mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C1OC(C(O)C(O)C1OC2OC(C(O)C(O)C2O)COC(=O)/C=C/C3=CC(O)=C(O)C=C3)CO)C4C(O)C(O)C(OC4OC5=C(OC=6C(C5=O)=C(O)C=C(O)C6)C7=CC(O)=C(O)C=C7)CO</smiles> is [6-({2-[(2-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl)oxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl (2E)-3-(3,4-dihydroxyphenyl)prop-2-enoate. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(=O)[H])N</smiles> is an amino aldehyde that is acetaldehyde in which one of the hydrogens of the methyl group has been replaced by an amino group. It has the role of Escherichia coli metabolite. It is also related to or classified as omega-aminoaldehyde . It is also related to or classified as amino aldehyde.
The molecule <smiles>C=1(\C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC(=O)O)CC=3NC(\C=C/4\NC(C(=C4C)C=C)=O)=C(C3CCC(=O)O)C</smiles> is A member of the class of biladienes that is an analogue of bilirubin in which the double bonds at position 4 and 15 have E-geochemistry. It is a conjugate acid of (E,E)-bilirubin anion. It is also related to or classified as dicarboxylic acid, biladienes.
The molecule <smiles>[H][C@]12CC(=O)OC[C@@]1([C@@]1([H])CC[C@]3(C)C(CC(=O)O[C@@]3([H])c3ccoc3)=C1C)[C@@]([H])(CC(O)=O)C(C)(C)O2</smiles> is deoxylimonoic acid. It has the role of metabolite. Its functional parent is limonin. It is a conjugate acid of deoxylimonoate.  It is also related to or classified as lactone . It is also related to or classified as furans, monocarboxylic acid, organic heterobicyclic compound, limonoid.
The molecule <smiles>[C@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(=O)C)O[C@@H]2[C@H]([C@H](O[C@@H]([C@H]2O)COP(=O)(OCCCCCN)O)O[C@H](CO)C(O)=O)NC(=O)C</smiles> is A synthetic disaccharide phosphate consisting of an alpha-D-GlcNAc-(1->3)-alpha-D-GlcNAc disaccharide linked glycosidically to O-2 of D-glyceric acid and connected to a 5-aminopentyl linker via a phospho group at O-6 of the reducing-end residue. Synthesized for immobilization on microarray surfaces and conjugation to carrier proteins as a potential vaccine candidate to protect from Clostridium difficile infections. Its functional parent is D-glyceric acid. It is also related to or classified as disaccharide phosphate.
The molecule <smiles>C1[C@@H]([C@H]([C@@H]([C@H]([C@@H]1NC(=O)[C@H](CCN)O)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)N)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CN)O)O)O)N.OS(=O)(=O)O.OS(=O)(=O)O</smiles> is an aminoglycoside sulfate salt obtained by combining amikacin with two molar equivalents of sulfuric acid. It has a role as an antibacterial drug, an antimicrobial agent and a nephrotoxin. It contains an amikacin(4+).
The molecule <smiles>OC1CCC(CC(=O)C(O)=O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-yl group. Its functional parent is pyruvic acid. It is a conjugate acid of tetrahydro-4-hydroxyphenylpyruvate. It is also related to or classified as secondary alcohol . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>O1C2=C(C(OC)=C3OCOC3=C2OC)C(=O)C(OC)=C1C4=CC=5OCOC5C(OC)=C4</smiles> is 3,5,8,3'-Tetramethoxy-6,7:4',5'-bis(methylenedioxy)flavone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O(C1C(O)[C@H](O)[C@@H](O[C@]1(C=2C=3OC(=CC(=O)C3C(O)=CC2O)C4=CC=C(O)C=C4)[H])COC(=O)C)[C@@H]5O[C@H]([C@H](O)C(O)C5O)C</smiles> is Vitexin 2''-O-rhamnoside 6''-acetate. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>[N+]1([C@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. It has the role of plant metabolite. Its functional parent is (S)-reticuline. It is also related to or classified as tembetarine . It is also related to or classified as benzylisoquinoline alkaloid.
