mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3CC[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 15 and 22 (the 15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC[C@@H]1[C@H](/C=C(/C=C/C(=O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](CC(=O)O1)O)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C)O[C@H]3C[C@@]([C@H]([C@@H](O3)C)O)(C)O)N(C)C)O)CC=O)C)\\C)CO[C@H]4[C@@H]([C@@H]([C@@H]([C@H](O4)C)O)OC)OC</smiles> is a macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups. It is found naturally as a fermentation product of Streptomyces fradiae. It has a role as a bacterial metabolite, an allergen, a xenobiotic and an environmental contaminant. It is an aldehyde, a disaccharide derivative, an enone, a leucomycin, a monosaccharide derivative and a macrolide antibiotic. It derives from a tylactone. It is a conjugate base of a tylosin(1+).
The molecule <smiles>O(C=1C(O)=C(CCC=O)C=CC1)C</smiles> is 3-(2-hydroxy-3-methoxyphenyl)propanal. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCN</smiles> is a two-carbon primary aliphatic amine. It has a role as a human metabolite. It is a conjugate base of an ethylaminium.
The molecule <smiles>[H][C@]1(CCC2=C(C)CC[C@@]3(C)CC[C@@H](C)[C@H](C)[C@@]23[H])C(C)=CC[C@@]2([H])C(C)(C)[C@@H](O)CC[C@]12C</smiles> is A triterpenoid that is (2S)-1,2,3,4,4a,5,8,8a-octahydronaphthalen-2-ol substituted by methyl groups at the 1, 1, 4a, and 6 positions and substituted at position 5 by a 2-[(4aR,7R,8S,8aR)-2,4a,7,8-tetramethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalen-1-yl]ethyl group.  It is also related to or classified as secondary alcohol . It is also related to or classified as triterpenoid . It is also related to or classified as octahydronaphthalenes.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)N[C@@H](CC1=CC=CC=C1)C(=O)O</smiles> is an N-acyl-L-phenylalanine resulting from the formal condensation of the carboxy group of oleic acid with the amino group of L-phenylalanine. It is a N-acyl-L-phenylalanine and a fatty amide. It derives from an oleic acid. It is a conjugate acid of a N-oleoyl-L-phenylalaninate.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](CC[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> is A hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 15 and 22 (the  3beta,15alpha-stereoisomer). It has been isolated from Aschersonia species and Hypocrella species. It has the role of fungal metabolite. It is also related to or classified as diol .  It is also related to or classified as acetate ester . It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)NCC(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CC(=O)N)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC1=CNC=N1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)O)NC(=O)CNC(=O)[C@H](C(C)C)N</smiles> is a 43-membered microcin composed of Val, Gly, Ile, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Gly, Ser, Cys, Gly, Gly, Gln, Gly, Gly, Gly, Cys, Gly, Gly, Cys, Ser, Asn, Gly, Cys, Ser, Gly, Gly, Asn, Gly, Gly, Ser, Gly, Gly, Ser, Gly, Ser, His and Ile residues joined in sequence. It has a role as a DNA synthesis inhibitor. It derives from a mature microcin B18 zwitterion.
The molecule <smiles>OC(=O)C(=O)\C=C\c1sc2ccccc2c1O</smiles> is A 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid in which the acyclic double bond has E-geometry. It is a conjugate acid of trans-4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoate. It is also related to or classified as 4-(3-hydroxy-1-benzothiophen-2-yl)-2-oxobut-3-enoic acid .
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3[C@H]4[C@]5(CC[C@H]([C@@]([C@@H]4[C@H]1O)(O5)O)O)C)C)CC(C)C</smiles> is Flavichalasine E. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>[H][C@@]12CC[C@]3([H])[C@@]4(C)CC[C@@](C)(CCC=C(C)C)C[C@]4(C)CC[C@@]3(C)[C@@]11CC[C@H](O1)C2(C)C</smiles> is A pentacyclic triterpenoid that is perhydrochrysene which is substituted by methyl groups at positions 1, 1, 4bbeta, 6aalpha, 8beta and 10abeta positions, by a 4-methylpent-3-enyl group at the 8alpha position, and with a beta-oxygen bridge between the 2 and the 4a positions. It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,8Z,11Z,14Z)-icosatetraenoyl-CoA.
