anonymous041/ChEBI-Augmented huggingface dataset:
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=C(C=C3)C(F)(F)F is 1-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-[4-(trifluoromethyl)phenyl]urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)C(=O)NC3=CC=CC4=CC=CC=C43 is 1-[[(3S,9R,10R)-16-(dimethylamino)-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-9-yl]methyl]-1-methyl-3-(1-naphthalenyl)urea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C(=C3N)O)S(=O)(=O)O)O is a member of the class of hydroxyanthraquinones that is 1,3-dihydroxyanthraquinone carrying additional sulfo and amino substituents at positions 2 and 4 respectively. The sodium salt is the histological dye 'nuclear fast red' It has a role as a fluorochrome and a histological dye. It is an arenesulfonic acid, a primary arylamine and a dihydroxyanthraquinone. It is a conjugate acid of a nuclear fast red(1-).
The molecule COC1=CC(=CC(=C1O)OC)C(=O)OC is a benzoate ester obtained by the formal condensation of carboxy group of syringic acid with methanol. It has a role as a plant metabolite. It is a benzoate ester, a dimethoxybenzene and a member of phenols. It derives from a syringic acid.
The molecule C[C@H]1[C@@H]2CC=C3[C@@H]4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(C[C@H]([C@@H]1O)O)C)C)[C@@H](CCC(=C)C(C)C)C(=O)O is a steroid acid that is ergosta-7,24(28)-dien-21-oic acid substituted by hydroxy groups at positions 2 and 3 and a methyl group at position 5 (the 2alpha,3beta,4alpha,5alpha stereoisomer). It has been isolated from the roots of Breynia fruticosa. It has a role as a plant metabolite. It is a 3beta-hydroxy steroid, a steroid acid and a monocarboxylic acid.
The molecule O=C1N(C2(C(=O)OC2C)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C O=C1N(C2(C(=O)OC2C)C(C1C)(O)C(OC)CC(C(O)/C=C/C=C/CNC(=O)C(C(O)/C(=C/C=C/C=C/CC=3OC(C)=NC3)/C)(C)C)C)C is Triedimycin B. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CCC(C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](C(C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C(C)O)C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CC3=CC=CC=C3)NC(=O)[C@H](CC4=CC=CC=C4)NC(=O)[C@H](CC5=CC=CC=C5)NC(=O)[C@H](CC6=CNC=N6)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]7CCCN7C(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)N)N is a linear seventeen-membered polypeptide comprising the sequence Glu-Asn-Pro-Val-Val-His-Phe-Phe-Phe-Asn-Ile-Val-Thr-Pro-Arg-Thr-Pro. Corresponds to the sequence of the myelin basic protein 83-99 (MBP83-99) immunodominant epitope with the lysyl residue at position 91 replaced by phenylalanyl [MBP83-99(F(91))]. It has a role as an epitope.
The molecule CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1 CCCCNC(=O)NS(=O)(=O)c1ccc(CO)cc1 is A urea that consists of 1-butylurea having a 4-hydroxymethylbenzenesulfonyl group attached at the 3-position. It has the role of metabolite .  It is also related to or classified as sulfonamide  . It is also related to or classified as benzyl alcohols , ureas .
The molecule [H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O [H]C(CCCCCCCCCCCCCCC)=C([H])C(O)=O is an octadecenoic acid with the double bond at position 2. It is also related to or classified as octadecenoic acid , alpha,beta-unsaturated monocarboxylic acid .
The molecule [H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1 [H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1 is A heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has the role of C-X-C chemokine receptor type 4 antagonist . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It is also related to or classified as heterodetic cyclic peptide .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=C(C=C3)OC is N-[[(3S,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-4-methoxy-N-methylbenzenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O [H][C@@]12CCC[C@H](C)[C@@]1(C)[C@@H](OC2=O)C1=C(C)COC1=O is Velatumolide, (rel)-. It has the role of metabolite . It is also related to or classified as gamma-lactone  .
The molecule C1=CC(=CC=C1[C@@H]2[C@H]([C@H]([C@H](O2)C3=CC=C(C=C3)O)C4=CC5=C(C=C4O)O[C@H]([C@@H]5C6=CC(=CC(=C6)O)O)C7=CC=C(C=C7)O)C8=CC(=CC(=C8)O)O)O is a stilbenoid isolated from the stems of Kobresia nepalensis and has been shown to exhibit inhibitory activity against topoisomerase II. It has a role as a metabolite and an EC 5.99.1.3 [DNA topoisomerase (ATP-hydrolysing)] inhibitor. It is a stilbenoid, a polyphenol and a member of 1-benzofurans.
