mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=CN(C(=O)N=C1N)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O[C@@H]3[C@H](O[C@H]([C@@H]3O)N4C=CC(=NC4=O)N)COP(=O)(O)O[C@@H]5[C@H](O[C@H]([C@@H]5O)N6C=CC(=NC6=O)N)COP(=O)(O)O[C@@H]7[C@H](O[C@H]([C@@H]7O)N8C=CC(=NC8=O)N)COP(=O)(O)O[C@@H]9[C@H](O[C@H]([C@@H]9O)N1C=NC2=C(N=CN=C21)N)COP(=O)(O)O[C@@H]1[C@H](O[C@H]([C@@H]1O)N1C=NC2=C1N=C(NC2=O)N)CO)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=CC(=O)NC1=O)O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N1C=NC2=C1N=C(NC2=O)N)O)O)O</smiles> is an RNA fragment comprised of two guanosine, one adenosine, one uridine and four cytidine residues connected by 3'->5' phosphodiester linkages in the sequence G-A-C-C-C-C-U-G. It has a role as an epitope.
The molecule <smiles>COc1cc(CN)ccc1O</smiles> is vanillylamine. Its functional parent is vanillyl alcohol. It is also related to or classified as aralkylamino compound.
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=O)N[C@H]1[C@H](O[C@H](CO[C@@H]2O[C@H](CO[C@@]3(C[C@@H](O)[C@@H](O)[C@H](O3)[C@H](O)CO)C(O)=O)[C@@H](OP(O)(O)=O)[C@H](OC(=O)C[C@H](O)CCCCCCCCCCC)[C@H]2NC(=O)C[C@H](O)CCCCCCCCCCC)[C@@H](O)[C@@H]1OC(=O)C[C@H](O)CCCCCCCCCCC)OP(O)(O)=O</smiles> is lipid IVA glycosylated with a single 3-deoxy-D-manno-octulosonic acid (KDO) residue. It has the role of Escherichia coli metabolite. It is a conjugate acid of (KDO)-lipid IVA(5-). It is also related to or classified as lipid As.
The molecule <smiles>CC1(C)Oc2c(ccc(O)c2C=C1)C1COc2cc(O)ccc2C1=O</smiles> is A hydroxyisoflavanone  that is 2,3-dihydro-2'H,4H-3,8'-bichromen-4-one substituted by hydroxy groups at positions 5' and 7 and geminal methyl groups at position 2'. Isolated from the roots of Erythrina lysistemon, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as polyphenol, hydroxyisoflavanone.
The molecule <smiles>C(C(=O)[O-])C(=O)[O-]</smiles> is a dicarboxylic acid dianion obtained by the deprotonation of the carboxy groups of malonic acid. It has a role as a human metabolite and a mitochondrial respiratory-chain inhibitor. It is a conjugate base of a malonate(1-).
The molecule <smiles>COc1cc(CCc2ccc(O)c(O)c2)cc(O)c1O</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 3', 4 and 4' and a methoxy group at position 5. It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as catechols . It is also related to or classified as diphenylethane, methoxybenzenes.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)C</smiles> is N-[(4S,7R,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]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=CC=C1N</smiles> is an aminotoluene in which the amino substituent is ortho to the methyl group. It has a role as a carcinogenic agent.
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,7S,8R)-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.
The molecule <smiles>CCO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4', a methoxy group at position 5 and an ethoxy group at alpha-position (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as catechols . It is also related to or classified as diphenylethane, methoxybenzenes.
The molecule <smiles>C1[C@@]2([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]3[C@@H]([C@H](O[C@]3(O1)CO)CO)O</smiles> is a sugar dianhydride obtained by the condensation of two units of beta-D-fructofuranose. It has a role as a metabolite. It derives from a beta-D-fructofuranose.