The molecule <smiles>C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)OC(=O)/C=C\\C7=CC=C(C=C7)O</smiles> is a pentacyclic triterpenoid that is the diester obtained by the global condensation of the hydroxy groups of (3beta)-3,27-dihydroxyolean-12-en-28-oic acid with trans-4-coumaric acid and cis-4-coumaric acid respectively. It is isolated from the dried leaves of Ilex asprella and exhibits significant toxicity against KB (epidermoid carcinoma of the nasopharynx) and RPMI-7951 (melanoma) cell lines. It has a role as a metabolite and an antineoplastic agent. It is a diester, a monocarboxylic acid and a pentacyclic triterpenoid. It derives from a (3beta)-3,27-dihydroxyolean-12-en-28-oic acid, a trans-4-coumaric acid and a cis-4-coumaric acid.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 3, 15 and 22 respectively (the (3beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite.   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>CCC[NH2+]CC(COC1=CC=CC=C1C(=O)CCC2=CC=CC=C2)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of propafenone. It is a conjugate acid of a propafenone.
The molecule <smiles>O[C@H]1[C@@H](OP(O)(O)=O)[C@H](O)[C@@H](OP(O)(O)=O)[C@H](OP(O)(O)=O)[C@H]1OP(O)(O)=O</smiles> is A myo-inositol tetrakisphosphate having the four phosphates placed in the 1-, 3-, 4- and 5-positions. It has the role of mouse metabolite. Its functional parent is myo-inositol. It is a conjugate acid of 1D-myo-inositol 1,3,4,5-tetrakisphosphate(8-). It is also related to or classified as myo-inositol tetrakisphosphate.
The molecule <smiles>[H][C@]1(CC2=N\C(=C/c3[nH]c(\C=C4NC(=O)C(C)=C/4C=C)c(C)c3CCC(O)=O)\C(CCC(O)=O)=C2C)NC(=O)C(C=C)=C1C</smiles> is 15,16-dihydrobiliverdin. Its functional parent is biliverdin. It is a conjugate acid of 15,16-dihydrobiliverdin(2-). It is also related to or classified as bilins.
The molecule <smiles>[H][C@@]12CC[C@H](O)C(C)(C)C1=CC[C@@]1([H])[C@@]2(C)CC[C@@]2(C)[C@]3([H])CC(C)(C)CC[C@]3(C)CC[C@]12C</smiles> is A pentacyclic triterpenoid that is picene which has been fully hydrogenated except for a double bond between the 4a and 5 positions and is substituted by methyl groups at the 4, 4, 6bbeta, 8abeta, 11, 11, 12balpha and 14bbeta positions, and by a hydroxy group at the 3beta position.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentacyclic triterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\[C@H](CCCC(=O)[O-])O</smiles> is an icosanoid anion that is the conjugate base of 5(S)-HETE, obtained by deprotonation of the hydroxy group; major species at pH 7.3. It is a polyunsaturated fatty acid anion, a long-chain fatty acid anion, an icosanoid anion, a hydroxy fatty acid anion and a HETE anion. It is a conjugate base of a 5(S)-HETE.
The molecule <smiles>CC(C)(O)[C@H]1CC[C@@]2(C)[C@H]1C[C@H](O)[C@]1(C)[C@@H]2CC[C@@H]2[C@@]3(C)CCCC(C)(C)[C@@H]3C[C@H](O)[C@@]12C</smiles> is A  hopanoid that is hopane substituted by hydroxy groups at positions 7, 15 and 22 respectively (the 7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite.   It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>O=C(O)[C@@]12[C@H]([C@@H](C(C)C)CC1)C[C@]3(O)C(=C4[C@H]([C@H](C)CC4)CC[C@@H]([C@H]3C2)C)C</smiles> is Sesterfisheric acid. It is a conjugate acid of sesterfisherate. It is also related to or classified as sesterterpenoid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is a 2,3-trans-enoyl(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA; major species at pH 7.3. It is a conjugate base of a (2E,17Z,20Z,23Z,26Z)-dotriacontapentaenoyl-CoA.
The molecule <smiles>[H][C@]12CCCC(=O)N1C[C@H]1C[C@@H]2CN2CC[C@H](O)C[C@]12[H]</smiles> is 13-hydroxylupanine. Its functional parent is lupanine. It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>[H][C@@]1(CC\C(C)=C\CCC2=C(C)CC[C@@]3(C)CCC(C)(C)C[C@@]23[H])C(=C)CC[C@H](O)C1(C)C</smiles> is A tricyclic triterpenoid formed probably by cyclisation of (3S)-2,3-epoxy-2,3-dihydrosqualene to form an olean-13-yl cation with subsequent cleavage of the 8-14 and 9-10 bonds. It is also related to or classified as octahydronaphthalenes, tricyclic triterpenoid.
