mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1O[C@H](O[C@@H]2[C@@H](CO)O[C@H](O[C@@H]3[C@@H](CO)OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A tetrasaccharide derivative consisting of a dideoxy-4-{[4,5,6-trihydroxy-3-(hydroxymethyl)cyclohex-2-en-1-yl C7 cyclitol moiety [called valienol (or valienamine)] linked via nitrogen to isomaltotriose. It has the role of geroprotector. It has the role of hypoglycemic agent. It has the role of EC 3.2.1.1 (alpha-amylase) inhibitor. It has the role of EC 3.2.1.20 (alpha-glucosidase) inhibitor. It is also related to or classified as tetrasaccharide derivative.
The molecule <smiles>O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC=C(O)C=C4)C(O)C(O)[C@@H](O)C1</smiles> is Pelargonidin 3-O-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1NC=C(CC([O-])=O)N1</smiles> is conjugate base of imidazol-4-ylacetic acid; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O1C2(OC(C)(C)[C@H]([C@H]2O)C)[C@H]([C@@H]3[C@@]4([C@@]1(C5=C(C(=C(OC)C=C5)C)C=C4)CC3)C)C</smiles> is Blazeispirol A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H](O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O)C(=O)CC([O-])=O</smiles> is conjugate base of bkas#9. It is also related to or classified as organic molecular entity.
The molecule <smiles>N[C@@H]1c2ccc(OS(O)(=O)=O)c(Oc3cc(O)cc(c3)[C@@H]3NC(=O)[C@H](Cc4ccc(Oc5cc6cc(Oc7ccc(cc7Cl)[C@@H](O)[C@@H]7NC(=O)[C@H](NC(=O)[C@@H]6NC3=O)c3cc(Cl)c(O)c(c3)-c3c(O)cc(O)cc3[C@@H](NC7=O)C(O)=O)c5O)c(Cl)c4)NC1=O)c2</smiles> is A cyclic peptide antibiotic produced by a strain of Streptomyces toyocaensis. It has the role of fungal metabolite. It is a conjugate acid of A47934(2-).    It is also related to or classified as organochlorine compound . It is also related to or classified as heterodetic cyclic peptide, peptide antibiotic, polyphenol, cyclic ether, aryl sulfate.
The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@@H](O)C2)=C\C(O)=O</smiles> is an apo carotenoid sesquiterpenoid that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on opposite sides of the 6-membered ring. It has the role of metabolite. Its functional parent is phaseic acid. 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 6-hydroxy monocarboxylic acid, apo carotenoid sesquiterpenoid, cyclic ether, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)[C@H]3[C@H]1CO[C@](C3)(OCCCC)C</smiles> is 3-O-butyl-4a,10a-dihydrofusarubin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#38-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(C=1N=C(NC1O)SC)CC(=O)[O-]</smiles> is major microspecies at pH 7.3. Its functional parent is hydantoin-5-propionate. It is also related to or classified as organic sulfide .
The molecule <smiles>CC(C)C(C(O)=O)c1ccc(O)cc1</smiles> is 2-(4-hydroxyphenyl)-3-methylbutyric acid. Its functional parent is isovaleric acid. It is also related to or classified as phenols .
The molecule <smiles>O1[C@@H](OC2=CC=C([C@@H]3CC4=C(OC3)C=C(O)C=C4)C=C2)[C@H](O)[C@@H](O)[C@H](O)[C@H]1C(O)=O</smiles> is Equol 4'-O-glucuronide. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C1(C(NC([C@@H](N1)CCCNC(N)=[NH2+])=O)CC2=CC=C(C=C2)O)=O</smiles> is major microspecies at pH 7.3.  It is also related to or classified as guanidinium ion . It is also related to or classified as 2,5-diketopiperazines . It is also related to or classified as dipeptide . It is also related to or classified as alpha-amino-acid cation.
