anonymous041/ChEBI-Augmented huggingface dataset:
The molecule Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN Cc1[nH]c(\C=C2/C(=O)Nc3ccc(F)cc23)c(C)c1C(=O)NCCCN is an analogue of sunitinib in which the 2-(diethylamino)ethyl amide group is replaced by 3-aminopropyl. Its functional parent is sunitinib .  It is also related to or classified as monocarboxylic acid amide  . It is also related to or classified as organofluorine compound  . It is also related to or classified as pyrroles , oxindoles .
The molecule CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC CCCCNc1ccc(cc1)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOC is the ester obtained by formal condensation of 4-butylaminobenzoic acid with nonaethylene glycol monomethyl ether. Structurally related to procaine and benzocaine, it has an anaesthetic effect on the stretch sensors in the lungs, and is used as a non-narcotic cough suppressant. It has the role of anaesthetic . It has the role of antitussive . Its functional parent is 4-(butylamino)benzoic acid . Its functional parent is nonaethylene glycol monomethyl ether . It is also related to or classified as benzoate ester , substituted aniline , secondary amino compound .
The molecule O=C1C2=C(O)C3=C(CC(O)(C)CC3O)C=C2C(=O)C=4C1=C(O)C=C(OC)C4 O=C1C2=C(O)C3=C(CC(O)(C)CC3O)C=C2C(=O)C=4C1=C(O)C=C(OC)C4 is 8-demethoxy-10-deoxysteffimycinone. It is also related to or classified as quinone  . It is also related to or classified as tetracenes .
The molecule N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O N[C@@H](Cc1cc(Cl)c(O)c(Cl)c1)C(O)=O is A chloroamino acid that is L-tyrosine carrying chloro- substituents at positions C-3 and C-5 of the benzyl group.  It is also related to or classified as dichlorobenzene  . It is also related to or classified as chloroamino acid , dihalogenated L-tyrosine , non-proteinogenic L-alpha-amino acid .
The molecule C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O C1=2C(=CC(C(C1=O)(O)C)=O)C=C(OC2)CC(C)O is an azaphilone that is 6H-2-benzopyran-6,8(7H)-dione carrying a 2-hydroxypropyl sunstyituent at position 3 as well as methyl and hydroxy substituents at position 7. It has the role of Aspergillus metabolite . It is also related to or classified as tertiary alpha-hydroxy ketone  . It is also related to or classified as polyketide  . It is also related to or classified as secondary alcohol  .     It is also related to or classified as tertiary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .
The molecule CC1=CC(=O)C2=C(C3=C(C=C(C=C3OC)OC)C(=C2O1)C4=C5C(=C(C6=C4C=C(C=C6OC)OC)O)C(=O)C=C(O5)C)O is a biaryl resulting from the formal oxidative dimerisation of two molecules of 5-hydroxy-6,8-dimethoxy-2-methyl-4H-benzo[g]chromen-4-one to form a single bond linking position 10 of each moiety (the 10Ra enantiomer). It has a role as a mycotoxin, an Aspergillus metabolite and an antifungal agent. It is a biaryl, a benzochromenone and a member of phenols.
The molecule O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C(O)=C3C(OC(=CC3=O)C4=CC=C(OC)C=C4)=CC2OC)CO is Scutellarein 7,4'-dimethyl ether 6-glucoside. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1 O=C1NC(=O)CN(C[C@H]2CN([C@H]3C(=C2)C4=C5C(C3)=CNC5=CC=C4)C)C1 is Romergoline. It is also related to or classified as organonitrogen heterocyclic compound , organic heterotetracyclic compound .
The molecule O=C1C(O)=C2[C@@](C=CC[C@]2(C(=O)O)C)(C)[C@@]3(C1=C[C@@](C=C)(CC3)C)O O=C1C(O)=C2[C@@](C=CC[C@]2(C(=O)O)C)(C)[C@@]3(C1=C[C@@](C=C)(CC3)C)O is Opened  gamma-lactone ring of libertellenone M. It is also related to or classified as phenanthrenes .
The molecule OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O OC1=CC=2C3=C(C=CC2C4=CC(O)=C(O)C=C4)C=CC=C3C1=O is 4-(3,4-Dihydroxyphenyl)-2-hydroxy-1H-phenalen-1-one. It is also related to or classified as benzenes , naphthalenes , ring assembly .
