anonymous041/ChEBI-Augmented huggingface dataset:
The molecule COC1=CC(=C(C=C1)[C@@H]2COC3=CC(=O)C=CC3=C2)O is a chromenone that is 2,3-dihydro-7H-chromen-7-one substituted at position 3 by a 2-hydroxy-4-methoxyphenyl group. A reactive intermediate in the biosynthesis of medicarpin. It is a chromenone, a member of phenols and an aromatic ether.
The molecule N([C@H](C(=O)N[C@H](C(=O)[O-])C)C)C(=O)[C@@H](NC(=O)C)C N([C@H](C(=O)N[C@H](C(=O)[O-])C)C)C(=O)[C@@H](NC(=O)C)C is A peptide anion obtained by deprotonation of the carboxy group of N-acetyl-L-alanyl-L-alanyl-L-alanine; major species at pH 7.3. It is also related to or classified as peptide anion .
The molecule O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C O=C(N1[C@]2([C@]([C@@H](C[C@H]3N=C4C([C@@]5(C[C@@]6([C@@](C[C@H](C[C@@]6(N(C5)C)[H])C)(C4)[H])[H])[H])CC3)C[C@@H](C2)C)(CCC1)[H])[H])C is 1-[(4As,5R,7S,8aR)-5-[[(1S,5S,9S,11R,13S,17R)-11,14-dimethyl-6,14-diazatetracyclo[7.6.2.02,7.013,17]heptadec-6-en-5-yl]methyl]-7-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]ethanone. It is also related to or classified as organic heterobicyclic compound , organonitrogen heterocyclic compound .
The molecule C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O C=1C=C(C=CC1C2=C(C(C3=C(C=C(C=C3O2)OC4C(C(C(C(COC(C5=CC(=C(C(=C5)O)O)O)=O)O4)O)O)O)O)=O)O)O is Kaempferol 7-(6''-galloylglucoside). It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule CCCC[N+]1=C(C2=C(C=C1)C3=CC=CC=C3N2CC4=CC=CC=C4)C5=CC=CC=C5Cl.[Br-] is an organic bromide salt having 9-benzyl-2-butyl-1-(2-chlorophenyl)-9H-beta-carbolin-2-ium as the counterion It has a role as an antineoplastic agent and an EC 2.7.11.22 (cyclin-dependent kinase) inhibitor. It contains a DH334(1+).
The molecule COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O COC(C)C(=O)N[C@H]1[C@H](C)OC(O[C@H]2[C@@H](O)[C@@H](C)OC(O)[C@@H]2O)[C@H](OC)[C@]1(C)O is an amino disaccharide consisting of N-(2-methoxypropionyl)kansosamine linked via a glycosidic bond (of unspecified configuration) to O-3 of L-fucose. It is also related to or classified as amino disaccharide .
The molecule C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO C[C@H]1O[C@H](O)[C@@H](O[C@H]2O[C@H](C)[C@@H](NC(=O)[C@H](O)CCO)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H]1NC(=O)[C@H](O)CCO is an amino disaccharide consisting of two 4-amino-4,6-dideoxy-D-mannose residues joined by an alpha-(1->2)-linkage. It is also related to or classified as amino disaccharide .
The molecule CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC CCCCC\C=C/C=C/C(=O)OCC=C=CCCCC(=O)OCC(COC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC)OC(=O)CCCCCCC\C=C/C\C=C/C\C=C/CC is 1,2-Di-(9Z,12Z,15Z-octadecatrienoyl)-3-(8-(2E,4Z-decadienoyloxy)-5,6-octadienoyl)-sn-glycerol. It is also related to or classified as triglyceride  . It is also related to or classified as allenes  .
The molecule C[N+](C)(C)CCCC[C@@H](C(=O)[O-])[NH3+] is a zwitterionic form of N(6),N(6),N(6)-trimethyl-L-lysinium cation arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3 It is a tautomer of a N(6),N(6),N(6)-trimethyl-L-lysine.
The molecule C[C@H](CCCS(=O)(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C is a synthetic cholanoid that is a sulfonic acid analogue of chenodeoxycholic acid. It is an alkanesulfonic acid, a cholanoid, a 3alpha-hydroxy steroid and a 7alpha-hydroxy steroid. It is a conjugate acid of a 3alpha,7alpha-dihydroxy-5beta-cholane-24-sulfonate.