The molecule C1=CC2=C(C(=C1)Cl)NC=C2C[C@@H](C(=O)O)N is an L-tryptophan derivative having a chloro substituent at the 7-position. It is a L-tryptophan derivative, a 7-chlorotryptophan and a non-proteinogenic L-alpha-amino acid. It is an enantiomer of a 7-chloro-D-tryptophan. It is a tautomer of a 7-chloro-L-tryptophan zwitterion.
The molecule C[C@@H](C=O)C(O)=O C[C@@H](C=O)C(O)=O is A 2-methyl-3-oxopropanoic acid that has S-configuration. It has the role of mouse metabolite . Its functional parent is propionic acid . It is a conjugate acid of (S)-methylmalonate semialdehyde . It is also related to or classified as 2-methyl-3-oxopropanoic acid  . It is also related to or classified as aldehydic acid .
The molecule CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(\\C)/C=C/C=C(\\C)/C=C/C2=C(C[C@H](CC2(C)C)O)C)/C)/C is a carotenol that exhibits antioxidant activity. It has been isolated from fruits such as papaya and oranges. It has a role as a provitamin A, an antioxidant, a biomarker and a plant metabolite. It derives from a hydride of a beta-carotene.
The molecule COc1ccc(cc1O)C(O)=O COc1ccc(cc1O)C(O)=O is A methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has the role of antibacterial agent . It has the role of plant metabolite . It is a conjugate acid of 3-hydroxy-4-methoxybenzoate . It is also related to or classified as methoxybenzoic acid , monohydroxybenzoic acid .
The molecule C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C is 1-[(3S,9R,10S)-9-[(dimethylamino)methyl]-12-[(2S)-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]-3-phenylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1 C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1 is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .
The molecule C(=O)(C(=O)[O-])NC(=O)N is the conjugate base of oxaluric acid; major species at pH 7.3. It is a conjugate base of an oxaluric acid.
The molecule CC(C)[C@H](C(=O)O)[NH3+] is the D-enantiomer of valinium. It has a role as a plant metabolite. It is a conjugate acid of a D-valine. It is an enantiomer of a L-valinium.
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC is N-[(3R,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC(C)O[Si](C)(C)C is a silyl ether that is isopropanol in which the hydroxyl hydrogen is replaced by a trimethylsilyl group. It derives from a propan-2-ol.
The molecule COc1ccc(cc1O)C([O-])=O COc1ccc(cc1O)C([O-])=O is A monohydroxybenzoate that is the conjugate base of 3-hydroxy-4-methoxybenzoic acid, arising from deprotonation of the carboxy group. It is also related to or classified as methoxybenzoate , monohydroxybenzoate .
The molecule C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1 C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H]([C@@H](CC[C@]22CO2)OC(C)=O)[C@@]1(C)C[C@H](OC(C)=O)C1=CC(=O)OC1 is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .
The molecule C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@@H](C)CO)C)CN(C)C(=O)CC3=CC=CC=C3 is N-[[(3R,9R,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methyl-2-phenylacetamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC1(CCC=C(C1)[C@H]2CCC(=CC2)CO)C is a sesquiterpenoid that is (S)-beta-macrocarpene in which a hydrogen of the methyl group that is attached to a double bond has been replaced by a hydroxy group. The first step in the biosynthesis of the sesquiterpene phytoalexin zealexin A1 from (S)-beta-macrocarpene in maize. It is a primary allylic alcohol and a sesquiterpenoid. It derives from a (S)-beta-macrocarpene.
The molecule CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-octadecenoic acid. It has the role of mouse metabolite . It has the role of Saccharomyces cerevisiae metabolite . It has the role of Escherichia coli metabolite . It has the role of human metabolite . Its functional parent is trans-octadec-2-enoic acid . It is a conjugate acid of trans-2-octadecenoyl-CoA(4-) . It is also related to or classified as octadecenoyl-CoA  . It is also related to or classified as trans-2-enoyl-CoA  . It is also related to or classified as 11,12-saturated fatty acyl-CoA  .
The molecule CCOP(=S)(OCC)OC1=NOC(=C1)C2=CC=CC=C2 is an organic thiophosphate that is O,O-diethyl hydrogen phosphorothioate in which the hydrogen of the hydroxy group is replaced by a 5-phenyl-1,2-oxazol-3-yl group. It has a role as an EC 3.1.1.7 (acetylcholinesterase) inhibitor and an agrochemical. It is an organic thiophosphate and an organothiophosphate insecticide. It derives from a 5-phenylisoxazol-3-ol.