The molecule <smiles>C[C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH+](C)C)O</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-D-ravidosamine arising from deprotonation of the diphosphate OH groups and protonation of the tertiary amino group; major microspecies at pH 7.3. It is a conjugate base of a dTDP-D-ravidosamine.
The molecule <smiles>C[C@H](CCCC([O-])=O)O[C@@H]1O[C@@H](C)[C@@H](C[C@H]1O)OC(=O)C1=CNC2=C1C=CC=C2</smiles> is A monocarboxylic acid anion that is the conjugate base of icas#12 resulting from the deprotonation of the carboxy group; Major species at pH 7.3. Its functional parent is ascr#12(1-). It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CC(=O)OCCC(C(=O)[O-])[NH3+]</smiles> is an alpha-amino acid zwitterion that is O-acetylhomoserine in which a proton has been transferred from the carboxy group to the amino group. It is the major species at pH 7.3. It is a tautomer of an O-acetylhomoserine.
The molecule <smiles>[H]C(C(=O)C(O)=O)=C1CCC(O)C=C1</smiles> is A 2-oxo monocarboxylic acid that is pyruvic acid substituted at position 3 by a 4-hydroxycyclohex-2-en-1-ylidene group. Its functional parent is pyruvic acid. It is a conjugate acid of 3-(4-hydroxycyclohex-2-en-1-ylidene)pyruvate. It is also related to or classified as secondary alcohol . It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>O=C1C2=C(O)C3=C(C[C@](O)(C)C[C@@H]3O)C=C2C(=O)C=4C1=C(O)C=CC4</smiles> is (7S,9R)-andicoquinone A. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>OC(=O)C(CCCC)=C</smiles> is 2-butyl acrylic acid. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>[N+]1([C@@H](C2=C(CC1)C=C(C(=C2)O)OC)CC3=CC=C(C(=C3)O)OC)(C)C</smiles> is A tembetarine obtained by methylation of the tertiary amino function of (R)-reticuline. Its functional parent is (R)-reticuline. It is also related to or classified as tembetarine .
The molecule <smiles>[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)[O-])CCCNC(=[NH2+])N)C(C)C)=O)CCC(=O)[O-])C)CC(C)C)(NC([C@@H](NC(CNC([C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]([NH3+])CC([O-])=O)CO)CCC([O-])=O)=O)=O)CC(=O)[O-])=O)CC1=CC=CC=C1</smiles> is A peptide anion obtained by removal of three protons from the fifteen-membered polypeptide Asp-Ser-Gly-Glu-Gly-Asp-Phe-Leu-Ala-Glu-Gly-Gly-Gly-Val-Arg. It is the major microspecies at pH 7.3. It is also related to or classified as peptide anion.
The molecule <smiles>S1C(NC(SC1CC(C)C)CC(C)C)CC(C)C</smiles> is Dihydro-2,4,6-tris(2-methylpropyl)-4h-1,3,5-dithiazine. It is also related to or classified as organic heteromonocyclic compound, organonitrogen heterocyclic compound, organosulfur heterocyclic compound.
The molecule <smiles>CS(=O)CCC/C(=N/OS(=O)(=O)O)/S[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O</smiles> is an alkylglucosinolic acid in which the alkyl substituent can be any omega-(methylsulfanyl)alkyl group. It is an alkylglucosinolic acid and a sulfoxide. It is a conjugate acid of an omega-[(methylsulfinyl)alkyl]glucosinolate.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=C(OC)C(O)=C3C(OC(=C(OC)C3=O)C4=C(O)C(O)=C(O)C=C4)=C2)CO</smiles> is 5,7,2',3',4'-Pentahydroxy-3,6-dimethoxyflavone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O(CCC1=CC=CC=C1)C(=O)C=2OC=CC2</smiles> is 2-Phenylethyl 2-furancarboxylate. Its functional parent is 2-furoic acid. It is also related to or classified as carboxylic ester .
