anonymous041/ChEBI-Augmented huggingface dataset:
The molecule CC(C)C[C@@]([H])(/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CS)([H])/C(=N/C/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCCNC(=N)N)([H])/C(=N/C/C(=N/[C@](CC2=CC=CC=C2)([H])/C(=N/[C@](CC3=CC=CC=C3)([H])/C(=N/[C@](CC4=CC=C(C=C4)O)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CCCCN)([H])C(N5CCC[C@@]5([H])/C(=N/[C@]([C@](C)([H])O)([H])C(=O)O)/O)=O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\[C@@](C)([H])\N=C(\[C@@](CCC(=O)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC6=CN=CN6)([H])\N=C(\[C@@](CO)([H])\N=C(\C\N=C(\[C@@](CS)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC7=CN=CN7)([H])\N=C(\[C@@](CCC(=N)O)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC8=CC=CC=C8)([H])N)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O.CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CS)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CO)([H])/C(=N/[C@]([C@@](C)(CC)[H])([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CO)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CC(=N)O)([H])/C(=N/[C@](CC2=CC=C(C=C2)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CC(=N)O)([H])C(=O)O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\CN)/O CC(C)C[C@@]([H])(/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CS)([H])/C(=N/C/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCCNC(=N)N)([H])/C(=N/C/C(=N/[C@](CC2=CC=CC=C2)([H])/C(=N/[C@](CC3=CC=CC=C3)([H])/C(=N/[C@](CC4=CC=C(C=C4)O)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CCCCN)([H])C(N5CCC[C@@]5([H])/C(=N/[C@]([C@](C)([H])O)([H])C(=O)O)/O)=O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\[C@@](C)([H])\N=C(\[C@@](CCC(=O)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC6=CN=CN6)([H])\N=C(\[C@@](CO)([H])\N=C(\C\N=C(\[C@@](CS)([H])\N=C(\[C@@](CC(C)C)([H])\N=C(\[C@@](CC7=CN=CN7)([H])\N=C(\[C@@](CCC(=N)O)([H])\N=C(\[C@@](CC(=N)O)([H])\N=C(\[C@@](C(C)C)([H])\N=C(\[C@@](CC8=CC=CC=C8)([H])N)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O.CC[C@@](C)([H])[C@@]([H])(/C(=N/[C@](C(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CS)([H])/C(=N/[C@]([C@](C)([H])O)([H])/C(=N/[C@](CO)([H])/C(=N/[C@]([C@@](C)(CC)[H])([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CO)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CC1=CC=C(C=C1)O)([H])/C(=N/[C@](CCC(=N)O)([H])/C(=N/[C@](CC(C)C)([H])/C(=N/[C@](CCC(=O)O)([H])/C(=N/[C@](CC(=N)O)([H])/C(=N/[C@](CC2=CC=C(C=C2)O)([H])/C(=N/[C@](CS)([H])/C(=N/[C@](CC(=N)O)([H])C(=O)O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)/O)\N=C(\CN)/O is A manufactured insulin analog that has swapped two amino acids (lysine and proline) at the end of the B chain. It has the role of hypoglycemic agent . It is also related to or classified as organic molecular entity .
The molecule C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-] C(C(CCCCCC/C=C\CCCCCC)O)(=O)[O-] is A 2-hydroxy fatty acid anion that is the conjugate base of  2-hydroxypalmitoleic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is palmitoleate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .
The molecule C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O C1C[C@H]2C(C(=C([C@@H]1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O is A 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one that has (1R,5S) configuration. The proherbicide benzobicyclon is a racemate consisting of equimolar amounts of this compound and its enantiomer. It is also related to or classified as 3-[2-chloro-4-(methylsulfonyl)benzoyl]-4-(phenylthio)bicyclo[3.2.1]oct-3-en-2-one  .
The molecule CC(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-] is a peptide anion obtained by deprotonation of the four carboxy groups of Ac-Asp-Glu-Glu; major species at pH 7.3. It is a conjugate base of an Ac-Asp-Glu-Glu.
The molecule C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O C[C@@H]1O[C@H](C[C@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@H]1O)O[C@H]1[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]1NC(C)=O is A trisaccharide consisting of rhamnose, 2-deoxyrhamnose and N-acetylglucosamine residues in a linear sequence, joined via alpha-linkages. It is also related to or classified as amino trisaccharide .