The molecule O=C(O)C(N)CC=1C=CC=C(C1)C O=C(O)C(N)CC=1C=CC=C(C1)C is the L-enantiomer of 3-methylphenylalanine. It is also related to or classified as 3-methylphenylalanine  . It is also related to or classified as L-phenylalanine derivative .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@@H](C)CO)C)CN(C)CC3=CC=NC=C3 is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2S)-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]butanamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO C1(=C(C(=C(C2=C1OC(=CC2=O)C3=CC=C(C=C3)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO)O)C5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO)O)C6O[C@@H]([C@H]([C@@H]6O)O)CO is Apigenin-6-C-glucosyl-8-C-arabinoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F C1CC=C(C1)C2=CC=C(C=C2)[C@H]3[C@@H]4CN(CC(=O)N4[C@@H]3CO)S(=O)(=O)C5=CC=CC(=C5)F is (6R,7S,8S)-7-[4-(1-cyclopentenyl)phenyl]-4-(3-fluorophenyl)sulfonyl-8-(hydroxymethyl)-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes , ring assembly , azetidines .
The molecule O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 O[N+]([O-])=O.Clc1ccc(CC[C@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 is the nitric acid salt of (R)-butoconazole. It is also related to or classified as butoconazole nitrate  .
The molecule C1CCC2=C(C1)C(=C(S2)NC(=O)C3=CC=CC=C3F)C#N is a member of the class of benzamides obtained by formal condensation of the carboxy group of 2-fluorobenzoic acid with the amino group of 2-amino-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is a member of benzamides, a member of monofluorobenzenes, a nitrile and a member of 1-benzothiophenes.
The molecule CC(C)(CO)[C@H](C(=O)NCCC(=O)N[C@@H](CS)C(=O)[O-])O is conjugate base of N-[(R)-pantothenoyl]-L-cysteine. It has a role as a human metabolite. It is a conjugate base of a N-[(R)-pantothenoyl]-L-cysteine.
The molecule CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C CCCN1C[C@@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NC(=O)C3=CC(=CC=C3)F)OC[C@@H]1C)C)OC)C is 3-fluoro-N-[(4S,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-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 CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O CC(O)(CBr)CCOP(O)(=O)OP(O)(O)=O is an alkyl diphosphate having bromohydrin as the alkyl group. It has the role of phosphoantigen . It is also related to or classified as organobromine compound  . It is also related to or classified as alkyl diphosphate .
The molecule OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N OC1(O)[C@]23N(CC1)C(=[N+]([O-])[C@H]([C@@]3(N=C(N2)N)[H])COC(=O)N)N is [(3As,4R,10aS)-2,6-diamino-10,10-dihydroxy-5-oxido-3a,4,8,9-tetrahydro-1H-pyrrolo[1,2-c]purin-5-ium-4-yl]methyl carbamate. It has the role of marine metabolite . It is also related to or classified as organic heterotricyclic compound .
The molecule CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCC(C(=O)O)O is an ultra-long-chain fatty acid that is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid substituted at position 2 by a hydroxy group. It is a 2-hydroxy fatty acid, a hydroxy polyunsaturated fatty acid and an ultra-long-chain fatty acid. It derives from a (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of a (13Z,16Z,19Z,22Z)-2-hydroxyoctacosatetraenoate.
The molecule C[C@H]([C@@H](C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)NC(=O)[C@H](CCC(=O)O)N)O is a tetrapeptide composed of L-glutamic acid, two L-threonine units and L-tyrosine joined in sequence by peptide linkages. It has a role as a metabolite. It derives from a L-glutamic acid, a L-threonine and a L-tyrosine.
The molecule O=C(C)C.O=C(C)C.O=C(C)C.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2 O=C(C)C.O=C(C)C.O=C(C)C.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2.OC=1C2=CC(OC)=C(C1CC=C)CC=3C=C(OC)C(=CC3OC)CC=4C=C(OC)C(=CC4OC)CC5=CC(OC)=C(C=C5OC)CC6=CC(OC)=C(C=C6OC)C2 is pillar[5]arene. It has the role of genotoxin . It is also related to or classified as organic molecular entity .