The molecule <smiles>NC(=N)NCC[C@@H](O)[C@H](N1CCC1=O)C(O)=O</smiles> is amidinoproclavaminic acid. Its functional parent is proclavaminic acid.   It is also related to or classified as beta-lactam . It is also related to or classified as secondary alcohol . It is also related to or classified as guanidines, monocarboxylic acid, L-arginine derivative.
The molecule <smiles>C(CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)O)O)N</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is a trisaccharide derivative and an alpha-D-galactoside.
The molecule <smiles>N1C=NC2=C(N=CN2[C@@H]3O[C@@H]4COP(O[C@H]4[C@H]3O)(=O)[O-])C1=O</smiles> is an organophosphate oxoanion that is the conjugate base of 3',5'-cyclic IMP arising from deprotonation of the free phosphate OH group; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@H](O1)O[C@H]2[C@H](OC([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O)CO)O)O)O</smiles> is a trisaccharide that is D-galactopyranose in which the hydroxy groups at positons 3 and 4 have been converted into the corresponding beta-D-glucopyranosyl and beta-L-fucopyranosyl derivatives, respectively.
The molecule <smiles>C(C/C=C/C=C/C=C(/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)O)\C)C</smiles> is restrictinol. Its functional parent is desmethylrestrictinol. It is also related to or classified as oxanes.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCCCCC(C)C</smiles> is Nordihydrocapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C(/C=C\\CC(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is (4Z)-hept-4-enedioic acid substituted at position 2 by an oxo group. It is an oxo dicarboxylic acid and an olefinic compound. It is a conjugate acid of a (4Z)-2-oxohept-4-enedioate. It is a tautomer of a (2Z,4Z)-2-hydroxyhepta-2,4-dienedioic acid.
The molecule <smiles>O1[C@@]2(C=CC3=CC=C(N3[C@@H]4[C@H]1[C@H](N5C(C)=CC=C5[C@H]24)C)C)[C@@H](O)C</smiles> is Curvulamine. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>OCC(O)C([O-])=O</smiles> is A hydroxy monocarboxylic acid anion that is the conjugate base of glyceric acid, obtained by deprotonation of the carboxy group. It has the role of human metabolite. It has the role of fundamental metabolite. Its functional parent is propionate. It is also related to or classified as glycerates, hydroxy monocarboxylic acid anion.
The molecule <smiles>C(CCC(O)=O)C(/C=C/C=C\C/C=C\CCCCCCCC)=O</smiles> is A trienoic fatty acid that is (6E,8Z,11Z)-icosatrienoic acid carrying an additional oxo substituent at position 5. It has the role of human xenobiotic metabolite. Its functional parent is (5Z,8Z,11Z)-icosatrienoic acid. It is a conjugate acid of 5-oxo-ETrE(1-). It is also related to or classified as long-chain fatty acid . It is also related to or classified as oxo fatty acid, trienoic fatty acid.
The molecule <smiles>O=C1C2=C(C=C3CC(C)OC4(C3=C2)OC(CC(C4)=O)C)C[C@H]([C@]1(O)C)O</smiles> is Monascuspirolide B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>OC(=O)CCNCCCCNCCC(O)=O</smiles> is Spermic acid 2. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[C@H]1(N=C(/C(/S1)=C/COP(O)(=O)O)C)C(O)=O</smiles> is A 2,5-dihydro-1,3-thiazole carrying carboxy-, methyl- and (2-phosphonooxy)ethylidene-substituents at positions 2, 4 and 5 respectively. It has the role of bacterial metabolite. It is a conjugate acid of (R,Z)- 2-carboxylato-4-methyl-5-[(2-phosphonatooxy)ethylidene]-2,5-dihydrothiazole(3-). It is also related to or classified as 2-carboxy-4-methyl-5-[(2-phosphonooxy)ethylidene]-2,5-dihydrothiazole .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H](C(O1)O)[NH3+])O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the conjugate base of 2-amino-2-deoxy-D-glucopyranose 6-phosphate. It has a role as a human metabolite. It is a conjugate base of a 2-amino-2-deoxy-D-glucopyranose 6-phosphate.