The molecule C[C@@H]1C[C@]2([C@@H](O2)C)C(=O)O[C@@H]3CCN(C/C=C(\\C3=O)/COC(=O)[C@]1(C)O)C is a pyrrolizine alkaloid that is produced by several Jacobaea and Senecio species. It has a role as a Jacobaea metabolite. It is a macrocyclic lactone, a tertiary amino compound, a tertiary alcohol, a pyrrolizine alkaloid, an organic heterobicyclic compound, a spiro-epoxide and an enone.
The molecule CCCCC/C=C\\C/C=C\\C[C@H](/C=C/C=C\\CCCC(=O)[O-])OO is a HPETE anion obtained by deprotonation of the carboxy group of 9(R)-HPETE; major species at pH 7.3. It is a HPETE anion and a 9-HPETE(1-). It is an enantiomer of a 9(S)-HPETE(1-).
The molecule OC1C(O)c2ccccc2C2OC12 OC1C(O)c2ccccc2C2OC12 is 1,2-dihydroxy-3,4-epoxy-1,2,3,4-tetrahydronaphthalene. It has the role of mouse metabolite . It is also related to or classified as epoxide  . It is also related to or classified as tetralins .
The molecule CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C CC1=CC=CC=C1S(=O)(=O)N2CCCCN3[C@H](C2)[C@@H]([C@@H]3CO)C4=CC=C(C=C4)C#CCN(C)C is [(8S,9S,10R)-9-[4-[3-(dimethylamino)prop-1-ynyl]phenyl]-6-(2-methylphenyl)sulfonyl-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O C(C)CCCCCC/C=C\CCCCCCCCCCC(C(=O)[O-])O is A 2-hydroxy fatty acid anion that is the conjugate base of 2-hydroxyerucic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. Its functional parent is erucate . It is also related to or classified as long-chain fatty acid anion  . It is also related to or classified as 2-hydroxy fatty acid anion  . It is also related to or classified as monounsaturated fatty acid anion  .
The molecule C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O C1CC2C(C(=C(C1C2)SC3=CC=CC=C3)C(C4=CC=C(C=C4Cl)S(C)(=O)=O)=O)=O is A carbobicyclic compound that is bicyclo[3.2.1]oct-3-en-2-one which is substituted at positions 3 and 4 by 2-chloro-4-(methylsulfonyl)benzoyl and phenylthio groups, respectively. It is also related to or classified as organic sulfide  . It is also related to or classified as sulfone  . It is also related to or classified as carbobicyclic compound , cyclic ketone , aromatic ketone , monochlorobenzenes .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=NC=C3 is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-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 CC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O)O)(C(=O)O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@H]3[C@H](O[C@H]([C@@H]([C@H]3O)O)O[C@@H]4[C@H](O[C@H]([C@@H]([C@H]4O)O)O)CO)CO)NC(=O)C)O[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O is a branched amino pentasaccharide comprising a linear sequence of alpha-D-galactose, N-acetyl-beta-D-glucosamine, beta-D-galactosamine and beta-D-glucosamine residues linked (1->3), (1->4) and (1->4), with an N-acetyl-alpha-neuraminic acid residue linked (2->6) to the N-acetyl-beta-D-glucosamine residue. It has a role as an epitope. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule CC[C@H](C)C(=O)CC(C)C1CC1C[C@H]([C@@H](CC)C(=O)[O-])O is the conjugate base of ketomycolic acid type-1 (XI). A class of mycolic acids characterized by the presence of a proximal trans-cyclopropyl group followed by a distal oxo group and a (CH-CH3) fragment of (S) stereochemistry in the meromycolic chain.
The molecule CC(=C)C(CCC(C)=O)CC([O-])=O CC(=C)C(CCC(C)=O)CC([O-])=O is A 6-oxo monocarboxylic acid anion that is the conjugate base of 3-isopropenyl-6-oxoheptanoic acid; major species at pH 7.3. Its functional parent is heptanoate . It is also related to or classified as 6-oxo monocarboxylic acid anion .
The molecule C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3 C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CN=CC=C3 is N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3-pyridinylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O CC\C=C/C[C@@H]1[C@H](CCCCCCCC([O-])=O)C=CC1=O is conjugate base of (9R,13R)-12-oxophytodienoic acid. It is also related to or classified as oxo monocarboxylic acid anion .
The molecule C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-] C(=O)(C(CCCCCCCC/C=C\CCCCCCCC)O)[O-] is A 2-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of 2-hydroxygondoic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxy fatty acid anion  .
