1NCCc3cc4OCOc4c2c13)-c1c2NCCc3cc4OCOc4c(c23)c2cccc(OC)c12</smiles> is an isoquinoline alkaloid that is a dimer of 8-methoxydehydroanonaine. Isolated from the roots of Polyalthia debilis, it exhibits moderate antimalarial activity by inhibiting the growth of the malarial parasite Plasmodium falciparum. It has the role of metabolite. It has the role of antimalarial. Its functional parent is (-)-annonaine. It is also related to or classified as isoquinoline alkaloid, isoquinolines, aromatic ether, ring assembly, oxacycle, biaryl.
The molecule <smiles>CCCCCCCCCCCC(=O)OCCCCC</smiles> is A dodecanoate ester resulting from the formal condensation of the carboxy group of dodecanoic acid with the hydroxy group of pentan-1-ol. It has the role of flavouring agent. It has the role of animal metabolite. Its functional parent is pentan-1-ol. It is also related to or classified as dodecanoate ester .
The molecule <smiles>CCCCOC1=NC2=CC=CC=C2C(=C1)C(=O)NCCN(CC)CC</smiles> is a monocarboxylic acid amide that is the 2-(diethylamino)ethyl amide of 2-butoxyquinoline-4-carboxylic acid. One of the most potent and toxic of the long-acting local anesthetics, its parenteral use was restricted to spinal anesthesia. It is now generally only used (usually as the hydrochloride) in creams and ointments and in suppositories for temporary relief of pain and itching associated with skin and anorectal conditions. It has a role as a topical anaesthetic. It is a monocarboxylic acid amide, a tertiary amino compound and an aromatic ether.
The molecule <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> is A polycyclic cage that is the methyl ester derivative of platencin A3. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platencin A3. It is also related to or classified as secondary carboxamide . It is also related to or classified as methyl ester .  It is also related to or classified as secondary alcohol . It is also related to or classified as polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)O)N)O</smiles> is a sphingoid 1-phosphate that is the monophosphorylated derivative of sphinganine. It has a role as a mouse metabolite. It derives from a sphinganine. It is a conjugate acid of a sphinganine 1-phosphate(1-).
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)NC3=CC=CC=C3F)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(2-fluorophenyl)-3-[(5S,6S,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Cc1c(O)c2C(=O)C[C@H](Oc2c2C(c3ccccc3)C3=C(Oc12)C(C)(C)C(=O)C(C)(C)C3=O)c1ccccc1</smiles> is an organic heterotetracyclic compound that is 8,12-dihydro-2H,9H-pyrano[2,3-a]xanthene-4,9,11(3H,10H)-trione substituted by methyl groups at positions 6, 8, 8, 10 and 10 and phenyl groups at positions 2 and 12 respectively (the S-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as phenols . It is also related to or classified as organic heterotetracyclic compound, extended flavonoid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C=C\\C(C/C=C\\CCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (5Z,9E,11Z,14Z,17Z)-icosapentaenoic acid in which the hydroperoxy group is located at position 8. It is a hydroperoxy fatty acid, a long-chain fatty acid and a polyunsaturated fatty acid. It derives from an all-cis-5,8,11,14,17-icosapentaenoic acid. It is a conjugate acid of a (5Z,9E,11Z,14Z,17Z)-8-hydroperoxyicosapentaenoate.
The molecule <smiles>CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2</smiles> is an oxopurine that is 7,9-dihydro-1H-purine-2,6,8(3H)-trionesubstituted by methyl groups at N-1 and N-3. It has a role as a metabolite. It derives from a 7,9-dihydro-1H-purine-2,6,8(3H)-trione. It is a conjugate acid of a 1,3-dimethylurate anion.
The molecule <smiles>[H][C@]12CC[C@@]3(C=CC(=O)[C@@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)[C@]3([H])C1)[C@@H](O)C2=C</smiles> is A  polycyclic cage that is the 4-hydroxy derivative of  platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platencin.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as secondary alcohol . It is also related to or classified as dihydroxybenzoic acid, polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)CC3=NC=CS3</smiles> is N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)C1=CC(=C(C=C1)Cl)Cl</smiles> is an N(2)-(3,4-dichlorobenzoyl)-N,N-dipentyl-alpha-glutamine that has (S)-configuration (the racemate is lorglumide, a CCK antagonist). It is a conjugate acid of a (S)-lorglumide(1-). It is an enantiomer of a (R)-lorglumide.