The molecule C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)[C@@H](C=C4[C@@]3(CC[C@@H](C4)O)C)O is an androstanoid that is dehydroepiandrosterone carrying an additional hydroxy substituent at the 7alpha-position. It has a role as an estrogen, an anti-inflammatory agent, an antioxidant, a rat metabolite and a human xenobiotic metabolite. It is a 17-oxo steroid, a 3beta-hydroxy-Delta(5)-steroid, an androstanoid and a 7alpha-hydroxy steroid. It derives from a dehydroepiandrosterone.
The molecule CS([O-])(=O)=O CS([O-])(=O)=O is A 1,1-diunsubstituted alkanesulfonate that is the conjugate base of methanesulfonic acid. It is also related to or classified as 1,1-diunsubstituted alkanesulfonate  .
The molecule [O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O [O-]C(CCCCCCC/C=C\CCCCCCCCO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)=O is A monocarboxylic acid anion resulting from the deprotonation of the carboxy group of (9Z)-18-hydroxyoctadec-9-enoic acid 18-O-beta-D-glucoside. It is also related to or classified as monocarboxylic acid anion  .
The molecule C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C C1CCC([C@]2([C@]1(CCC(C2)=C(C)C)C)[H])=C is A bicyclic sesquiterpene that is 1-methylidenedecahydronaphthalene carrying additional methyl and isopropylidene substituents at positions 4a and 7 respectively. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C [H][C@]12CCC(=CC1=CC[C@@]1([H])[C@@](C)(CCC[C@]21C)C([O-])=O)C(C)C is abietate. It is also related to or classified as monocarboxylic acid anion  . It is also related to or classified as abietane diterpenoid .
The molecule [K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-] [K+].C1=CC=CC2=C1C(=C(C(O2)=O)[C@@H](CC(C)=O)C3=CC=CC=C3)[O-] is an organic potassium salt having 2-oxo-3-[(1S)-3-oxo-1-phenylbutyl]-2H-1-benzopyran-4-olate as the counterion (the racemate is warfarin potassium, an anticoagulant drug and rodenticide). It is also related to or classified as organic potassium salt .
The molecule [H]C12CC3(N(CC(NC)C3)C(CC4=CC=C(OC)C=C4)C1O)CCC2OP(=O)([O-])[O-] [H]C12CC3(N(CC(NC)C3)C(CC4=CC=C(OC)C=C4)C1O)CCC2OP(=O)([O-])[O-] is an organophosphate oxoanion obtained by deprotonation of the phosphate OH groups of (-)-FR901483; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion .
The molecule C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl C1(CC(NC(N)=N)=O)=C(C=CC=C1Cl)Cl.Cl is Guanfacine hydrochloride. It has the role of geroprotector . It is also related to or classified as acetamides .
The molecule CCCCNc1ccc(cc1)C(O)=O CCCCNc1ccc(cc1)C(O)=O is 4-Aminobenzoic acid in which one of the hydrogens attached to the nitrogen is substituted by a butyl group. It is also related to or classified as aromatic amino acid .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-13-hydroxytridec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-13-hydroxytridec-2-enoic acid . It is a conjugate acid of oscr#21(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(NC2)C(O)=O is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-7-methyl-6,8-dioxo-2,6,7,8-tetrahydroisoquinoline-3-carboxylic acid. It has the role of Aspergillus metabolite .  It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as isoquinolines , dioxo monocarboxylic acid , cyclic ketone , azaphilone , beta-diketone .
The molecule C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-] C1=CC(=CC2=C1C(C(=CO2)C3=CC=C(C(=C3)O)O)=O)[O-] is major species at pH 7.3. It is also related to or classified as flavonoid oxoanion .
The molecule [H][Sn][H] [H][Sn][H] is dihydridotin. It is also related to or classified as mononuclear parent hydride , tin hydride .
The molecule CC1=C2CC3=C(C=CC(=C3)C(=O)O[C@@H](CC[C@]([C@@H](CC[C@@]2([C@H](CC1)Br)C)Br)(C)O)C(C)(C)Br)O is a diterpenoid that is a macrolide isolated from the Fijian red alga Callophycus serratus. It has been found to exhibit moderate cytotoxicity against several human tumour cell lines via specific apotopic cell death. It also displays anti-HIV, antibacterial, antifungal and antimalarial activity. It has a role as a metabolite, an antineoplastic agent, an antibacterial agent, an antifungal agent, an antimalarial and an anti-HIV agent. It is a member of phenols, an organobromine compound, a tertiary alcohol, a diterpenoid and a macrolide.