The molecule <smiles>CO[C@@H](Cc1ccc(O)cc1)c1cc(O)c(O)c(OC)c1</smiles> is A diphenylethane that is 1,2-dihydrostilbene substituted by hydroxy groups at positions 3, 4 and 4' and methoxy groups at C-5 and alpha-position respectively (the S stereoisomer). It is isolated from the stems of Dendrobium candidum and exhibits antioxidant activity. It has the role of metabolite. It has the role of radical scavenger. It is also related to or classified as catechols . It is also related to or classified as diphenylethane, methoxybenzenes.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3Cl)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 1-(2-chlorophenyl)-3-[(4R,7R,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>C[C@@H]1C[C@@H]2CC[C@H]3C(=C)C[C@@H](O3)CC[C@]45C[C@@H]6[C@H](O4)[C@H]7[C@@H](O6)[C@@H](O5)[C@@H]8[C@@H](O7)CC[C@@H](O8)CC(=O)C[C@H]9[C@H](C[C@H](C1=C)O2)O[C@@H]([C@@H]9OC)C[C@@H](CN)O</smiles> is a fully synthetic macrocyclic ketone analogue of marine sponge natural products. Inhibits growth phase of microtubules via tubulin-based antimitotic mechanism, which leads to G2/M cell-cycle block, disruption of mitotic spindles, and, ultimately, apoptotic cell death after prolonged mitotic blockage It has a role as an antineoplastic agent and a microtubule-destabilising agent. It is a macrocycle, a polyether, a polycyclic ether, a cyclic ketone, a primary amino compound and a cyclic ketal. It is a conjugate base of an eribulin(1+).
The molecule <smiles>[H][C@@]1(C[C@]([H])(c2c(O)cc3oc4c(O)c(O)ccc4c(=O)c3c2O)C(C)(C)C1)C(C)=C</smiles> is A member of the class of xanthones consisting of paxanthonin in which the methoxy group at position 5 is replaced by a hydroxy group. Isolated from the roots of Hypericum roeperianum and leaves of Hypericum styphelioides, it exhibits antioxidant and antifungal activities. It has the role of antioxidant. It has the role of metabolite. It has the role of antifungal agent. Its functional parent is paxanthonin. It is also related to or classified as polyphenol, xanthones.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CC[C@@H]([C@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5=O)(C)C)C)C)C)(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O</smiles> is a saponin that is the 3-O-beta-glucuronide of soyasapogenol E. It is a beta-D-glucosiduronic acid and a triterpenoid saponin. It derives from a soyasapogenol E. It is a conjugate acid of a soyasapogenol E 3-O-beta-glucuronate.
The molecule <smiles>O([C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C2=CC(=C(C=3C4=C(C(=O)C5=C(C=CC=C5C4=O)O)C(=CC3C)O)C(=C2C(=O)C)O)O</smiles> is an anthraquinone that is  knipholone in which the O-methyl group is replaced by a beta-D-glucopyranosyl group. It is isolated from the roots of Bulbine frutescens and exhibits trypanocidal and antiplasmodial activities. It has the role of metabolite. It has the role of trypanocidal drug. It has the role of antiplasmodial drug. Its functional parent is knipholone. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as dihydroxyanthraquinone . It is also related to or classified as polyphenol, methyl ketone, aromatic ketone.
The molecule <smiles>CCCCCC/C=C\\CCCCCCC(C(=O)O)O</smiles> is a 2-hydroxy fatty acid that is (9Z)-hexadecenoic acid which is substituted by a hydroxy group at position 2. It is a 2-hydroxy fatty acid, a long-chain fatty acid and a hydroxy monounsaturated fatty acid. It derives from a palmitoleic acid. It is a conjugate acid of a 2-hydroxypalmitoleate.
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)C)C</smiles> is N-[(4R,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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CN(C)c1ccc2C=c3cc4CCC[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has the role of fluorochrome. It is also related to or classified as organic cation, organic heterotetracyclic compound.
The molecule <smiles>[H][C@]1(C[C@]2([H])NCCc3cc(O)c(O)cc23)C[C@]2([H])N(CCc3cc(OC)c(OC)cc23)C[C@@H]1CC</smiles> is A pyridoisoquinoline consisting of (1'beta)-emetan substituted by hydroxy groups at positions 6' and 7' and methoxy groups at positions 10 and 11. It is isolated from Psychotria klugii and exhibits antileishmanial activity. It has the role of metabolite. It has the role of antileishmanial agent. It is also related to or classified as isoquinoline alkaloid, isoquinolines, polyphenol, aromatic ether, pyridoisoquinoline.
The molecule <smiles>OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](COP(O)(O)=O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1O</smiles> is beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate. Its functional parent is beta-D-fructofuranosyl alpha-D-mannopyranoside. It is a conjugate acid of beta-D-fructofuranosyl alpha-D-mannopyranoside 6(F)-phosphate(2-). It is also related to or classified as disaccharide phosphate.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=C(NC3=O)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O[C@H]5C[C@@H](O[C@@H]5COP(=O)(O)O[C@H]6C[C@@H](O[C@@H]6CO)N7C=NC8=C7N=C(NC8=O)N)N9C=CC(=NC9=O)N)N1C=NC2=C(N=CN=C21)N)O</smiles> is a single-stranded DNA oligonucleotide comprised of one deoxycytidine, one deoxyadenosine and two deoxyguanosine residues connected by 3'->5' phosphodiester linkages in the sequence GCAG.
