mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1=C(C=C(C(=C1Cl)N2C(=C(C(=N2)C#N)S(=O)(=O)C(F)(F)F)N)Cl)C(F)(F)F</smiles> is a member of the class of pyrazoles that is 1H-pyrazole that is substituted at positions 1, 3, 4, and 5 by 2,6-dichloro-4-(trifluoromethyl)phenyl, cyano, (trifluoromethyl)sulfonyl, and amino groups, respectively. It is a metabolite of the agrochemical fipronil. It has a role as a marine xenobiotic metabolite. It is a member of pyrazoles, a dichlorobenzene, a nitrile, a member of (trifluoromethyl)benzenes and a sulfone.
The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent. It has the role of plant metabolite. Its functional parent is 4-methoxycinnamic acid. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cinnamate ester, triterpenoid saponin.
The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCNC(=O)C1CCN(CC1)C(=O)CCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain polyether-based multifunctional N-alkyl group at position 2.     It is also related to or classified as polyether . It is also related to or classified as amino acid amide, furans, indoles, C-nitro compound.
The molecule <smiles>C1=CC=C(C=C1)NC=O</smiles> is a member of the class of formamides that is formamide in which one of the amino hydrogens is replaced by a phenyl group. It is a member of formamides and an aromatic amide. It derives from a formamide.
The molecule <smiles>C[C@H]1[C@@H](CN(C(=O)C2=CC=CC(=C2OCC[C@@H]3CC[C@H]([C@H](O3)CN(C1=O)C)OC)C#N)C)OC</smiles> is LSM-38093. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>S=C=N/C(/C(=O)O[C@@H]1[C@@H](O[C@H]2O[C@@H]([C@](O)([C@@H](OC(=O)CC)C)[C@H](C2)OC)C)[C@@H](O)[C@H]([C@@]3(O)C(O)=C(C(=N)C(C3)=O)C(=O)O)O[C@@H]1COC(=O)C)=C/C</smiles> is Paulomycin C. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O</smiles> is the E-isomer of senegasaponin b. It is also related to or classified as senegasaponin b .
The molecule <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> is A tetrapeptide that consists of [(N(6)-lysyl)-N(6)-lysyl]-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups.    It is also related to or classified as tetrapeptide . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C[C@H](CCCC(CO)CO)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is a 3alpha-hydroxy steroid, a 7alpha-hydroxy steroid, a 12alpha-hydroxy steroid, a 26-hydroxy steroid, a 27-hydroxy steroid and a cyprinol. It derives from a hydride of a 5beta-cholestane.
The molecule <smiles>C1[C@@H](N2C[C@@H]([NH2+]1)CC23C=CC(=O)C=C3)CC=4C=CC(=CC4)O</smiles> is major species at pH 7.3. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\C=C/c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> is the Z-isomer of senegasaponin a. It is also related to or classified as senegasaponin a .
The molecule <smiles>NCC(O)P(O)(O)=O</smiles> is A phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. Its functional parent is phosphonic acid. It is also related to or classified as phosphonic acids.
The molecule <smiles>C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)([O-])OP(=O)([O-])O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)C(=O)[O-])O)O)O)O)O</smiles> is trianion of UDP-alpha-D-galacturonate arising from deprotonation of carboxy and diphosphate groups. It is a conjugate base of an UDP-alpha-D-galacturonic acid.
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=CS3)[C@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3S,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-(thiophen-2-ylsulfonylamino)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H]C(=CC(=O)O[C@H]1[C@@H](C)O[C@@H](OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O[C@]2([H])O[C@@H](C)[C@H](O[C@]3([H])OC[C@@H](O[C@]4([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@@H](O[C@]3([H])OC[C@](O)(CO)[C@H]3O)[C@H]2O)[C@H]1O)c1ccc(OC)cc1</smiles> is A triterpenoid saponin isolated from Polygala senega var latifolia and has been shown to exhibit hypoglycemic activity. It has the role of hypoglycemic agent. It has the role of plant metabolite. Its functional parent is 4-methoxycinnamic acid. It is also related to or classified as pentacyclic triterpenoid, hydroxy monocarboxylic acid, cinnamate ester, triterpenoid saponin.