The molecule C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-] C(CCCCCCC\C=C/C=C/[C@H](CCCCC)O)(=O)[O-] is A hydroxy fatty acid anion that is the conjugate base of 13(S)-HODE, arising from deprotonation of the carboxylic acid function; major species at pH 7.3. It is also related to or classified as 13-HODE(1-)  .
The molecule CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C CCCNC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=NC=C3)C is 1-[(4R,7S,8R)-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]-3-propylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@@H](O)O[C@H](CO)[C@H](O)[C@@H]3O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is A trisaccharide consisting of two alpha-L-rhamnose residues and an alpha-D-galactose residue in a linear (1->3), (1->2) sequence. It is also related to or classified as trisaccharide .
The molecule S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O S([O-])(=O)(=O)CCNC(=O)CC[C@H]([C@@]1([C@@]2([C@]([C@]3([C@@]([C@@]4([C@](C[C@H]3O)(C[C@H](O)CC4)[H])C)(C[C@@H]2O)[H])[H])(CC1)[H])C)[H])C.[Na+].O is Taurocholic acid sodium salt hydrate. It is also related to or classified as bile acid taurine conjugate .
The molecule CC(C)C[C@@H](C(=O)[O-])NC(=O)[C@H](CC1=CN=CN1)[NH3+] is a dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of His-Leu. Major species at pH 7.3. It is a tautomer of a His-Leu.
The molecule CCC[C@@H](C(=O)OCC)N[C@@H](C)C(=O)N1[C@H]2CCCC[C@H]2C[C@H]1C(=O)O.C(C[C@@H](C(=O)O)N)CN=C(N)N is an organoammonium salt obtained by combining perindopril with one molar equivalent of L-arginine. It has a role as an EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor and an antihypertensive agent. It contains a L-argininium(1+) and a perindopril(1-).
The molecule 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)F)C 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)F)C is N-[(4R,7R,8S)-5-[(3-fluorophenyl)methyl]-8-methoxy-4,7,10-trimethyl-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 C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC C(\CCCCCCC(C(=O)[O-])O)=C\CCCCCCCC is A 2-hydroxyoctadecenoate resulting from the deprotonation of the carboxy group of 2-hydroxyoleic acid; major species at pH 7.3. It is also related to or classified as 2-hydroxyoctadecenoate  .
The molecule C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)O is A 13-HODE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(R)-HODE(1-) . It is also related to or classified as 13-HODE  .
The molecule CC1=C(C=CC2=C1C=C(C#N)N2)CN3CCC(CC3)NC4=C5C=C(CC(F)(F)F)SC5=NC=N4 CC1=C(C=CC2=C1C=C(C#N)N2)CN3CCC(CC3)NC4=C5C=C(CC(F)(F)F)SC5=NC=N4 is MI-463. It has the role of inhibitor . It is also related to or classified as organic molecular entity .
The molecule CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H](C[C@H]([C@]34CO4)O2)OC(=O)C)C)C is a tetracyclic spiroepoxide which acts as an antifungal and protein synthesis inhibitor. It has a role as an antifungal agent, a protein synthesis inhibitor and an antineoplastic agent. It is an epoxide and an organic heterotetracyclic compound.
The molecule C(CCC(=O)N)CC(CCS)S is a dithiol and a monocarboxylic acid amide. It has a role as a human metabolite, a cofactor, a Saccharomyces cerevisiae metabolite and a mouse metabolite.
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(O)=C(C(O)=C2)C(=O)CCC3=CC=C(O)C=C3)CO is an aryl beta-D-glucoside that is phloretin attached to a beta-D-glucopyranosyl residue at position 4' via a glycosidic linkage. It is isolated from the leaves of the Chinese sweet tea Lithocarpus polystachyus and exhibits significant anti-hyperglycemic, anti-oxidative and anti-inflammatory properties. It has the role of antioxidant . It has the role of sweetening agent . It has the role of anti-inflammatory agent . It has the role of plant metabolite . Its functional parent is phloretin . It is also related to or classified as aryl beta-D-glucoside , monosaccharide derivative , dihydrochalcones .