The molecule C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CNC is 4,4,4-trifluoro-N-[(3S,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-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 CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12 CCCCN(CCCC)CC(O)c1cc(Cl)cc2\C(=C/c3ccc(Cl)cc3)c3cc(Cl)ccc3-c12 is A member of the class of fluorenes that is 9-(p-chlorobenzylidene)-9H-fluorene which is substitutec by chlorine at positions 2 and 7, and by a 2-(dibutylamino)-1-hydroxyethyl group at position 4. An antimalarial drug used in combination with artemether for the treatment of multi-drug resistant strains of falciparum malaria. It has the role of antimalarial .  It is also related to or classified as tertiary amine  . It is also related to or classified as secondary alcohol  . It is also related to or classified as fluorenes , monochlorobenzenes .
The molecule C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(4R,7S,8R)-5-acetyl-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-fluorobenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule N#CC1=CC=CC(=C1)C2=CNC3=NC=NC(=C32)N4CCOCC4 N#CC1=CC=CC(=C1)C2=CNC3=NC=NC(=C32)N4CCOCC4 is PF-06447475. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O C1=CC(=CC=C1/C=C(\C)/C=C(\C)/C=C(\C)/C=C(\C)/CCC2=C(C(C(=C(O2)O)C)=O)C)[N+]([O-])=O is A polyketide that is deoxyspectinabilin in which the methoxy group at position 2 of the pyranone moiety has been replaced by a hydroxy group. Its functional parent is deoxyspectinabilin . It is a conjugate acid of demethyldeoxyspectinabilin(1-) .  It is also related to or classified as polyketide  . It is also related to or classified as enol  . It is also related to or classified as 4-pyranones , C-nitro compound .
The molecule [C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O [C@@]1(OC=2C=C(O)C=C(O)C2C[C@H]1O)([H])C3=CC(=O)C(=C4C(=C3)C([C@]5(OC=6C=C(O)C=C(O)C6C[C@H]5O)[H])=CC(O)=C4O)O is A biflavonoid that is 3,4,5-trihydroxybenzocyclohepten-6-one which is substituted at positions 1 and 8 by (2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl groups. It is the main red pigment in black tea. It has the role of antioxidant . It has the role of antibacterial agent . It has the role of chelator . It has the role of radiation protective agent . It has the role of plant metabolite . It is also related to or classified as polyphenol , biflavonoid .
The molecule Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1 Oc1ccc(C(=O)CC(=O)c2ccc([O-])cc2)c(O)c1 is A phenolate anion obtained by deprotonation of the 4'-hydroxy group of licodione. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as phenolate anion .
The molecule CC1=C(C(=C(C(=C1O)C(=O)/C=C/C2=CC=CC=C2)OC)C)O is a member of the class of chalcones that is trans-chalcone substituted by hydroxy groups at positions 2' and 4', a methoxy group at position 6' and methyl groups at positions 3' and 5'. Isolated from the buds of Cleistocalyx operculatus, it has been shown to exhibit inhibitory effects on the viral neuraminidases from two influenza viral strains, H1N1 and H9N2. It has a role as a plant metabolite and an EC 3.2.1.18 (exo-alpha-sialidase) inhibitor. It is a member of chalcones, a monomethoxybenzene and a member of resorcinols. It derives from a trans-chalcone.
The molecule CCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)O is a 1-O-acyl-sn-glycero-3-phosphocholine in which the 1-acyl group is (9Z)-hexadecenoyl (palmitoleoyl). It has a role as a mouse metabolite and a human metabolite. It is a lysophosphatidylcholine 16:1, a 1-O-acyl-sn-glycero-3-phosphocholine and a [(9Z)-hexadecenoyl]-sn-glycero-3-phosphocholine. It derives from a palmitoleic acid.
The molecule O=C1OC(=CC2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C O=C1OC(=CC2=C1C(=O)[C@@H]3[C@H]([C@]4(O)CC(=O)C(C([C@]4([C@H]([C@]3(O2)C)O)O)=O)(C)C)C)C is Aspertetranone B. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H] O1[C@@]2([C@]([C@]3([C@@]([C@@]4([C@@](CC3)(CC5=C4NC=6C5=CC=CC6)[H])C)(CC2)C)[H])(CC[C@]1(C(O)(C)C)[H])C)[H] is Paspaline. It is also related to or classified as organic heterotricyclic compound , organooxygen compound .