The molecule <smiles>O=C1OC(C2=CN=CC=C2)=CC3=C1C=C4[C@]5([C@@H]([C@@]6([C@](O)(C(=C)C)CC5)COC(=O)CC6)C[C@@H]([C@@]4(O3)C)O)C</smiles> is Pileotin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC(C)OC(=O)c1ccccc1C(=O)OC(C)C</smiles> is Diisopropyl phthalate.  It is also related to or classified as isopropyl ester . It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1/C(/C2=CCCNC2=C1)=C\C</smiles> is Streptazone B1. It is also related to or classified as enamine . It is also related to or classified as enone .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#38. It is also related to or classified as organic molecular entity.
The molecule <smiles>C1=CC(C([C@]2([C@]1([C@@]3([C@@]([C@@H](C2)OC(C)=O)(C=4[C@@](CC3)([C@@](CC4)(C(CO)CC=O)[H])C)C)[H])C)[H])(C)C)=O</smiles> is (1S,3bR,4R,5aR,9aR,9bR,11aS)-1-(1-hydroxy-4-oxobutan-2-yl)-3b,6,6,9a,11a-pentamethyl-7-oxo-1H,2H,3bH,4H,5H,5aH,6H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-4-yl acetate.  It is also related to or classified as acetate ester . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>O1[C@@H](OC=2C(=[O+]C=3C(C2)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)[C@H](O)[C@@H](O)[C@@H](O)C1</smiles> is Malvidin 3-O-arabinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=C1O[C@H](C(C=CC=C([C@@H](O)C[C@H](O)C[C@@H](O)C[C@H](OC(=O)CCCCCCCCC(C)C)C[C@@H]2O[C@@](C[C@@H]([C@H](CCC(C(C(CC(C(C=CC=C1C)C)O)O)C)O)C)O)(O)[C@@H](O)[C@@H](C2)O)C)C)[C@H](CCCC=CCCCNC(=NC)N)C</smiles> is 23-(10-methyl)undecanoic acid demalonylazalomycin F4a ester. It is also related to or classified as macrolide .
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#36-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N2C(OCC2)(CC=3C1=C(O)C=4C5=C(O)C=6C(=O)C7=C(C(O)C(OC8OC(C(OC9OC(C(OC%10OC(C(O)C(C%10)OC)C)C(C9)OC)C)CC8)C)CC7O)OC6C%11=C5C(OCO%11)CC4C3)C</smiles> is Kigamicin D. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>C[C@H]1C[C@H]2[C@@H]3CC[C@](OC(C)=O)(C(C)=O)[C@@]3(C)C[C@H](O)[C@]2(F)[C@@]2(C)C=CC(=O)C=C12</smiles> is A steroid ester resulting from the formal condensation of the 17-hydroxy function of fluorometholone with acetic acid. Used in the treatment of steroid responsive inflammatory conditions of the palpebral and bulbar conjunctiva, cornea, and anterior segment of the eye. It has the role of anti-inflammatory drug. Its functional parent is fluorometholone. Its functional parent is Delta(1)-progesterone.  It is also related to or classified as 11beta-hydroxy steroid .  It is also related to or classified as acetate ester .   It is also related to or classified as 3-oxo-Delta(1),Delta(4)-steroid . It is also related to or classified as glucocorticoid, 20-oxo steroid, steroid ester, fluorinated steroid.
The molecule <smiles>[H]OS(=O)(=O)S(=O)(=O)O[H]</smiles> is dithionic acid. It is a conjugate acid of dithionate(1-). It is also related to or classified as sulfur oxoacid.
The molecule <smiles>C[C@H](NC(=O)[C@@H](C)O[C@H]1[C@H](O)[C@@H](CO)OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(=O)[nH]c2=O)[C@@H]1NC(C)=O)C(=O)N[C@H](CCC([O-])=O)C([O-])=O</smiles> is tetraanion of UDP-N-acetylmuramoyl-L-alanyl-D-glutamic acid arising from deprotonation of the diphosphate and glutamate carboxy groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>O[C@@H](CN1C[C@H](O)[C@H]1C(O)=O)[C@H](NCC[C@H](O)C(O)=O)C(O)=O</smiles> is 3-epi-3-hydroxymugineic acid. Its functional parent is mugineic acid. It is a conjugate acid of 3-epi-3-hydroxymugineate(2-). It is also related to or classified as tricarboxylic acid.