The molecule <smiles>O1[C@@H]([C@H](O)[C@H](O)[C@@H](NC(=O)C)C1O)CO[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2NC(=O)C)CO</smiles> is an amino disaccharide consisting of N-acetyl-D-galactosamine having a N-acetyl-beta-D-glucosaminyl residue attached at the 6-position. It is also related to or classified as amino disaccharide.
The molecule <smiles>CN(C)c1ccc2C=c3cc4C(C)=CC(C)(C)[N+](CCCC(O)=O)=c4cc3C(C)(C)c2c1</smiles> is the cationic form of a fluorescent dye derived from a tetrahydronaphtho[2,3-g]quinoline. It has the role of fluorochrome. It is also related to or classified as organic cation, organic heterotetracyclic compound.
The molecule <smiles>CN1CCCCC1c1c(O)cc(O)c2c1oc(cc2=O)-c1ccccc1</smiles> is A piperidine alkaloid that consists of 5,7-dihydroxyflavone attached to a 1-methylpiperindin-2-yl moiety at position 8. It is a flavonoid alkaloid isolated from Buchenavia capitata, and has been shown to exhibit anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as piperidine alkaloid, dihydroxyflavone.
The molecule <smiles>C1=CC=2N(C=C(C2C=C1NC(OC3CCCC3)=O)CC4=CC=C(C(NS(C5=CC=CC=C5C)(=O)=O)=O)C=C4OC)C</smiles> is zafirlukast. It has the role of leukotriene antagonist. It has the role of anti-asthmatic agent.   It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as carbamate ester, indoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@@H]2[C@H](OC([C@@H]([C@H]2O)N)O)CO)COP(=O)(O)O)O)O</smiles> is a disaccharide phosphate that is N'-monoacetylchitobiose substituted at position 6' by a phospho group. It is an amino disaccharide and a disaccharide phosphate. It derives from a beta-D-glucosaminyl-(1->4)-D-glucosamine. It is a conjugate acid of a N'-monoacetylchitobiose-6'-phosphate(1-).
The molecule <smiles>[H][C@@]12CO[C@@H](c3ccc(O)c(OC)c3)[C@]1([H])CO[C@H]2c1ccc(O)cc1</smiles> is A lignane that is the demethoxy derivative of (-)-pinoresinol. Isolated from Balanophora abbreviata, it exhibits inhibitory activity against nitric oxide synthase. It has the role of EC 1.14.13.39 (nitric oxide synthase) inhibitor. It has the role of plant metabolite. Its functional parent is (-)-pinoresinol. It is also related to or classified as lignan . It is also related to or classified as polyphenol, aromatic ether, furofuran.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NS(=O)(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(4R,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]-4-phenylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CSC(=C1)C(=O)C2=C(N(C3=C2C=C(C=C3)Cl)C(=O)N)O</smiles> is a member of indoles, a member of ureas, a member of thiophenes and an organochlorine compound. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor.
The molecule <smiles>COc1cc(\C=C\C(=O)CC(=O)\C=C\c2ccc(O)cc2)ccc1O</smiles> is A beta-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in Curcuma zedoaria and Etlingera elatior. It has the role of metabolite. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent.  It is also related to or classified as enone . It is also related to or classified as polyphenol, beta-diketone, diarylheptanoid.
The molecule <smiles>C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)O</smiles> is a C-nitro compound comprising trans-cinnamic acid having a nitro group at position 3 on the phenyl ring. It derives from a trans-cinnamic acid.
The molecule <smiles>[H][C@@]12C[C@]3([H])N(CC[C@]33C(=Nc4ccccc34)[C@H]1CO)C[C@H]2CC</smiles> is an indole alkaloid that is the 1,2-dehydro derivative of geissoschizoline. Isolated from Geissospermum sericeum, it exhibits antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. It is also related to or classified as primary alcohol . It is also related to or classified as organic heteropentacyclic compound, indole alkaloid.
The molecule <smiles>CCCC1=NN(C(=C1N)C(=O)N)C</smiles> is a multi-substituted pyrazolecarboxamide used in the industrial synthesis of sildenafil. It is a member of pyrazoles and a monocarboxylic acid amide.