The molecule O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC O=C(N[C@@H](C)C([O-])=O)CCCCCCC/C=C\CCCCCCCC is an N-acyl-L-alpha-amino acid anion that is the conjugate base of N-oleoyl-L-alanine, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as N-(fatty acyl)-L-alaninate(1-)  . It is also related to or classified as N-(fatty acyl)-L-alpha-amino acid anion  . It is also related to or classified as N-acyl-L-alpha-amino acid anion  .
The molecule [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(C)=O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(C)=O)O)O)O)=O is also published in: https://doi.org/10.1007/BF02898308, Asmer, et al. (1988) Microbial production, structure elucidation, and bioconversion of sophorose lipids. JAOCS, 65: 1460-1466. It is also related to or classified as sophorolipid .
The molecule [C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C [C@@]12([C@@]([C@@](CC1)(/C(=C\CC=C(C)C)/C)[H])(CCC(=CC2)C)[H])C is A bicyclic diterpene that is 1,2,3,3a,4,5,8,8a-octahydroazulene carrying two methyl substituents at positions 6 and 8a as well as a 6-methylhepta-2,5-dien-2-yl at position 3. The relative stereochemistry has been assigned tentatively. It has the role of plant metabolite . It is also related to or classified as diterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule [H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C [H][C@@]12[C@H](CCN1CC=C2COC(=O)[C@](O)([C@H](C)O)C(C)(C)O)OC(=O)C(\C)=C/C is an azabicycloalkane compound having angelyloxy and echimidinyloxymethyl substituents attached to the ring system. Its functional parent is isocrotonic acid . Its functional parent is angelic acid . It is also related to or classified as 2-methylbut-2-enoic acid  .  It is also related to or classified as diester  . It is also related to or classified as azabicycloalkane .
The molecule [H][C@@]12C[C@]3(C[C@@H](CN3[C@@H](CC3=CC=C(OC)C=C3)[C@H]1O)NC)CC[C@@H]2OP(O)(O)=O [H][C@@]12C[C@]3(C[C@@H](CN3[C@@H](CC3=CC=C(OC)C=C3)[C@H]1O)NC)CC[C@@H]2OP(O)(O)=O is an organic heterotricyclic compound that is 2-(methylamino)octahydro-1H-7,10a-methanopyrrolo[1,2-a]azocin-6-ol substituted by 4-methoxybenzyl and phosphonooxy groups at positions 5 and 8, respectively (the 2S,5S,6S,7R,8S,10aS-stereoisomer). It is an immunosuppressant isolated from the fermentation broth of Cladobotryum sp. 11231. It has the role of immunosuppressive agent . It has the role of fungal metabolite . It is a conjugate acid of (-)-FR901483(2-) .    It is also related to or classified as secondary alcohol  . It is also related to or classified as monomethoxybenzene , organic phosphate , organic heterotricyclic compound , secondary amino compound .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 12-hydroxydodecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 12-hydroxylauric acid . It is a conjugate acid of oscr#20(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)C(C(O)C)O is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(1,2-dihydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite . It is also related to or classified as glycol  . It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .
The molecule C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C C(CCl)(=O)[C@]12[C@@]3([C@@](C[C@]1(OC(O2)(C)C)[H])([C@]4([C@@]([C@H](C3)O)(F)[C@]5(C)C(CC4)=CC(CC5)=O)[H])[H])C is Halcinonide. It has the role of SMO receptor agonist . It is also related to or classified as organic molecular entity .
The molecule S(OCC1(O)C(O)C(OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)OC1)(O)(=O)=O S(OCC1(O)C(O)C(OC2C(O)C(O)C(OC2OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)COC(=O)C)OC1)(O)(=O)=O is {[5-({6-[(acetyloxy)methyl]-4,5-dihydroxy-2-{[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-yl]oxy}oxan-3-yl}oxy)-3,4-dihydroxyoxolan-3-yl]methoxy}sulfonic acid. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule OCC(CO)(CO)NCC(O)=O OCC(CO)(CO)NCC(O)=O is A Good's buffer substance, pKa = 8.15 at 20 degreeC. Its functional parent is glycine . Its functional parent is tris . It is also related to or classified as tricine .