The molecule <smiles>CC(C)[C@H](C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(OC(F)F)cc1</smiles> is flucythrinate. It has the role of agrochemical. It has the role of pyrethroid ester insecticide. It has the role of pyrethroid ester acaricide. Its functional parent is 2-(4-hydroxyphenyl)-3-methylbutyric acid. It is also related to or classified as organofluorine insecticide, organofluorine acaricide.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#36. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1OC23C(=O)NC(C2C(C)C(=CC3C=C(CCC4C(C=C1)O4)C)C)CC(C)C</smiles> is Aspochalasin F. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>O1C2=C(C=C1C)C(C=C(C2=O)OC)=O</smiles> is A member of the class of 1-benzofurans that is 1-benzofuran-4,7-dione bearing additional methyl and methoxy substituents at positions 2 and 7 respectively. It is also related to or classified as p-quinones, 1-benzofurans.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#34-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N[C@@H](C(=O)O[C@@H]([C@@H](C=CC(=O)NCC=CC(=C[C@H](C[C@@H](CC2=NC1=CO2)O)O)C)C)C(C)C)C</smiles> is A2315A. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>OC(=O)\C=C/CC(=O)C(O)=O</smiles> is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. Its functional parent is 2-hexenedioic acid. It is a conjugate acid of (Z)-5-oxohex-2-enedioate. It is also related to or classified as oxo dicarboxylic acid.
The molecule <smiles>[O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O</smiles> is A C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has the role of sensitiser. It has the role of allergen. It has the role of epitope. It is also related to or classified as C-nitro compound, monochlorobenzenes.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1OCC2=C[C@H]3OC([C@@]4(C3[C@@](C2=C1)(CC[C@H]4O)C)C)=O</smiles> is (1S,9R,12R,13R)-13-hydroxy-1,12-dimethyl-5,10-dioxatetracyclo[7.6.1.02,7.012,16]hexadeca-2,7-diene-4,11-dione. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C1OCCc2ccccc12</smiles> is the simplest member of the class of dihydroisocoumarins that is the 3,4-dihydro derivative of isocoumarin. Its functional parent is isocoumarin. It is also related to or classified as dihydroisocoumarins.
The molecule <smiles>O1[C@H]2N3[C@H]4[C@H](N5CCO[C@@H]5[C@H]6C[C@@H]2N(C)[C@@H]46)C=7C([C@@H]3C1)=C(O)C(OC)=C(C)C7O</smiles> is Bioxalomycin alpha2. It is also related to or classified as organic heterobicyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#34. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CO[C@@H](c3cc(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@]1([H])CO[C@H]2c1cc(OC)c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(OC)c1</smiles> is A beta-D-glucoside that is the 4,4'-bis(beta-D-glucosyl) derivative of (-)-syringaresinol. It has the role of antioxidant. It has the role of anti-inflammatory agent. It has the role of plant metabolite. Its functional parent is (-)-syringaresinol. It is also related to or classified as beta-D-glucoside .
The molecule <smiles>N[C@@H](Cc1ccc([OH+])cc1)C(O)=O</smiles> is L-tyrosinyl radical cation. Its functional parent is L-tyrosine. It is a conjugate acid of L-tyrosinyl radical. It is also related to or classified as tyrosinyl radical cation .
The molecule <smiles>ClCC[C@@H]1C(=O)N[C@@]2([C@]1(OC2=O)C)[C@@H](O)[C@@H]3C=CCCC3</smiles> is Salinosporamide F. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#32-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C([C@H](O)[C@@H](O)[C@@H]1CO)C=2C(O)=C(C3O[C@@H]([C@@H](O)[C@H](O)[C@H]3O)CO)C(O)=C4C2OC(=CC4=O)C5=CC=C(O)C=C5</smiles> is Apigenin glucoside arabinoside. It is also related to or classified as C-glycosyl compound, flavonoids.