The molecule <smiles>NC(CCCCNC(=O)CCCCCNC(=O)c1ccc(o1)[N+]([O-])=O)C(=O)NCCCCC(N)C(=O)NC(CCCCNC(=O)CCCc1c[nH]c2ccccc12)C(N)=O</smiles> is A tripeptide that consists of N(6)-lysyl-lysyl-lysinamide where the two side-chain amino functions are acylated by 4-(indol-3-yl)butanoyl and 6-[(5-nitro-2-furoyl)amino]hexanoyl groups.    It is also related to or classified as tripeptide . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C[C@H](CC[C@@H](C(C)C(=O)[O-])O)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)O)C</smiles> is 3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oate with S configuration at C-24; major microspecies at pH 7.3. It is a conjugate base of a (24S)-3alpha,7alpha,12alpha,24-tetrahydroxy-5beta-cholestan-26-oic acid.
The molecule <smiles>CCS(=O)(=O)N1CC2(C1)[C@@H]([C@@H](N2C(=O)C3CCCC3)CO)C4=CC=C(C=C4)C=CC</smiles> is LSM-38092. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)CC(=C)C([O-])=O</smiles> is pentaanion of itaconyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>[H][C@]1(OC[C@@H](O[C@]2([H])O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)O[C@H]1[C@H](C)O[C@@]([H])(O[C@@H]2[C@@H](O)[C@@H](OC(=O)\C=C\c3ccc(OC)cc3)[C@@H](C)O[C@H]2OC(=O)[C@]23CCC(C)(C)C[C@@]2([H])C2=CC[C@]4([H])[C@@]5(C)C[C@H](O)[C@H](O[C@]6([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@@](C)(C(O)=O)[C@]5([H])CC[C@@]4(C)[C@]2(CO)CC3)[C@H](O)[C@@H]1O[C@]1([H])OC[C@](O)(CO)[C@H]1O</smiles> is the E-isomer of senegasaponin a. It is also related to or classified as senegasaponin a .
The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A polyether that consists of a poly(ethylene glycol) chain with an indol-3-yl-butanamido group at one end and a multifunctionalised alkyl group, in turn containing nitrofuran and amido moieties, at the other.   It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C[C@H](CCC(=C)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CCC3=C2OC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C</smiles> is a steroid lactone that is a derivative of ergostanoid, isolated from the culture extract of Aspergillus ochraceus. It has a role as an antineoplastic agent and an Aspergillus metabolite. It is a steroid lactone and a 3beta-hydroxy steroid.
The molecule <smiles>CNC(=O)CC[C@H](N)C(O)=O</smiles> is an N(5)-alkylglutamine where the alkyl group is specified as methyl. It is also related to or classified as N-methyl-amino acid, N(5)-alkyl-L-glutamine.
The molecule <smiles>O=C/1OC(CCCCCCC)=N\C1=C/C2=CC=CC=C2</smiles> is (Z)-heptylphenazolone. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COc1cc2oc(=O)cc(COC(=O)C=C(C)C)c2cc1OC</smiles> is A member of the class of coumarins  that consists of coumarin substituted by a senecioyloxymethyl group at position 4 and methoxy groups at positions 6 and 7. Isolated from Crinum latifolium, it exhibits anti-angiogenic activity. It has the role of metabolite. It has the role of angiogenesis modulating agent. Its functional parent is 3-methylbut-2-enoic acid.   It is also related to or classified as enoate ester . It is also related to or classified as coumarins, aromatic ether.
The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NC[C@H]2C=NC3=C(N2CO)C(=O)NC(=N3)N</smiles> is a 5,6-dihydrofolic acid that is (6S)-5,6-dihydrofolic acid substituted at position 5 by a hydroxymethyl group. It is a 5,6-dihydrofolic acid and a hemiaminal.