The molecule CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O CC(\C=C\[C@@]12O[C@]1(C)C[C@@H](O)CC2(C)C)=C\C=O is 2-cis,4-trans-xanthoxin. It has the role of plant growth retardant . It has the role of plant metabolite .  It is also related to or classified as enal  . It is also related to or classified as apo carotenoid sesquiterpenoid .
The molecule C[N+](=C(N)N)CCC[C@@H](C(=O)[O-])[NH3+] is an L-arginine derivative in which the delta-nitrogen atom carries a methyl group; major species at pH 7.3. It is an organic molecular entity and a L-arginine derivative. It derives from a L-argininium(1+).
The molecule OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O OC(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O is A sophoroside resulting from the formal condensation of the alcoholic hydroxy group of 17-hydroxyoleic acid with beta-sophorose. Its functional parent is (9Z)-17-hydroxyoctadec-9-enoic acid . It is a conjugate acid of (9Z)-17-hydroxyoctadec-9-enoate 17-O-sophoroside . It is also related to or classified as sophoroside  . It is also related to or classified as sophorolipid .
The molecule C=12C(CCC1C)C(CCC(=C2)C(C)C)C C=12C(CCC1C)C(CCC(=C2)C(C)C)C is A bicyclic sesquiterpene that is 1,2,6,7,8,8a-hexahydroazulene carrying an isopropyl substituent at position 5 as well as two methyl substituents at positions 5 and 8. It has the role of plant metabolite . It is also related to or classified as sesquiterpene  . It is also related to or classified as polycyclic olefin , carbobicyclic compound .
The molecule O(C(=O)C\C=C\CCCC)C O(C(=O)C\C=C\CCCC)C is Methyl 3-Octenoate. It is also related to or classified as fatty acid methyl ester  .
The molecule OC(=O)CCCC[C@H](S)CCS OC(=O)CCCC[C@H](S)CCS is the (S)-enantiomer of dihydrolipoic acid. It is also related to or classified as dihydrolipoic acid  .
The molecule C[C@H](C[NH3+])C([O-])=O C[C@H](C[NH3+])C([O-])=O is zwitterionic form of (R)-3-aminoisobutyric acid having an anionic carboxy group and a protonated amino group; major species at pH 7.3. It is also related to or classified as 3-aminoisobutanoic acid zwitterion  . It is also related to or classified as amino-acid zwitterion .
The molecule O=C1O[C@]2(C(=C)[C@@]34[C@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)CC6)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C O=C1O[C@]2(C(=C)[C@@]34[C@]1(O[C@@]5(C(=C)[C@@]6(C(OC(=O)CC6)(C)C)C[C@H]([C@]35C)OC(=O)C)[C@@H]2OC(=O)C)[C@H](OC4=O)C)C is 1,2-Dihydro-acetoxydehydroaustin B. Its functional parent is hexacarboxylic acid . It is also related to or classified as organooxygen compound .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCC\C=C\C(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-12-hydroxydodec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is (2E)-12-hydroxydodec-2-enoic acid . It is a conjugate acid of oscr#19(1-) . It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C C1=2C(=CC(C(C1=O)(OC(C(CC(CC)C)C)=O)C)=O)C=C(OC2)CC(O)C is an azaphilone that is the ester obtained by formal condensation of the carboxy group of 2,4-dimethylhexanoic acid with the tertiary hydroxy group of 7-hydroxy-3-(2-hydroxypropyl)-7-methyl-6H-2-benzopyran-6,8(7H)-dione. It has the role of Aspergillus metabolite . It is also related to or classified as polyketide  . It is also related to or classified as carboxylic ester  . It is also related to or classified as secondary alcohol  . It is also related to or classified as 2-benzopyran , cyclic ketone , azaphilone , beta-diketone .
The molecule OCCOC(=O)c1ccccc1O OCCOC(=O)c1ccccc1O is A benzoate ester obtained by the formal condensation of carboxy group of  salicylic acid with one of the hydroxy groups of ethylene glycol. Its functional parent is salicylic acid . Its functional parent is ethylene glycol . It is also related to or classified as primary alcohol  .  It is also related to or classified as phenols  . It is also related to or classified as salicylates .
The molecule COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCCN is an analogue of vandetanib where the N-methylpiperidin-4-yl group is replaced by 4-aminomethyl. Its functional parent is vandetanib .  It is also related to or classified as organobromine compound  . It is also related to or classified as organofluorine compound  . It is also related to or classified as aromatic ether , quinazolines .