The molecule <smiles>CC1=C(C(=O)C2=CC=CC=C2C1=O)C/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(C)C</smiles> is a menaquinone whose side-chain contains seven isoprene units in an all-trans-configutation. It has a role as a Mycoplasma genitalium metabolite.
The molecule <smiles>CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@]4(C)CC[C@@H]([C@@H]4C[C@H](O)[C@@]32C)C(C)(C)O)C1(C)C</smiles> is A  hopanoid that is hopane substituted by an acetoxy group at position 3 and hydroxy groups at positions 7, 15 and 22 respectively (the 3beta,7beta,15alpha-stereoisomer). It has been isolated from Hypocrella species. It has the role of fungal metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as hopanoid . It is also related to or classified as pentacyclic triterpenoid, triol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(C(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)COP(=O)(O)OC3[C@@H]([C@H](C([C@H]([C@H]3O)O)O)O)O)O)O)O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O)O)O</smiles> is an inositol phosphomannosylinositol phosphoceramide compound having a hexacosanoyl group attached to the ceramide nitrogen, hydroxylation at C-4 of the long-chain base, and hydroxylation at C-2 and C-3 of the very-long-chain fatty acid. It derives from a Man-beta1-2-Ins-1-P-Cer(t20:0/2,3-OH-26:0).
The molecule <smiles>OCC(O)C(O)C(O)=O</smiles> is 2,3,4-trihydroxybutanoic acid. It is also related to or classified as hydroxybutyric acid, tetronic acid.
The molecule <smiles>CC1=C(C2=C(C(=C1O)O)C(=O)C(=O)C(=C2O)C)O</smiles> is a naphthoquinone that is 1,4-naphthoquinone substituted by hydroxy groups at positions 2, 5, 7,and 8 and methyl groups at positions 3 and 6. It is isolated from surface cultures of Aureobasidium and acts as a protease inhibitor. It has a role as a metabolite, a protease inhibitor and an antibacterial agent. It is a member of phenols and a hydroxy-1,4-naphthoquinone.
The molecule <smiles>C(\C/C=C\C/C=C\C=C\[C@H](CCC(O)=O)OO)=C\C=C\[C@H](O)C/C=C\CC</smiles> is A hydroperoxy fatty acid that is (5E,7Z,10Z,13Z,15E,19Z)-docosa-5,7,10,13,15,19-hexaenoic acid carrying a hydroperoxy group at the 4S-position and a hydroxy group at the 17R-position. It has the role of metabolite. It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as hydroxydocosahexaenoic acid.
The molecule <smiles>C[NH2+][C@@H](CCSC)C([O-])=O</smiles> is zwitterionic form of N-methyl-L-methionine arising from transfer of a proton from the carboxy to the amino group; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>C1[C@H](O)C(C)(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H]</smiles> is A fernane-type skeleton with a Delta7 double bond. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(CN1C2=CC=CC=C2SC3=CC=CC=C31)[NH+](C)C</smiles> is an ammonium ion that results from the protonation of the dimethyl-substituted nitrogen of promethazine. It is a conjugate acid of a promethazine.
The molecule <smiles>C(/C=C/C=C(C)C)(=C\C=C\C(=C\C=C\C=C(\C=C\C=C(\C=C\C=C(\C([O-])=O)/C)/C)/C)\C)\C</smiles> is A monocarboxylic acid anion that is the conjugate base of 4,4'-diapolycopen-4-oic acid; obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>O(C1[C@H](O)C(O[C@@H](OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C=C4)[C@@H]1O)CO)[C@@H]5OC([C@@H](OC(=O)C)C(O)C5O)COC(=O)C</smiles> is Isorhamnetin 3-(4''',6'''-diacetylglucosyl) (1->3)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>Cl.Cl.[H]C(CNCCNS(=O)(=O)C1=CC=CC2=C1C=CN=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is A hydrochloride salt prepared from N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide and two equivalents of hydrogen chloride. It has the role of EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>[C@@H]1([C@H](O)[C@](C(=O)[O-])(C)[C@]2([C@@](C1)(C)[C@]3(CC[C@@]4([C@](C3=CC2)(C)CC[C@]5([C@]4(CC[C@@H]5C(C)C)[H])C)C)[H])[H])O</smiles> is major microspecies at pH 7.3. Its functional parent is 4beta-carboxyl motiol. It is also related to or classified as triterpenoid .