The molecule <smiles>[Cr+4]</smiles> is chromium(4+). It is also related to or classified as monoatomic tetracation . It is also related to or classified as chromium cation.
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(OC)C3)C4=CC=C(O)C=C4)COC(=O)C</smiles> is Rhamnocitrin 3-(6''-acetylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1C2=C(C(=O)C3=C1C=C(OC)C=C3O)[C@@H](OC(=C2)C)OC[C@@H]4C(=O)CC[C@@H]4C</smiles> is 1R, 4′S, 5′R -ulosporin G. It is also related to or classified as benzoisochromanequinone .
The molecule <smiles>O1C([C@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=C(O[C@@H]4OC[C@H](O)C(O)C4O)C(=O)C3=C(O)C2)C5=CC(OC)=C(O)C=C5)C</smiles> is Isorhamnetin 3-alpha-L-arabinopyranoside-7-rhamnoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=C(C=CC(=C1)CCC(=O)CCCCC2=CC=C(C=C2)O)O</smiles> is a diarylheptanoid that is 3-heptanone substituted by a 4-hydroxy-3-methoxyphenyl group at position 1 and a 4-hydroxyphenyl group at position 7. It has been isolated from the rhizomes of Curcuma kwangsiensis. It has a role as a plant metabolite. It is a diarylheptanoid, a ketone and a member of guaiacols.
The molecule <smiles>CCCCCCCCCCCC\C=C\[C@@H](O)[C@@H]([NH3+])CO</smiles> is A cationic sphingoid that is the conjugate acid of C17 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of C17 sphingosine. It is also related to or classified as sphingoid base(1+) .
The molecule <smiles>OCC=C</smiles> is A propenol in which the C=C bond connects C-2 and C-3. It is has been found in garlic (Allium sativum). Formerly used as a herbicide for the control of various grass and weed seeds. It has the role of fungicide. It has the role of herbicide. It has the role of insecticide. It has the role of antibacterial agent. It has the role of plant metabolite. It is also related to or classified as primary allylic alcohol . It is also related to or classified as propenol.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@@H]1OC2=CC=C(C=C2)[N+](=O)[O-])CO)O)O</smiles> is an N-acetyl-alpha-D-glucosaminide in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a C-nitro compound and a N-acetyl-alpha-D-glucosaminide. It derives from a 4-nitrophenol.
The molecule <smiles>C(CCCCCCCCCC(=O)[H])CCCCC(O)=O</smiles> is an omega-oxo fatty acid derived from hexadecanoic acid. It has the role of plant metabolite. Its functional parent is hexadecanoic acid. It is a conjugate acid of 16-oxohexadecanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as aldehydic acid, omega-oxo fatty acid.
The molecule <smiles>CCN1C[C@@]2([C@@H](C[C@@H]([C@@]34[C@@H]2[C@H]([C@@H](C31)[C@@]5([C@@H]6[C@H]4C[C@@]([C@@H]6OC(=O)C7=CC=CC=C7)([C@H]([C@@H]5O)OC)O)OC(=O)C)OC)OC)O)COC</smiles> is a diterpenoid that is 20-ethyl-3alpha,13,15alpha-trihydroxy-1alpha,6alpha,16beta-trimethoxy-4-(methoxymethyl)aconitane-8,14alpha-diol having acetate and benzoate groups at the 8- and 14-positions respectively. It derives from an aconitane.
The molecule <smiles>CNS(=O)(=O)CC1=CC2=C(C=C1)NC=C2CC[NH+](C)C</smiles> is an organic cation obtained by protonation of the tertiary amino function of sumatriptan. It is an ammonium ion derivative and an organic cation. It is a conjugate base of a sumatriptan.
The molecule <smiles>COc1ccc2CC(=O)c3cc4OCOc4cc3CCN(C)Cc2c1OC</smiles> is allocryptopine. It is also related to or classified as aromatic ether, organic heterotetracyclic compound, dibenzazecine alkaloid, cyclic ketone, tertiary amino compound, cyclic acetal.