The molecule <smiles>COc1cc(ccc1O)C1Oc2c(OC)cc(\C=C\COC(=O)c3ccccc3)cc2C1COC(=O)c1ccccc1</smiles> is A lignan that is 2,3-dihydro-1-benzofuran substituted by a (benzoyloxy)methyl group at position 3, a 4-hydroxy-3-methoxyphenyl group at position 2, a methoxy group at position 7 and a 3-(benzoyloxy)prop-1-en-1-yl group at position 5. It is isolated as a racemate from Euterpe precatoria and exhibits antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. It is also related to or classified as lignan . It is also related to or classified as phenols . It is also related to or classified as aromatic ether, benzoate ester, 1-benzofurans.
The molecule <smiles>C[C@@H]1C[C@H]2[C@@H](CC3=CNC4=CC=CC2=C34)N(C1)C</smiles> is an alkaloid that is the 6,8beta-dimethyl derivative of ergoline. It is a conjugate base of a festuclavine(1+). It derives from a hydride of an ergoline.
The molecule <smiles>[H]C(=O)CCCNCCCN</smiles> is the N-(3-aminopropyl) derivative of 4-aminobutanal. It is also related to or classified as primary aliphatic amine . It is also related to or classified as secondary aliphatic amine . It is also related to or classified as alpha-CH2-containing aldehyde .
The molecule <smiles>[H][C@]12CC=C3[C@]([H])(CC[C@]4(C)[C@]([H])(CC[C@]34O)C3=CC(=O)OC3)[C@@]1(C)CC[C@@H](C2)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](OC)[C@@H]1OC(C)=O</smiles> is A cardenolide glycoside that is the 7,8-dehydroderivative of cerberin. Isolated from Cerbera manghas, 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 acetate ester . It is also related to or classified as cardenolide glycoside, monosaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O)OP(=O)(O)OC[C@H]([C@H]([C@H](CN1C2=C(C=CC(=C2)OP(=O)(O)OC[C@@H]3[C@H]([C@H]([C@@H](O3)N4C=NC5=C4N=C(NC5=O)N)O)O)C=C6C1=NC(=O)NC6=O)O)O)O</smiles> is 8-OH guanylated form of the deazaflavin coenzyme F420. It has a role as a coenzyme. It is a member of pyrimidoquinolines and a ribitol phosphate. It derives from a 7,8-didemethyl-8-hydroxy-5-deazariboflavin and a guanosine 5'-monophosphate.
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)CC3CC3</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-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>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)OC[C@@H]1C)C)OC)C</smiles> is 3-methoxy-N-[(5R,6R,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@@]1(CC[C@]2([H])[C@]1(C)CC=C1[C@@]3(C)CC[C@H](O)C[C@@]33OO[C@@]21C=C3)[C@H](C)\C=C\[C@H](C)C(C)=C</smiles> is A 3beta-sterol having a 5alpha-ergostane skeleton with double bonds at C-6, C-9(11), C-22 and C-25 and a peroxy group between positions 5 and 8. An antineoplastic agent isolated from Okinawan sponge of the genus Axinyssa. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as 3beta-sterol .  It is also related to or classified as secondary alcohol . It is also related to or classified as organic peroxide, organic heterotetracyclic compound.
The molecule <smiles>S1N=C(C=C1NC(=O)NC2=CC3=C(N(C=C3)C)C=C2)C</smiles> is A member of ther class of ureas that is urea in which a hydrogen attached to one of the nitrogens has been replaced by an N-methylindol-5-yl group, while a hydrogen attached to the other nitrogen has been replaced by a 3-methyl-1,2-thiazol-5-yl group. It is a potent and selective antagonist for the 5-hydroxytryptamine 2B (5-HT2B) receptor. It has the role of serotonergic antagonist. It has the role of receptor modulator. It is also related to or classified as indoles, ureas, 1,2-thiazoles.