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@@](O)(CC(=O)C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is Aranciamycin K. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)OC2=CC=C(C=C2)/C=C/[N+]#[C-])O)O)NC(=O)C</smiles> is an isocyanide that is the 4-acetamido-4,6-dideoxy-beta-L-galactopyranoside of p-[(E)-2-isocyanovinyl]phenol. Produced by the gram-negative insect pathogens, Xenorhabdus nematophila and Photorhabdus luminescens, it is a potent nanomolar-level inhibitor of phenoloxidase, a key component of the insect's innate immune system. It has a role as a bacterial metabolite and an EC 1.14.18.1 (tyrosinase) inhibitor. It is an isocyanide, a member of acetamides and an olefinic compound.
The molecule <smiles>C=1(C(C(C=2C=3C=CC=CC3NC2)=C(O)C(=O)C1C=4C5=C(NC4)C=C(C=C5)CC=C(C)C)=O)O</smiles> is A bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 6. Isolated from the culture broth of Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has the role of metabolite. It has the role of HIV protease inhibitor. It has the role of epidermal growth factor receptor antagonist. It is also related to or classified as dihydroxy-1,4-benzoquinones, bisindole alkaloid.
The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([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)O)O)NC(=O)C</smiles> is a dTDP-4-acetamido-4,6-dideoxy-D-galactose(2-) in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate base of a dTDP-4-acetamido-4,6-dideoxy-alpha-D-galactose.
The molecule <smiles>C1CCC(CC1)NC(=O)N2[C@H]([C@H]([C@H]2C#N)C3=CC=CC=C3C4=CCCCC4)CO</smiles> is (2S,3S,4R)-2-cyano-3-[2-(1-cyclohexenyl)phenyl]-N-cyclohexyl-4-(hydroxymethyl)-1-azetidinecarboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)=CCc1ccc2[nH]cc(C3=C(O)C(=O)C(=C(O)C3=O)c3c[nH]c4ccccc34)c2c1</smiles> is A bisindole alkaloid that is quinone bearing hydroxy substituents at positions 2 and 5 and two indol-3-yl groups at positions 3 and 6, one of which is carrying a prenyl group at position 5. Isolated from the culture broth of  Chrysosporium merdarium, it acts as an inhibitor of HIV-1 protease and EGF-R protein tyrosine kinase. It has the role of metabolite. It has the role of HIV protease inhibitor. It has the role of epidermal growth factor receptor antagonist.   It is also related to or classified as enol . It is also related to or classified as dihydroxy-1,4-benzoquinones, bisindole alkaloid.
The molecule <smiles>NC(=O)C(CCCCNC(=O)c1ccc(o1)[N+]([O-])=O)NC(=O)CCOCCOCCOCCOCCOCCNC(=O)CCCc1c[nH]c2ccccc12</smiles> is A furan having a nitro group at position 5 and a carboxamido group in turn bearing a long-chain multifunctional N-alkyl group at position 2.   It is also related to or classified as monocarboxylic acid amide .  It is also related to or classified as polyether . It is also related to or classified as furans, indoles, C-nitro compound.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](OC1O)CO)O)O[C@H]2[C@@H]([C@H](C=C(O2)C(=O)[O-])O)O</smiles> is a monocarboxylic acid anion that is the conjugate base of 3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine; major species at pH 7.3. It is a carbohydrate acid derivative anion and a monocarboxylic acid anion. It is a conjugate base of a N-acetyl-3-O-(4-deoxy-alpha-L-threo-hex-4-enopyranosyluronic acid)-D-galactosamine.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)CCC(O)C(C)C</smiles> is an oxysterol that is cholesterol which is substituted by a hydroxy group at position 24. Its functional parent is cholesterol. It is also related to or classified as 3beta-hydroxy-Delta(5)-steroid . It is also related to or classified as 24-hydroxy steroid, oxysterol.
The molecule <smiles>C1C[N+]2(C/C(=C/CO)/[C@@H]3C[C@H]2[C@@]14[C@@H]5C3=CCC(=O)N5C6=CC=CC=C46)[O-]</smiles> is a monoterpenoid indole alkaloid with formula C21H22N2O3, originally isolated from the seeds of Strychnos nux-vomica. It has a role as a plant metabolite. It is a delta-lactam, a monoterpenoid indole alkaloid, an olefinic compound, an organic heterohexacyclic compound, a primary alcohol and a tertiary amine oxide.