The molecule <smiles>O=C1O[C@@H](CCCC(=O)CCCC(CC=2C1=C(O)C=C(O)C2)=O)C</smiles> is Neocosmosin B. It is also related to or classified as macrolide . It is also related to or classified as resorcinols.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>O(C(C1=CC=CC=C1)=C(OC)C(O)=O)C</smiles> is Dimethoxycinnamic acid. Its functional parent is pyruvic acid. It is also related to or classified as 2-oxo monocarboxylic acid .
The molecule <smiles>C1[C@@H]2[NH+]3CC[C@@]42[C@H]5N(C=6C4=CC(=C(C6)O)OC)C(C[C@H]7[C@@H]5[C@@H]1C(=CCO7)C3)=O</smiles> is major microspecies at pH 7.3. It is also related to or classified as indole alkaloid cation.
The molecule <smiles>O=C(O)C1(O)C2(OC(CCCC(OC(=O)C)CCCCCCC)(OC1C(=O)O)[C@@H]([C@H]2OC(=O)CC/C=C/C(CCCC3=CC=CC=C3)C)O)C(=O)O</smiles> is Zaragozic acid F. Its functional parent is hexacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>COc1cncc2C(C)NC(=O)Cc12</smiles> is A 2,7-naphthyridine derivative that is 1,4-dihydro-2,7-naphthyridin-3(2H)-one which is substituted at positions 1 and 5 by methyl and methoxy groups, respectively. It is also related to or classified as 2,7-naphthyridine derivative.
The molecule <smiles>C[C@H](CCCCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#32. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])C[C@@H](O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is teasterone.  It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as phytosteroid, 22-hydroxy steroid, 23-hydroxy steroid, 6-oxo steroid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=CC=C(O)C=C4)C=C(O)C2)COC(=O)CC(O)=O</smiles> is Apigenin 5-(6''-malonylglucoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1N[C@@H](CC2=C1NC1=C2C=CC=C1)C(=O)N\N=C\C1=CC=C(Cl)C=C1</smiles> is chloroinconazide. It has the role of antiviral agent. It has the role of fungicide. It is also related to or classified as carbohydrazide . It is also related to or classified as beta-carbolines, monochlorobenzenes.
The molecule <smiles>OC(=O)C(F)F</smiles> is A monocarboxylic acid that is acetic acid in which two of the methyl hydrogens are substituted by fluorines. Its functional parent is acetic acid. It is a conjugate acid of difluoroacetate.  It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC(=O)[C@@]4([H])CC(=O)CC[C@]4(C)[C@@]3([H])CC[C@]12C)[C@H](C)[C@@H](O)[C@H](O)[C@@H](C)C(C)C</smiles> is 3-dehydroteasterone. Its functional parent is teasterone. It is also related to or classified as 3-oxo-5alpha-steroid . It is also related to or classified as (22S)-22-hydroxy C28-steroid . It is also related to or classified as 23-hydroxy steroid, 6-oxo steroid, 22-hydroxy steroid.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#30-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>OC(C(OC(=O)/C=C/C1=CC(OC)=C(O)C=C1)C(O)=O)(CC(O)=O)C(O)=O</smiles> is 2-Feruloylhydroxycitric acid. Its functional parent is tetracarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>[H][C@@]12C[C@@]3([H])C(=CN1CCC1=C2NC2=C1C=CC=C2)[C@H](C)OC=C3C(=O)OC</smiles> is A yohimban alkaloid with formula C21H22N2O3, produced by Catharanthus roseus and Rauvolfia serpentina plant species. It has the role of plant metabolite. It is also related to or classified as methyl ester . It is also related to or classified as yohimban alkaloid, organic heteropentacyclic compound.
The molecule <smiles>CC1(C)[C@H]2CC[C@H](C2)C1=C</smiles> is A camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has S configuration at position 1 and R configuration at position 4. It is also related to or classified as camphene .