The molecule <smiles>CCC(C)CC(C)CCCCCCCCC(=O)NC1C[C@H]([C@H](NC(=O)[C@@H]2[C@H](CCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H]3C[C@H](CN3C(=O)[C@@H](NC1=O)[C@@H](C)O)O)[C@@H]([C@H](C4=CC=C(C=C4)O)O)O)[C@@H](CCN)O)O)NCCN)O.CC(=O)O.CC(=O)O</smiles> is the diacetate salt of caspofungin. It is used for the treatment of invasive candidiasis, and of aspergillosis in patients who are refractory to, or intolerant of, other therapy. It has a role as an antiinfective agent. It is an acetate salt and an antibiotic antifungal drug. It contains a caspofungin.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=NC=CN=C3)C(=O)N(C[C@H]1OC)C)C)CC4CC4</smiles> is N-[(5S,6R,9R)-8-(cyclopropylmethyl)-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-pyrazinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(O)c2c(c1)oc1ccc(OC)c(OC)c1c2=O</smiles> is A member of the class of  xanthones that is xanthone substituted by a hydroxy group at position 1 and methoxy groups at positions 1, 2 and 6. It has been isolated from Centaurium erythraea and Gentiana verna. It has the role of plant metabolite. It is also related to or classified as phenols . It is also related to or classified as aromatic ether, xanthones.
The molecule <smiles>OC(=O)CCCCC1CCSS1</smiles> is A heterocyclic thia fatty acid comprising pentanoic acid with a 1,2-dithiolan-3-yl group at the 5-position. It has the role of geroprotector. It has the role of fundamental metabolite. Its functional parent is octanoic acid. It is a conjugate acid of lipoate. It is also related to or classified as dithiolanes, heterocyclic fatty acid, thia fatty acid.
The molecule <smiles>CC(=O)OC1=CC=C(C=C1)/C=C/C(=O)O</smiles> is an acetate ester obtained by the formal condensation of the hydroxy group of trans-4-coumaric acid with acetic acid. It is a member of cinnamic acids and a member of phenyl acetates. It derives from a trans-4-coumaric acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is N-[(5S,6R,9S)-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]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(C)c2c(oc(\C=C\C)cc2=O)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A member of the class of chromones that is chromone substituted by a methoxy group at position 7, a methyl group at position 5, a propenyl group at position 2 and a  beta-D-glucopyranosyl residue at position 8 via a C-glycosidic linkage. It has been isolated from Aloe vera. It has the role of EC 3.4.23.46 (memapsin 2) inhibitor. It has the role of plant metabolite. It is also related to or classified as C-glycosyl compound, chromones, aromatic ether.
The molecule <smiles>CC1(C=CC2=C(C(=C(C=C2O1)OC)C(=O)/C=C(/C3=CC=CC=C3)\\OC)OC)C</smiles> is a member of the class of chalcones that is chalcone substituted by methoxy groups at positions 2', 6' and 7 and a dimethylpyrano ring substituted across positions 3' and 4'. Isolated from Pongamia pinnata, it has been found to induce quinone reductase. It has a role as a metabolite. It is a member of chalcones and an enol ether.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3CC3)C(=O)N(C[C@@H]1OC)C)C)CC4CCOCC4</smiles> is N-[(5R,6S,9R)-5-methoxy-3,6,9-trimethyl-8-(4-oxanylmethyl)-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12C\C=C\C\C(C)=C\[C@@]3(C)C=C([C@@H](CC)C[C@]33OC(=O)C(C(=O)[C@@]1(CC)[C@]1([H])CC[C@H](C)[C@]([H])(O[C@H]4C[C@H](O)[C@H](NC(=O)c5[nH]c(Cl)cc5Cl)[C@@H](C)O4)[C@@]1([H])C=C2)=C3O)C(O)=O</smiles> is A carbohydrate-containing antibiotic isolated from Actinomadura sp. MK73-NF4. It specifically inhibits the growth of gram-positive bacteria including multi-drug resistant strains such as Staphylococcus aureus MS9610 and menthicilin-resistant S.aureus (MRSA). It has the role of metabolite. It has the role of antibacterial agent.    It is also related to or classified as amide . It is also related to or classified as enol . 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 macrocycle . It is also related to or classified as carbohydrate-containing antibiotic, monocarboxylic acid, pyrroles, oxaspiro compound, trideoxyhexose derivative.
The molecule <smiles>CC(C)C[C@@H](C(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)O)N</smiles> is a dipeptide formed from L-leucine and L-tryptophan residues. It has a role as a metabolite. It derives from a L-leucine and a L-tryptophan.
The molecule <smiles>C(C1=CC(=C(C=C1)O)OC)[NH3+]</smiles> is an arylmethylammonium that is the conjugate acid of vanillylamine obtained from the protonation of the primary amino group. Major species at pH 7.3. It is a conjugate acid of vanillylamine. It is also related to or classified as arylmethylammonium .