The molecule [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO [C@H]([C@@H](/C=C/CCCCCCCCCCCCC)O)(NC(=O)CCCCCCCCCCCCCCC)CO[C@@H]1O[C@@H]([C@@H](O[C@H]2[C@@H]([C@@H](O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)NC(C)=O)[C@H]([C@@H](CO)O2)O)O)[C@@H]([C@H]1O)O)CO is N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosyl-(1<->1')-ceramide(d18:1(4E)/16:0). It is also related to or classified as N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl-(1->4)-beta-D-glucosylceramide(d18:1(4E))  . It is also related to or classified as organic molecular entity .
The molecule C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-] C(CCCCCCC\C=C/C=C/[C@@H](CCCCC)O)(=O)[O-] is A 13-HODE(1-) that is the conjugate base of 13(R)-HODE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HODE(1-)  . It is also related to or classified as organic molecular entity .
The molecule CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F CC=CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)CC4=CC=C(C=C4)F is LSM-39126. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO [H][C@@]1(O[C@](O)(C[C@@H](O[C@@]2(C[C@@H](O[C@@]3(C[C@@H](O)[C@@H](O)[C@]([H])(O3)[C@H](O)CO)C(O)=O)[C@@H](O)[C@]([H])(O2)[C@H](O)CO)C(O)=O)[C@H]1O)C(O)=O)[C@H](O)CO is A trisaccharide consisting of three 3-deoxy-D-manno-oct-2-ulose residues in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as amino trisaccharide .
The molecule COC1=CN=C2C=CC(=O)N3C2=C1C4=CC=CC=C43 is an indole alkaloid that is the 1-methoxy derivative of canthinone. Isolated from Ailanthus altissima and Leitneria floridana, it exhibits anti-HIV activity. It has a role as a metabolite and an anti-HIV agent. It is an indole alkaloid, an organic heterotetracyclic compound and an aromatic ether. It derives from a canthin-6-one.
The molecule C[C@H]1CC[C@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@@H]6[C@@]5(CC[C@@H](C6)O)C)C)C)NC1 is a 3beta-hydroxy steroid resulting from the substitution of the 3beta-hydrogen of tomatidane by a hydroxy group. It is an azaspiro compound, an oxaspiro compound and a 3beta-hydroxy steroid. It derives from a hydride of a tomatidane.
The molecule C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](C)O[C@@H](O[C@H]3[C@H](O)[C@@H](CO)O[C@@H](O)[C@@H]3NC(C)=O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O is an aminotrisaccharide consisting of two rhamnose residues and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as glucosamine oligosaccharide , amino trisaccharide .
The molecule O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO O(C1OC=C(C2C1C(O)(CC2)C)C(OC)=O)C3OC(C(O)C(O)C3O)CO is 5-Chloro-2-(4-(2-(2-hydroxyethoxy)ethyl)piperazin-1-yl)-N-(6-(3-methoxybenzamido)pyridin-3-yl)isonicotinamide. It is also related to or classified as glycoside  . It is also related to or classified as iridoid monoterpenoid .
The molecule C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O C(CCCCCCCCC)CCCCCCCC(OP(OC[C@H]1O[C@@H](N2C=3N=CN=C(N)C3N=C2)[C@@H]([C@@H]1O)O)(=O)[O-])=O is octadecanoyl-AMP(1-). It is also related to or classified as saturated fatty acyl-AMP(1-)  . It is also related to or classified as long-chain fatty acyl-AMP(1-)  .
The molecule O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)O is A 13-HETE in which the stereocentre at position 13 has S-configuration. It is a conjugate acid of 13(S)-HETE(1-) . It is also related to or classified as 13-HETE  .
The molecule CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 CC1=C(SCCO1)C(=O)NC1=CC=CC=C1 is an anilide obtained by formal condensation of the amino group of aniline with the carboxy group of 2-methyl-5,6-dihydro-1,4-oxathiine-3-carboxylic acid. A fungicide for control of bunts and smuts that is normally used as a seed treatment. It has the role of EC 1.3.5.1 [succinate dehydrogenase (quinone)] inhibitor . It has the role of antifungal agrochemical . It is also related to or classified as anilide  . It is also related to or classified as secondary carboxamide  .   It is also related to or classified as enamide  . It is also related to or classified as oxacycle , organosulfur heterocyclic compound , anilide fungicide .
The molecule O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H] O[C@H]1[C@]2([C@]3([C@@]([C@](CC3)([C@@H](CCC(=O)NC(CCC(O)=O)C(O)=O)C)[H])(CC[C@@]2([C@@]4([C@](C1)(C[C@H](O)CC4)[H])C)[H])C)[H])[H] is Glutamate conjugated chenodeoxycholic acid. It is also related to or classified as bile acid glycine conjugate .