The molecule <smiles>CC(C)=CCOc1ccc(cc1)[C@@H]1CC(=O)c2c(O)cc(O)cc2O1</smiles> is A dihydroxyflavanone that is 5,7-dihydroxyflavanone substituted by a prenyloxy group at position 4' (the 2S stereoisomer). Isolated from Selinum vaginatum and Monotes engleri, it exhibits antifungal activity. It has the role of antifungal agent. It has the role of plant metabolite. Its functional parent is (S)-naringenin. It is also related to or classified as (2S)-flavan-4-one . It is also related to or classified as aromatic ether, dihydroxyflavanone.
The molecule <smiles>NC(=N)NCCCC(NC(=O)COCCOCCNC(=O)CCCc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)NCCNc1cccc2c(cccc12)S(O)(=O)=O</smiles> is A dipeptide derivative that consists of arginylaspartamide having a 2-[(5-sulfo-1-naphthyl)amino]ethyl group attached to the amide nitrogen at the carboxy terminus and a [2-(2-{[4-(indol-3-yl)butanoyl]amino}ethoxy)ethoxy]acetyl group attached to the amino terminus.   It is also related to or classified as dipeptide . It is also related to or classified as indoles, arenesulfonic acid.
The molecule <smiles>CCCCCCC(=O)CCCCCC/C=C/C[C@H]([C@@H]([C@@](CO)(C(=O)O)N)O)O</smiles> is an amino acid-based antibiotic derived from certain thermophilic fungi; acts as a potent inhibitor of serine palmitoyltransferase, the first step in sphingosine biosynthesis. Myriocin also possesses immunosuppressant activity. It has a role as an antimicrobial agent, an antifungal agent, an immunosuppressive agent, an EC 2.3.1.50 (serine C-palmitoyltransferase) inhibitor, an apoptosis inducer, an antineoplastic agent and a fungal metabolite. It is a sphingoid, an alpha-amino fatty acid and a non-proteinogenic alpha-amino acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCCC(C)CC/C=C(/C)\\CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is an acyldolichol obtained by formal condensation of the hydroxy group of dolichol with the carboxy group of palmitic (hexadecanoic) acid. It has a role as a mammalian metabolite. It is an acyldolichol and a hexadecanoate ester.
The molecule <smiles>[H][C@]12CC[C@@](C)(CC1=CC[C@@H](C(C)=C)[C@]2(C)CCC(O)=O)C=C</smiles> is A diterpenoid of the class of secoisopimarane isolated from Salvia cinnabarina and has been shown to exhibit antispasmodic, hypotensive and antibacterial activities. It has the role of metabolite. It has the role of antibacterial agent. It has the role of antispasmodic drug. It is also related to or classified as diterpenoid . It is also related to or classified as monocarboxylic acid, carbobicyclic compound.
The molecule <smiles>OC(=O)c1ncnc2[nH]cnc12</smiles> is A purinemonocarboxylic acid that consists of purine having the carboxy group located at position 6. It is also related to or classified as purinemonocarboxylic acid.
The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C(=O)[O-])C</smiles> is a monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (+)-trans-chrysanthemic acid. The major species at pH 7.3. It is a conjugate base of a (+)-trans-chrysanthemic acid.
The molecule <smiles>CC/C=C\\CC(/C=C/C=C\\C/C=C\\C/C=C\\CCCCCC(=O)[O-])OO</smiles> is a docosanoid anion that is the conjugate base of 17-HPDoPE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a docosanoid anion, a hydroperoxy fatty acid anion and a long-chain fatty acid anion. It derives from a (7Z,10Z,13Z,16Z,19Z)-docosapentaenoate. It is a conjugate base of a (7Z,10Z,13Z,15E,19Z)-17-hydroperoxydocosapentaenoic acid.