The molecule <smiles>CO\C=C(/OC1=CC(=CC=C1C)C1=CC=CC=C1)C(=O)OC</smiles> is A biphenyl that is 1,1'-biphenyl substituted by [(1Z)-1,3-dimethoxy-3-oxoprop-1-en-2-yl]oxy and methyl groups at positions 3 and 4, respectively. It is a fungicide from Sumitomo Chemical Co., Ltd. It has the role of fungicide.  It is also related to or classified as methyl ester .   It is also related to or classified as enol ether . It is also related to or classified as enoate ester . It is also related to or classified as biphenyls, toluenes, aromatic ether.
The molecule <smiles>C1[C@H]2C[C@@]34[C@@]1([C@]35COC(=O)C5=C2)C=CC6=C4[C@H](OC6=O)C7=COC=C7</smiles> is a diterpenoid with a rearranged neo-clerodane skeleton isolated from Salvia leucantha and has been shown exhibit antineoplastic activity. It has a role as a metabolite and an antineoplastic agent. It is a diterpenoid, a gamma-lactone, a member of furans and a bridged compound.
The molecule <smiles>CC1=CC2=C(C=C1Br)[C@]3(C)CC[C@@](CO)([C@H]3C)O2</smiles> is A tricyclic sesquiterpenoid that is isolated from the Australian marine alga Laurencia filiformis. It has the role of marine metabolite. It has the role of algal metabolite. It is also related to or classified as primary alcohol .   It is also related to or classified as organobromine compound . It is also related to or classified as sesquiterpenoid, organic heterotricyclic compound, cyclic ether.
The molecule <smiles>OC(=O)C1=CC2=CC(=O)C(=O)C=C2N1</smiles> is an indoledione that is 1H-indole-5,6-dione substituted by a carboxy group at position 2. It has the role of human metabolite. Its functional parent is 5,6-dihydroxyindole-2-carboxylic acid. It is a conjugate acid of indole-5,6-quinone-2-carboxylate. It is also related to or classified as indoledione, orthoquinones, dioxo monocarboxylic acid, indolecarboxylic acid.
The molecule <smiles>[H]OBr(=O)=O</smiles> is bromic acid. It is a conjugate acid of bromate. It is also related to or classified as bromine oxoacid.
The molecule <smiles>C1=CC(=CC=C1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@@H]4[C@H]([C@@H]([C@H](O[C@H]4OC5=C(OC6=CC(=CC(=C6C5=O)O)O)C7=CC=C(C=C7)O)CO)O)O)CO)O)O)O)O)O)O</smiles> is a trihydroxyflavone that is kaempferol substituted at position 3 by a 6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucosyl moiety via a glycosidic linkage. It is a member of flavonol 3-O-[6-(4-coumaroyl)-beta-D-glucosyl-(1->2)-beta-D-glucosyl-(1->2)-beta-D-glucoside]s, a trihydroxyflavone and a cinnamate ester. It derives from a kaempferol and a trans-4-coumaric acid.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=C(OC)C(OC)=C3C(OC(=CC3=O)C4=CC=CC=C4)=C2)CO</smiles> is 7-Hydroxy-5,6-dimethoxyflavone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>NC(=O)NC1NC(=O)NC1=O</smiles> is an imidazolidine-2,4-dione that is 5-aminohydantoin in which a carbamoyl group is attached to the exocyclic nitrogen. It has the role of vulnerary. 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 hydantoin. It is also related to or classified as imidazolidine-2,4-dione, ureas.
The molecule <smiles>[H]OF</smiles> is hypofluorous acid. It is a conjugate acid of hypofluorite. It is also related to or classified as fluorine oxoacid.