The molecule [O-]I=O is a monovalent inorganic anion obtained by deprotonation of iodous acid. It is an iodine oxoanion and a monovalent inorganic anion. It is a conjugate base of an iodous acid.
The molecule C1=CC2=C(C=C1O)NC=C2C(=O)OC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 6-hydroxyindole-3-carboxylic acid with the anomeric hydroxy group of D-glucose. It has a role as a metabolite. It is an indolyl carbohydrate, an O-acyl carbohydrate and a D-glucoside. It derives from an indole-3-carboxylic acid.
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)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)C(=O)NC3=CC=C(C=C3)OC is 1-[[(3R,9R,10R)-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]-3-(4-methoxyphenyl)-1-methylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O=C/C(=C/C=C(/C([O-])=O)\O)/C O=C/C(=C/C=C(/C([O-])=O)\O)/C is A 6-oxo monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (2Z,4E)-2-hydroxy-5-methyl-6-oxohexa-2,4-dienoic acid. The major species at pH 7.3. It is also related to or classified as 6-oxo monocarboxylic acid anion .
The molecule O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-] O=C(CCC/C=C\C/C=C\C/C=C\[C@H](/C=C\CCCCC)O)[O-] is A 13-HETE anion that is the conjugate base of 13(S)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 13-HETE(1-)  .
The molecule C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O C[C@@H]1O[C@@H](O)[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O[C@@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O)[C@H]1O is A pentasaccharide consisting of four rhamnose residues (one at the reducing end) and one N-acetylglucosamine residue in a linear sequence, joined via alpha-linkages. It has the role of epitope . It is also related to or classified as amino pentasaccharide .
The molecule CN1CCN(CC1)C2CCN(CC2)C=3C=CC(=C(C3)OC)NC4=NC=C(/C(=N/C5=CC=CC=C5P(C)(C)=O)/N4)Cl CN1CCN(CC1)C2CCN(CC2)C=3C=CC(=C(C3)OC)NC4=NC=C(/C(=N/C5=CC=CC=C5P(C)(C)=O)/N4)Cl is brigatinib. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It is also related to or classified as organic molecular entity .
The molecule CC(C(C1CNC2=C(N1)C(=O)NC(=N2)N)O)O is a tetrahydropterin, a member of biopterins and a diol. It has a role as a prosthetic group, a coenzyme, a nutraceutical and a human metabolite.
The molecule C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]([C@@H](CO)O)[C@@H]([C@H](CO)O)O)O)O)O)O is a disaccharide consisting of beta-D-galactopyranose and D-glucitol joined by a 1->4 glycosidic bond. It is used as a laxative, as an excipient, and as replacement bulk sweetener in some low-calorie foods. It has a role as a laxative, an excipient and a cathartic.
The molecule CC(=C)[C@@H](CCC(C)=O)CC([O-])=O CC(=C)[C@@H](CCC(C)=O)CC([O-])=O is an optically active form of 3-isopropenyl-6-oxoheptanoate having (3S)-configuration. Its functional parent is (4S,7R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . Its functional parent is (4R,7S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one . It is also related to or classified as 3-isopropenyl-6-oxoheptanoate  .
The molecule CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1 CS(=O)(=O)NC1=CC([C@@H](O)CN)=C(F)C=C1 is A sulfonamide that is benzene substituted by (methylsulfonyl)amino, (1R)-2-amino-1-hydroxyethyl and fluoro groups at positions 1, 3 and 4, respectively. It is a selective agonist of alpha1A adrenoreceptor. It has the role of alpha-adrenergic agonist .  It is also related to or classified as sulfonamide  . It is also related to or classified as secondary alcohol  .  It is also related to or classified as monofluorobenzenes  . It is also related to or classified as ethanolamines , primary amino compound .
The molecule COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1 COC(=O)NCC1=CC(=CC=C1Cl)C(C)=NOCC1=NC(C)=CC=C1 is A member of the class of methylpyridines that is (6-methylpyridin-2-yl)methanol in which the hydroxy group is substituted by a [1-(4-chloro-3-{[(methoxycarbonyl)amino]methyl}phenyl)ethylidene]amino group.   It is also related to or classified as oxime O-ether  . It is also related to or classified as carbamate ester , methylpyridines , monochlorobenzenes .