The molecule C(C(=CC(=O)[O-])C)CC=C(C)C C(C(=CC(=O)[O-])C)CC=C(C)C is major species at pH 7.3. It is also related to or classified as monoterpenoid , methyl-branched fatty acid , polyunsaturated fatty acid anion , alpha,beta-unsaturated monocarboxylic acid .
The molecule O=C=NC1CCCCC1 O=C=NC1CCCCC1 is an isocyanate comprising a cyclohexane core with a single isocyanato substituent. It has the role of allergen . It is also related to or classified as isocyanates .
The molecule C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CNC is N-[(3R,9R,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 O[N+]([O-])=O.Clc1ccc(CC[C@@H](Cn2ccnc2)Sc2c(Cl)cccc2Cl)cc1 is the nitric acid salt of (S)-butoconazole. It is also related to or classified as butoconazole nitrate  .
The molecule FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12 FC1=CC2=C3N(CCN(C2)C(=O)N2CCCCC2)C=C(C3=C1)C1=C(C(=O)NC1=O)C1=CN=C2C=CC=CN12 is A member of the class of diazepinoindoles that is 1,2,3,4-tetrahydro[1,4]diazepino[6,7,1-hi]indole substituted by piperidin-1-ylcarbonyl, 4-(imidazo[1,2-a]pyridin-3-yl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl and fluoro groups at position 2, 7 and 9, respectively. It is a potent ATP-competitive inhibitor of glycogen synthase kinase-3 (GSK-3) with IC50 values of 1.5 nM and 0.9 nM for GSK-3alpha and GSK-3beta. The drug is in clinical development for the treatment of advanced/metastatic cancer. It has the role of Wnt signalling activator . It has the role of antineoplastic agent . It has the role of apoptosis inducer . It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor .      It is also related to or classified as monofluorobenzenes  . It is also related to or classified as diazepinoindole , imidazopyridine , ureas , piperidinecarboxamide , maleimides .
The molecule C1=CC=C2C(=C1)C(=CN2)C[C@H](C(=O)O)N is the D-enantiomer of tryptophan. It has a role as a bacterial metabolite. It is a tryptophan and a D-alpha-amino acid. It is a conjugate base of a D-tryptophanium. It is a conjugate acid of a D-tryptophanate. It is an enantiomer of a L-tryptophan. It is a tautomer of a D-tryptophan zwitterion.
The molecule CC(C(=O)[C@H]1CNC2=C(N1)C(=O)NC(=N2)N)O is a 6-lactoyl-5,6,7,8-tetrahydropterin in which the stereocentre at position 6 has R-configuration. It is a 6-lactoyl-5,6,7,8-tetrahydropterin and a secondary alpha-hydroxy ketone.
The molecule 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)CC4=CC=NC=C4 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)CC4=CC=NC=C4 is N-[(3R,9R,10S)-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]-2-thiophenesulfonamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC CN1C[C@H]2[C@H](CC[C@H](O2)CCOC3=C(C=C(C=C3)C#N)C(=O)N(C[C@@H](CC1=O)C4=CC=CC=C4)C)OC is LSM-39168. 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)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@@H](C)CO)C)CN(C)C(=O)C3CCCCC3 is N-[[(3S,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-16-[[oxo-(propan-2-ylamino)methyl]amino]-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylcyclohexanecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](C=O)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] is A 3beta-sterol that is (24Z)-stigmasta-7,24(28)-diene which is substituted at the  3beta and 4alpha positions by hydroxy and formyl groups, respectively. Its functional parent is 4alpha-formyl-ergosta-7,24(28)-dien-3beta-ol . Its functional parent is 4alpha-hydroxymethyl-stigmasta-7,24(24(1))-dien-3beta-ol . It is also related to or classified as Delta(7)-sterol  . It is also related to or classified as 4alpha-formyl steroid  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .
The molecule [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21 [H][C@]12CC[C@@]3(C)[C@@]([H])(CC[C@@]3(O)C#C)[C@]1([H])CCc1cc(O)ccc21 is A 3-hydroxy steroid that is estradiol substituted by a ethynyl group at position 17. It is a  xenoestrogen synthesized from estradiol and has been shown to exhibit high estrogenic potency on oral administration. It has the role of xenoestrogen . Its functional parent is 17beta-estradiol . Its functional parent is estradiol .   It is also related to or classified as terminal acetylenic compound  . It is also related to or classified as 3-hydroxy steroid , 17-hydroxy steroid .