The molecule <smiles>[H+].[H+].[O-]C(=O)CCC([O-])=O.CN1CCN(CC1)C1=Nc2ccccc2Oc2ccc(Cl)cc12</smiles> is loxapine succinate. It has the role of geroprotector. It is also related to or classified as succinate salt.
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]2O[C@H]3[C@@H]([C@H](O[C@@H]([C@H]3O)O[C@H]4[C@H]([C@@H]([C@H](O[C@@H]4O[C@H]5[C@H]([C@@H]([C@H](O[C@@H]5O[C@H]6[C@H]([C@@H]([C@H](OC6O)CO)O)O)CO)O)O)CO)O)O)CO)O)CO)O)O)O)O)O)O</smiles> is a linear hexasaccharide consisting of D-mannosyl residues connected exclusively by alpha-linkages, obtained from acetolysis of Candida parapsilosis cell-wall D-mannan.
The molecule <smiles>CN1CC[C@@]23CCCC[C@@H]2[C@@H]1CC4=C3C=C(C=C4)OC.O.Br</smiles> is the hydrobromide and monohydrate of the antitussive drug dextromethorphan. It is a hydrate and a hydrobromide. It contains a dextromethorphan.
The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(=O)OC)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is A  polycyclic cage that is the methyl ester derivative of platencin A2. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platencin A2. It is also related to or classified as secondary carboxamide . It is also related to or classified as methyl ester . It is also related to or classified as polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@H]([C@H](CN(C2=O)C)OC)C)C)C</smiles> is N-[(4R,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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=C)CC[C@H](CC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)C(=C)C</smiles> is a trihydroxyflavanone that is (2S)-flavanone substituted by hydroxy groups at positions 5, 7 and 4' and a lavandulyl group at position 8. Isolated from Physena madagascariensis, it exhibits antibacterial activity. It has a role as a metabolite and an antibacterial agent. It is a trihydroxyflavanone and a member of 4'-hydroxyflavanones.
The molecule <smiles>COC1=C(C)C2=C([C@H](C(C)C)c3c(O2)c(C)c(O)c2C(=O)C[C@H](Oc32)c2ccccc2)C(=O)C1(C)C</smiles> is an organic heterotetracyclic compound that is 2,3,10,12-tetrahydro-4H,11H-pyrano[2,3-a]xanthene-4,11-dione substituted by methyl groups at positions 6, 8, 10, and 10, and by hydroxy, isopropyl, methoxy, phenyl, and groups at positions 5, 12, 9, and 2, respectively (the S,R-enantiomer). It is isolated from the leaves of Baeckea frutescens and exhibits cytotoxicity against leukemia cells. It has the role of metabolite. It has the role of antineoplastic agent. 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 organic heterotetracyclic compound, extended flavonoid.
The molecule <smiles>CC(=O)NC1=CC=C(C=C1)N2C(=O)C3C4CCC(C3C2=O)(CC4)NC(=O)OCC(=O)O</smiles> is a dicarboximide of bicyclo[2.2.2]octene, in which the nitrogen is substituted by a 4-acetamidophenyl group and one bridgehead is substituted by a 1-(carboxymethoxy)carboxamido group. It has a role as a hapten. It is a carbamate ester, a dicarboximide, a bridged compound and a member of acetamides.
The molecule <smiles>C[C@H](CCCC(C)C)[C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(CC[C@@H](C4)O)C)C)O</smiles> is a 3beta-hydroxy steroid that is 5beta-cholestane containing a double bond between positions 7 and 8, and substituted by an oxo group at position 6 and by hydroxy groups at the 3beta and 14alpha positions. It is a 3beta-hydroxy steroid, a 14alpha-hydroxy steroid, a 6-oxo steroid and an enone. It derives from an ecdysone. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>[H][C@@]12C[C@@]3([H])[C@](C)(CCC(=O)Nc4c(O)ccc(C(O)=O)c4O)C(=O)C=C[C@]3(C[C@@H]1O)CC2=C</smiles> is A polycyclic cage that is the 3-hydroxy derivative of platencin. It is isolated from Streptomyces platensis. It has the role of bacterial metabolite. Its functional parent is platencin.  It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as secondary alcohol . It is also related to or classified as dihydroxybenzoic acid, polycyclic cage, cyclic ketone, aromatic amide.
The molecule <smiles>C1=CC=C(C(=C1)O)OC2=CC=CC(=C2[O-])[O-]</smiles> is a phenolate anion obtained by selective deprotonation of the 2- and 2'-hydroxy groups of 2,2',3-trihydroxydiphenyl ether. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate base of a 2,2',3-trihydroxydiphenyl ether.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.