The molecule CC1(NCCS1)C(=O)N is a thiazolidinecarboxamide that is 1,3-thiazolidine-2-carboxamide substituted by a methyl group at position 2. It has a role as a human metabolite. It derives from a hydride of a 1,3-thiazolidine.
The molecule [Na+].O=Cl([O-])(=O)=O [Na+].O=Cl([O-])(=O)=O is an inorganic sodium salt comprising equal numbers of sodium and perchlorate ions. It is also related to or classified as inorganic sodium salt .
The molecule CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O CC(=O)N(O)CCCC[C@H](NC(=O)CC(O)(CC([O-])=O)C([O-])=O)C([O-])=O is A tricarboxylic acid trianion obtained by deprotonation of the three carboxy groups of N(alpha)-citryl-N(epsilon)-acetyl-N(epsilon)-hydroxylysine. It is also related to or classified as tricarboxylic acid trianion .
The molecule 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)S(=O)(=O)C 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)S(=O)(=O)C is 4-(dimethylamino)-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)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 C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O C\C=C(/C)C(=O)O[C@@H]1CC[C@]2(CO2)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O is A diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .
The molecule NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 NCC(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12 is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of glycyl-AMP. Its functional parent is adenosine 5'-monophosphate . It is also related to or classified as organophosphate oxoanion .
The molecule NC1(CC1)P(O)(O)=O NC1(CC1)P(O)(O)=O is A member of the class of phosphonic acids that is phosphonic acid in which the hydrogen attached to the phosphorus is substituted by a 1-aminocyclopropyl group. Its functional parent is phosphonic acid . It is a conjugate acid of 1-aminocyclopropylphosphonate(1-) . It is also related to or classified as phosphonic acids .
The molecule CC(=C)C1CCC(C(C1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C.CC1(C2CCC(C(C2C3=CNC4=CC=CC1=C43)[N+]#[C-])(C)C=C)C is any member of large group of hapalindole-type alkaloids that are bioactive metabolites of the Subsection V (formerly order Stigonematales)in the phylum Cyanobacteria which have either a tetracyclic structure based on 10-isocyano-6,6,9-trimethyl-9-vinyl-2,6,6a,7,8,9,10,10a-octahydronaphtho[1,2,3-cd]indole, or a tricyclic structure resulting from the cleavage of the bond linking the indole ring to the dimethyl-substituted carbon. It has a role as a bacterial metabolite.
The molecule CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O[C@H]3[C@H]([C@H](O[C@H]([C@@H]3O)O[C@H]4[C@H]([C@H](O[C@H]([C@@H]4O)O[C@@H]5CO[C@H]([C@@H]([C@H]5O)O)O)CO)O)CO)O)O)O)CO)OS(=O)(=O)O)O is an amino pentasaccharide comprising an N-acetylated galactosamine residue, sulfated on O-4, a glucuronic acid residue and two galactose residues, linked to a xylose residue at the reducing end. It is an intermediate in the chondroitin sulfate degradation pathway.
The molecule C1CNC[C@H]([C@@H]1C2=CC=C(C=C2)F)COC3=CC4=C(C=C3)OCO4.C(=C\\C(=O)O)\\C(=O)O is a maleate salt obtained by reaction of paroxetine with one equivalent of maleic acid. Highly potent and selective 5-HT uptake inhibitor that binds with high affinity to the serotonin transporter (Ki = 0.05 nM). Ki values are 1.1, 350 and 1100 nM for inhibition of [3H]-5-HT, [3H]-l-NA and [3H]-DA uptake respectively. Displays minimal affinity for alpha1-, alpha2- or beta-adrenoceptors, 5-HT2A, 5-HT1A, D2 or H1 receptors at concentrations below 1000 nM, however displays weak affinity for muscarinic ACh receptors (Ki = 42 nM). Antidepressant and anxiolytic in vivo. It has a role as an antidepressant, an anxiolytic drug, a serotonin uptake inhibitor, a hepatotoxic agent and a P450 inhibitor. It contains a paroxetinium(1+).
The molecule Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O Nc1nc2n(cc(CN[C@@H]3[C@@H](O)[C@@H](O)[C@@H]4O[C@H]34)c2c(=O)[nH]1)[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O is A 7-deazaguanine ribonucleoside obtained by formal epoxidation of the cyclohexene moiety of queuosine. It is also related to or classified as epoxide  . It is also related to or classified as 7-deazaguanine ribonucleoside .
The molecule CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 CCCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(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 is A 2,3-trans-enoyl CoA(4-) arising from deprotonation of the phosphate and diphosphate groups of trans-2-octadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecenoyl-CoA(4-)  . It is also related to or classified as 2,3-trans-enoyl CoA(4-)  .