The molecule NC1=CC=CC=C1C1=CC=CC=C1 NC1=CC=CC=C1C1=CC=CC=C1 is A member of the class of biphenyls that is 1,1'-biphenyl substituted by an amino group at position 2. It has the role of apoptosis inducer . It is also related to or classified as biphenyls , substituted aniline , primary amino compound , benzenes .
The molecule CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 CN1CCN(Cc2ccc(cc2)C(=O)Nc2ccc(C)c(Nc3nccc(n3)-c3cccnc3)c2)CC1 is A benzamide obtained by formal condensation of the carboxy group of 4-[(4-methylpiperazin-1-yl)methyl]benzoic acid with the primary aromatic amino group of 4-methyl-N(3)-[4-(pyridin-3-yl)pyrimidin-2-yl]benzene-1,3-diamine. Used (as its mesylate salt) for treatment of chronic myelogenous leukemia and gastrointestinal stromal tumours. It has the role of antineoplastic agent . It has the role of tyrosine kinase inhibitor . It has the role of apoptosis inducer . Its functional parent is benzamide . It is also related to or classified as benzamides , pyridines , aromatic amine , pyrimidines , N-methylpiperazine .
The molecule C(C(O)P(=O)(O)O)N is a phosphonic acid having a 1-hydroxy-2-aminoethyl group attached to the phosphorus. It derives from a phosphonic acid. It is a tautomer of a (2-amino-1-hydroxyethyl)phosphonate zwitterion.
The molecule C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O C=12C(=C(C=C(C1C(C=C(O2)C3=CC=C(C(=C3)O)O)=O)O)[O-])[C@H]4[C@@H](C([C@@H]([C@H](O4)CO)O)=O)O is major microspecies at pH 7.3. Its functional parent is orientin .  It is also related to or classified as tetrahydroxyflavone  . It is also related to or classified as C-glycosyl compound .
The molecule CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12 is an indolyl carboxylate ester obtained by formal condensation of the carboxy group of indole-3-carboxylic acid with the hydroxy group of tropine. It has the role of trypanocidal drug . It has the role of nicotinic acetylcholine receptor agonist . It has the role of serotonergic antagonist . It has the role of immunomodulator . It has the role of antiemetic . It has the role of neuroprotective agent . It has the role of anti-inflammatory agent . It has the role of apoptosis inhibitor . Its functional parent is tropine . Its functional parent is indole-3-carboxylic acid . It is also related to or classified as azabicycloalkane , indolyl carboxylate ester , tertiary amino compound .
The molecule [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O [O-]C(CCCCCCC/C=C\CCCCCCC(C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)=O is A monounsaturated fatty acid anion resulting from the deprotonation of the carboxy group of (9Z)-17-hydroxyoctadec-9-enoic acid 17-O-sophoroside. The major species at pH 7.3. It is also related to or classified as monounsaturated fatty acid anion  .
The molecule [H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C [H][C@]12CC[C@]3(C)C\C=C(C)\CC\C=C(C)\CC[C@@]3([H])[C@]1(C)CC[C@@H]2C(C)=C is A tricyclic sesterterpene with formula C25H40 that is obtained from Aspergillus stellatus. It has the role of fungal metabolite . It is also related to or classified as sesterterpene  . It is also related to or classified as polycyclic olefin , carbotricyclic compound .
The molecule O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(O)C(O)=C(C=C2)C(=O)/C=C/C3=CC(O)=C(O)C=C3)CO is Marein. It is also related to or classified as glycoside  . It is also related to or classified as flavonoids .
The molecule C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O C[C@@H]1O[C@@H](OCCCCCCCCCCC(O)=O)[C@H](O)C[C@H]1O is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of 11-hydroxyundecanoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite . Its functional parent is 11-hydroxyundecanoic acid . It is a conjugate acid of oscr#18(1-) . It is also related to or classified as monocarboxylic acid , omega-hydroxy fatty acid ascaroside .
The molecule O=C1N[C@](O)(C(=O)N[C@@]1(OC)CC2=CC=CC=C2)CC3=CC=CC=C3 O=C1N[C@](O)(C(=O)N[C@@]1(OC)CC2=CC=CC=C2)CC3=CC=CC=C3 is Eutypellazine M. Its functional parent is alpha-amino acid . It is also related to or classified as organonitrogen compound , organooxygen compound .