The molecule CN1CCN(CC1)C=2C=CC(=C(C2)/C(=N/C=3C=CC=NC3)/O)OCC4=CC=CC=C4 CN1CCN(CC1)C=2C=CC(=C(C2)/C(=N/C=3C=CC=NC3)/O)OCC4=CC=CC=C4 is BMPPB-32. It has the role of EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor . It is also related to or classified as organic molecular entity .
The molecule C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC[C@@]4(C3=CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)C)O is a pentacyclic triterpenoid isolated from Maprounea africana and has been shown to exhibit inhibitory activity against HIV-1 reverse transcriptase. It has a role as a HIV-1 reverse transcriptase inhibitor and a plant metabolite. It is a pentacyclic triterpenoid and a hydroxy monocarboxylic acid.
The molecule CN1CCC2=CC(=C(C3=C2[C@H]1CC34C=CC(=O)C=C4)OC)OC is an isoquinoline alkaloid isolated from Berberis coletioides. It has a role as a plant metabolite. It is an isoquinoline alkaloid, a member of isoquinolines, an aromatic ether, a cyclic ketone and an organic heterotetracyclic compound.
The molecule C[C@@H]1CCCOC2=C(C=NN2C)C2=CC(=CC(C)=N2)C(=O)\N=C2/NC3=C(C=C(CN4CCN(C)CC4)C=C3)N2C1 C[C@@H]1CCCOC2=C(C=NN2C)C2=CC(=CC(C)=N2)C(=O)\N=C2/NC3=C(C=C(CN4CCN(C)CC4)C=C3)N2C1 is A macrocycle with formula C30H38N8O2. It is a potent inhibitor of triple mutant EGFR(del19 T790M C797S) variant and shows efficacy for regressing tumor xenografts in vivo. It has the role of antineoplastic agent . It has the role of epidermal growth factor receptor antagonist .   It is also related to or classified as ether  .   It is also related to or classified as macrocycle  . It is also related to or classified as indoles , pyridinecarboxamide , pyrazoles , N-methylpiperazine .
The molecule C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is N-[(5R,6S,9R)-8-acetyl-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-methoxybenzamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] C1[C@@]([C@@]2([C@@](C1)(C3=CC[C@@]4([H])[C@H](CO)[C@@H](O)CC[C@]4(C)[C@]3(CC2)[H])[H])C)([C@H](C)CC/C(=C/C)/C(C)C)[H] is A 3beta-sterol that is 5alpha-stigmasta-7,24(28)-dien-3beta-ol which is substituted at the 4alpha position by a hydroxymethyl group and in which the 24(28) double bond has Z configuration. Its functional parent is (Z)-24-ethylidenelophenol . It is also related to or classified as Delta(7)-sterol  .  It is also related to or classified as 3beta-sterol  . It is also related to or classified as phytosterols .
The molecule C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC(C)C is N-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-[oxo-(propan-2-ylamino)methyl]amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule [C@@H](N)(C[NH3+])C(=O)[O-] [C@@H](N)(C[NH3+])C(=O)[O-] is the zwitterion resulting from the transfer of a proton from the carboxy group to the beta-amino group of 3-amino-D-alanine. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is also related to or classified as amino-acid zwitterion .
The molecule C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3CCCCC3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C is 1-[(4S,7R,8R)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-cyclohexylurea. It is also related to or classified as lactam  . It is also related to or classified as azamacrocycle .
The molecule C(CC(CC(=O)[O-])(C(=O)O)O)C(=O)[O-].[NH2-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe].[Fe] is p-cluster from Mo-independent nitrogenases, deprotonated to pH 7.3. Unfortunately, there are no structures available, and one of the O ligands of Fe has actually not been confirmed (hence the X in the name) It has a role as a cofactor.
The molecule CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H]([C@@H](CCCCCCCCCCCCCCCC)O)O is a ceramide that is the N-tetracosanoyl derivative of 4-hydroxyeicosasphinganine. It is a C20 phytoceramide and a N-(very-long-chain fatty acyl)-sphingoid base.
The molecule CC(=O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C is a tetracyclic triterpenoid found in Dysoxylum lenticellatum. It has a role as a metabolite and a plant metabolite. It is a methyl ketone, a tetracyclic triterpenoid and a cyclic terpene ketone.