The molecule CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O CC1=CC(=CC=C1)N(C)C(=O)C2=CC3=C(S2)C4=C(C=CC(=C4)C)NC3=O is N,8-dimethyl-N-(3-methylphenyl)-4-oxo-5H-thieno[3,2-c]quinoline-2-carboxamide. It is also related to or classified as organic heterotricyclic compound , organonitrogen heterocyclic compound , organosulfur heterocyclic compound .
The molecule C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1 C\C=C(/C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]21CO1)C1=CC(=O)OC1 is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as enoate ester  . It is also related to or classified as spiro-epoxide , diterpene lactone .
The molecule COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O COc1cc(O)c2c(c1)oc(-c1ccc(OC)c(O)c1)c(O)c2=O is A dimethoxyflavone that is quercetin in which the hydroxy groups at positions 7 and 4' are replaced by methoxy groups. Isolated from Cyperus teneriffae, it exhibits anti-inflammatory activity. It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is quercetin . It is a conjugate acid of 7,4'-O-dimethylquercetin 3-olate .   It is also related to or classified as flavonols  . It is also related to or classified as dimethoxyflavone , trihydroxyflavone .
The molecule CC(O)C(O)=O CC(O)C(O)=O is A 2-hydroxy monocarboxylic acid that is propanoic acid in which one of the alpha-hydrogens is replaced by a hydroxy group. It has the role of Daphnia magna metabolite . It has the role of algal metabolite . Its functional parent is propionic acid . It is a conjugate acid of lactate . It is also related to or classified as 2-hydroxy monocarboxylic acid .
The molecule COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC COC1=CC(=C(C=C1)NC(=O)CCN2CCOCC2)OC is N-(2,4-dimethoxyphenyl)-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .
The molecule CC1=C2[C@H](C(=O)[C@@]3([C@H](C[C@@H]4[C@]([C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)[C@@H]([C@H](C5=CC=CC=C5)NC(=O)OC(C)(C)C)O)O)OC(=O)C6=CC=CC=C6)(CO4)OC(=O)C)OC)C)OC is a tetracyclic diterpenoid that is 10-deacetylbaccatin III having O-methyl groups attached at positions 7 and 10 as well as an O-(2R,3S)-3-[(tert-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly. It has a role as an antineoplastic agent and a microtubule-stabilising agent. It derives from a 10-deacetylbaccatin III.
The molecule [3H]CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CO)O is a tritiated thymidine having the tritium label on the methyl group of the nucleobase. It derives from a thymidine.
The molecule CC1=CC(=O)[C@]2([C@@H]([C@@H]1O)O2)C/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C is a class I yanuthone that is 5,6-epoxy-4-hydroxy-3-methylcyclohex-2-en-1-one which is substituted at position 6 by an (E,E)-3,7,11-trimethyldodeca-2,6,10-trien-1-yl group (the R,R,R stereoisomer). It has a role as an Aspergillus metabolite. It is a class I yanuthone and a secondary alcohol.
The molecule Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O Nc1cccc2C(=O)N(Cc12)C1CCC(=O)NC1=O is A dicarboximide that consists of 1-oxoisoindoline bearing an amino substituent at position 4 and a 2,6-dioxopiperidin-3-yl group at position 2. Inhibits the secretion of TNF-alpha. It has the role of antineoplastic agent . It has the role of angiogenesis inhibitor . It has the role of immunomodulator .   It is also related to or classified as dicarboximide  . It is also related to or classified as isoindoles , aromatic amine , piperidones .
The molecule C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3 C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=CC=C3 is (3S,9S,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4 is N-[(3R,9S,10R)-12-[(2R)-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]cyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1 C[C@@H]1C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@H](CCC[C@]22CO2)[C@@]1(C)C[C@H](O)C1=CC(=O)OC1 is A  diterpene lactone isolated from the whole plants of Ajuga ciliata. It has the role of plant metabolite .  It is also related to or classified as acetate ester  .  It is also related to or classified as butenolide  . It is also related to or classified as spiro-epoxide , diterpene lactone .
The molecule CCCCCCCCCCCCCCCC(=O)NCC(=O)[O-] is an N-acylglycinate that is the conjugate base of N-hexadecanoylglycine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a N-acylglycinate and a N-(fatty acyl)-glycine(1-). It is a conjugate base of a N-hexadecanoylglycine.
The molecule [H]O[Se]([O-])(=O)=O [H]O[Se]([O-])(=O)=O is hydrogenselenate. It is a conjugate acid of selenate . It is also related to or classified as selenium oxoanion .