The molecule <smiles>Cl.Cl.NC(=O)C1(CCN(CCCC(=O)c2ccc(F)cc2)CC1)N1CCCCC1</smiles> is A hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has the role of serotonergic antagonist. It has the role of dopaminergic antagonist. It has the role of first generation antipsychotic. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@]12([C@@](C([C@H](CC1)OC(C[C@@H](N(C)C)C3=CC=CC=C3)=O)=C)([C@@H]([C@@]4(CC(C(=C([C@H]([C@@H]2O)OC(=O)C)C4(C)C)C)=O)O)O)[H])C</smiles> is A diterpene alkaloid and potent cardiotoxin that is found in the leaves and berries of the European yew (Taxus baccata). It has the role of cardiotoxic agent. It is also related to or classified as homoallylic alcohol .  It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol .  It is also related to or classified as acetate ester .  It is also related to or classified as enone . It is also related to or classified as diterpene alkaloid, carbotricyclic compound, tertiary amino compound.
The molecule <smiles>[C@H]1(C2=C([C@@H](CC1)C)CC(C2)(C)C)C(C)=C</smiles> is sesquiterpene from Lepista nuda. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(NCC1=CC(OC)=C(O)C=C1)CCC/C=C/C(C)C</smiles> is Norcapsaicin. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1CC1C2(CN(C2)C3=NC(=NC4=C3N=CN4[C@@H]5C[C@@H](C=C5)CO)N)F</smiles> is a 2,6-diaminopurine that is an analogue of abacavir in which the cyclopropylamino group at position 6 of the purine moiety is replaced by a 3-cyclopropyl-3-fluoroazetidin-1-yl group. One of a series of synthesised abacavir analogues with antiviral activity found to stimulate IFN-gamma secretion in abacavir-responsive clones. It has a role as an antiviral agent. It is a member of 2,6-diaminopurines and an abacavir.
The molecule <smiles>CCCN(CCC)CCC</smiles> is A tertiary amine that is ammonia in which each hydrogen atom is substituted by a propyl group. It is also related to or classified as tertiary amine .
The molecule <smiles>Nc1nc2NCC(CNc3ccc(cc3)C([O-])=O)=Nc2c(=O)[nH]1</smiles> is A pteroate that is the conjugate base of 7,8-dihydropteroic acid, arising from deprotonation of the carboxy group. It has the role of Saccharomyces cerevisiae metabolite. Its functional parent is pteroate. It is also related to or classified as pteroates.
The molecule <smiles>O=C1O[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(C[C@@H](C[C@@H](C=C1)O)C)C)C)CC(C)C</smiles> is 16alpha-methylaspochalasin J. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC(=C(C=C5)OC)O)O)CO)O)O)O)O)O</smiles> is a flavanone glycoside that is hesperitin having an 2-O-(alpha-L-rhamnopyranosyl)-beta-D-glucopyranosyl moiety attached to the 7-hydroxy group. It has a role as an antineoplastic agent and a plant metabolite. It is a neohesperidoside, a disaccharide derivative, a dihydroxyflavanone, a member of 3'-hydroxyflavanones, a monomethoxyflavanone, a flavanone glycoside and a member of 4'-methoxyflavanones. It derives from a hesperetin.
The molecule <smiles>[O-]S(=O)(=O)Nc1ccccc1</smiles> is an organic sulfamate oxoanion obtained by deprotonation of the sulfamate OH group of benzenamine sulfate. It is also related to or classified as organic sulfamate oxoanion .
The molecule <smiles>[C@@H]1([C@H](C[C@H](C(C=CC(=C[C@@H]([C@H](OC(C[C@H]([C@@H]1C)O)=O)CC)C)C)=O)C)CC=O)O[C@H]2[C@H](O)[C@H]([C@@H]([C@H](O2)C)O)N(C)C</smiles> is A macrolide antibiotic that is 20-oxotylactone having a beta-D-mycaminosyl residue attached at position 5. It has the role of bacterial metabolite. Its functional parent is tylactone. It is also related to or classified as aldehyde .   It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, tertiary amino compound, monosaccharide derivative.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)[O-])[NH3+]</smiles> is a peptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Ala-His. It is a tautomer of a member of Ala-His.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC(CO)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a phosphatidylglycerol in which the 1- and 2-acyl groups are specified as palmitoyl and oleoyl respectively. It derives from a hexadecanoic acid and an oleic acid. It is a conjugate acid of a 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphoglycerol(1-).