The molecule <smiles>CCCCCCCCCC\C=C(/[C@H](O)C(C)=O)C(=O)OC</smiles> is an enoate ester obtained by the formal condensation (2E)-2-[(1S)-1-hydroxy-2-oxopropyl]tridec-2-enoic acid with methanol. Isolated from Lindera aggregata, it exhibits apoptotic activity against human hepatoma hep G2 cells. It has the role of metabolite. It has the role of antineoplastic agent. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as enoate ester . It is also related to or classified as ketone . It is also related to or classified as secondary alcohol .
The molecule <smiles>COC(=O)c1ncnc2[nH]cnc12</smiles> is A methyl ester that is purine bearing a methoxycarbonyl substituent at position 6. It is also related to or classified as methyl ester . It is also related to or classified as purines.
The molecule <smiles>C[C@@H]1CCN(C[C@@H]1N(C)C2=NC=NC3=C2C=CN3)C(=O)CC#N.C(C(=O)O)C(CC(=O)O)(C(=O)O)O</smiles> is a citrate salt obtained by combining equimolar amounts of tofacitinib and citric acid. Used to treat moderately to severely active Rheumatoid Arthritis. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor and an antirheumatic drug. It contains a tofacitinib.
The molecule <smiles>C1=CC(=CN=C1)C(=O)NCCO[N+](=O)[O-]</smiles> is a pyrimidinecarboxamide that is nicotinamide in which one of the hydrogens attached to the carboxamide nitrogen is replaced by a 2-(nitrooxy)ethyl group. It has both nitrate-like and ATP-sensitive potassium channel activator properties, and is used for the prevention and treatment of angina pectoris. It has a role as a vasodilator agent and a potassium channel opener. It is a pyridinecarboxamide and a nitrate ester. It derives from a nicotinamide.
The molecule <smiles>[H][C@@]12[C@@H](C)CCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>Cn1cnc2cncnc12</smiles> is purine bearing a methyl substituent at position 6. It is also related to or classified as purines.
The molecule <smiles>CC(CCCC(C)CCCC(C)CO)CCCC(C)CC(=O)O</smiles> is a hydroxy fatty acid obtained by hydroxylation of one of the two terminal methyl groups of phytanic acid. It has a role as a mammalian metabolite. It is a branched-chain saturated fatty acid, a long-chain fatty acid, a methyl-branched fatty acid and a hydroxy fatty acid. It derives from a phytanic acid. It is a conjugate acid of an omega-hydroxyphytanate. It derives from a hydride of a phytane.
The molecule <smiles>[H][C@@]12CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)N(C)C2=O</smiles> is A homodetic cyclic peptide which is a heptapeptide isolated from a marine fungus Scytalidium sp. It exhibits significant cytotoxicity against human colon carcinoma tumour cell line HCT-116. It has the role of metabolite. It has the role of antineoplastic agent.  It is also related to or classified as macrocycle . It is also related to or classified as homodetic cyclic peptide.
The molecule <smiles>NC(=O)c1ncnc2[nH]cnc12</smiles> is an  aromatic amide that is purine bearing a carboxamido substituent at position 6.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as purines, aromatic amide.
The molecule <smiles>CCS(=O)(=O)NC1=CC(=C(C=C1C(=S)N)F)N2C(=O)N(C(=N2)C(F)(F)F)C</smiles> is a thiocarboxamide that is benzenecarbothioamide substituted by a fluoro, 4-methyl-5-oxo-3-(trifluoromethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl, and (ethanesulfonyl)nitrilo groups at positions 3,4 and 6, respectively. It is a herbicide used for the post-emergent control of broad-leaved weeds in corn, cereals, and sugar cane. It has a role as a herbicide, an agrochemical and an EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a sulfonamide, a member of triazoles, a thiocarboxamide and a member of monofluorobenzenes.
The molecule <smiles>Clc1ccc(cc1Cl)-c1cc(Cl)c(Cl)c(Cl)c1</smiles> is A pentachlorobiphenyl in which the chlorines are located at the 3, 4, 5, 3', and 4' positions. It is also related to or classified as trichlorobenzene . It is also related to or classified as pentachlorobiphenyl.