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>C(CCN)CC(C(=O)NC(CC(=O)N)C(=O)O)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CS)NC(=O)C(CCC(=O)N)NC(=O)C(CS)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCCNC(=N)N)N.C(=O)(C(F)(F)F)O</smiles> is gO-203 is a D-amino acid cell-penetrating peptide inhibitor of MUC1-C dimerization and thereby its oncogenic function. (SelleckChem). It is also related to or classified as organic molecular entity.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC=2C=C(CCC(=O)C3=C(O)C=CC(O)=C3)C=CC2)C(O)=O</smiles> is 6-{3-[3-(2,5-dihydroxyphenyl)-3-oxopropyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC1(C)C2CCC(C2)C1=C</smiles> is A monoterpene with a bicyclic skeleton that is bicyclo[2.2.1]heptane substituted by geminal methyl groups at position 2 and a methylidene group at position 3. It is a widespread natural product found in many essential oils. It has the role of fragrance. It has the role of plant metabolite. It is also related to or classified as monoterpene . It is also related to or classified as carbobicyclic compound.
The molecule <smiles>COC1=CC(=O)N(C)[C@@H](O)[C@@]1(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C#N</smiles> is A member of the class of tetrahydropyridines that is 2,3-dihydroxy-4-methoxy-1-methyl-6-oxo-1,2,3,6-tetrahydropyridine-3-carbonitrile having a beta-D-glucosyl residue attached at position 3 via a glycosidic bond. It has the role of plant metabolite. It is also related to or classified as beta-D-glucoside .  It is also related to or classified as enol ether . It is also related to or classified as delta-lactam . It is also related to or classified as aliphatic nitrile . It is also related to or classified as tetrahydropyridine.
The molecule <smiles>C[C@H](CCCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#30. It is also related to or classified as organic molecular entity.
The molecule <smiles>CC1(C)[C@@H]2CC[C@@H](C2)C1=C</smiles> is A camphene (2,2-dimethyl-3-methylenebicyclo[2.2.1]heptane) that has R configuration at position 1 and S configuration at position 4. It is also related to or classified as camphene .
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@H](O)[C@H](O)C5O)C</smiles> is Luteolin rutinoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC(=O)CCCCC(=O)OC</smiles> is Dimethyl adipate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2C(CC([O-])=O)=O)[H])[H])O</smiles> is major microspecies at pH 7.3. It is also related to or classified as primary alcohol . It is also related to or classified as zwitterion . It is also related to or classified as organic heterohexacyclic compound, indole alkaloid cation.
The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is conjugate base of bkas#28-CoA. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C(NCN)C[C@H](N)CCCN</smiles> is Bellenamine. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]P(O)(=O)OP([H])([O-])=O</smiles> is A monovalent inorganic anion obtained by deprotonation of one of the two OH groups in diphosphoniic acid. It is a conjugate acid of diphosphonate(2-). It is also related to or classified as phosphorus oxoanion, monovalent inorganic anion.
The molecule <smiles>O=C1N([C@H](C(=O)O[C@H]([C@@H]([C@H](OC(=O)C)[C@H](C=C([C@H]([C@@H](C=C1)C)OC(=O)C)C)C)C)C)CC2=CC=CC=C2)C</smiles> is Torrubiellutin B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)CC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)N2C=NC3=C(N)N=CN=C23)O[C@@H]4O[C@@H](C)[C@H](O)C[C@H]4O</smiles> is coA ester of bkas#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>O=C1N2[C@H](C(=O)N[C@H]1CCCN=C(N)N)CCC2</smiles> is CI-4. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](CCCCCCCCCCCC(=O)CC([O-])=O)O[C@@H]1O[C@@H](C)[C@H](O)C[C@H]1O</smiles> is conjugate base of bkas#28. It is also related to or classified as organic molecular entity.
The molecule <smiles>[O-]C(=O)C(F)F</smiles> is A monocarboxylic acid anion that is obtained by removal of a proton from the carboxylic acid group of difluoroacetic acid. Its functional parent is acetate. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as organofluorine compound .