The molecule <smiles>CC(=O)N[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)O[C@@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O)O)O</smiles> is the N-glycosyl compound formed from the trisaccharide alpha-D-Gal-(1->3)-beta-D-Gal-(1->4)-beta-D-Glc by replacement of the OH at the anomeric centre of the glucose residue by an acetylamino group.
The molecule <smiles>C(\C=C\C=C(C)C)(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C=C(/C=O)\C)\C)\C)/C)/C</smiles> is an apo carotenoid triterpenoid that is 4,4'-diapolycopene in which one of the terminal methyl groups has been replaced by a formyl group. It has the role of bacterial metabolite.  It is also related to or classified as enal . It is also related to or classified as apo carotenoid triterpenoid.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C3=C(OC(=CC3=O)C4=C(OC)C(OC)=CC=C4)C(OC)=C(OC)C2)CO</smiles> is 5-Hydroxy-7,8,2',3'-tetramethoxyflavone 5-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CCO.C1=CC=C(C(=C1)N)S/C(=C(/C(=C(/SC2=CC=CC=C2N)\\N)/C#N)\\C#N)/N</smiles> is an addition compound obtained by combining equimolar amounts of (2Z,3Z)-bis{amino[(2-aminophenyl)sulfanyl]methylidene}butanedinitrile (U0126) and ethanol. An inhibitor of mitogen-activated protein kinase that also exhibits anti-cancer properties. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an apoptosis inducer, an antineoplastic agent, an antioxidant, an osteogenesis regulator and a vasoconstrictor agent. It contains an U0126.
The molecule <smiles>C1C(=O)O[C@](CC[C@H]1C(=C)C)(O)C</smiles> is A (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one that has R configuration at position 7. Its functional parent is (1S,4R)-1-hydroxylimonen-2-one. It is also related to or classified as (4R)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one .
The molecule <smiles>C1(=C(C=C(C=C1OC)CC[NH2+]C)OC)O</smiles> is major microspecies at pH 7.3. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC=2C=C3OC(=CC(=O)C3=C(O)C2O)C4=CC=C(O)C=C4)C(OC)=O</smiles> is Scutellarin methyl ester. It is also related to or classified as glucosiduronic acid, flavonoids.
The molecule <smiles>[H]C(=O)c1ccc(O)c(OCC)c1</smiles> is A member of the class of benzaldehydes that is vanillin in which the methoxy group is replaced by an ethoxy group. It has the role of antioxidant. It has the role of flavouring agent. Its functional parent is vanillin.  It is also related to or classified as phenols . It is also related to or classified as benzaldehydes, aromatic ether.
The molecule <smiles>CC[C@@]12CC[C@@H]3[C@@H]([C@H]1CC[C@@]2(C#C)O)CCC4=CC(=O)CC[C@@H]34</smiles> is a 17alpha-hydroxy steroid and a terminal acetylenic compound. It derives from a norgestrel. It is an enantiomer of a levonorgestrel.
The molecule <smiles>C1C(=O)O[C@@](CC[C@@H]1C(=C)C)(O)C</smiles> is A (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one in which the stereocentre at position 7 has S-configuration. Its functional parent is (1R,4S)-1-hydroxylimonen-2-one. It is also related to or classified as (4S)-7-hydroxy-4-isopropenyl-7-methyloxepan-2-one .
The molecule <smiles>[H]C(C[NH2+]CCNS(=O)(=O)C1=CC=CC2=C1C=C[NH+]=C2)=C([H])C1=CC=C(Br)C=C1</smiles> is an organic cation obtained by protonation of the isoquinoline and secondary amino functions of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is a conjugate acid of N-[2-(4-bromocinnamylamino)ethyl]isoquinoline-5-sulfonamide. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>O1C2C(O)(C(O)C3=C1C=4CC(OC4C=C3)C(CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO)=C)C=6C(OC2)=CC(OC)=C(OC)C6</smiles> is 12-Dihydrodalbinol O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as rotenoid.
The molecule <smiles>[Au+3]</smiles> is gold(3+).  It is also related to or classified as monoatomic trication . It is also related to or classified as gold cation, elemental gold.
The molecule <smiles>CC[C@H]1C[C@H]2C[C@@]3([C@H]1[NH+](C2)CCC4=C3NC5=C4C=C(C=C5)OC)C(=O)OC</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of a (-)-voacangine.
The molecule <smiles>[H][C@]12CC[C@H](OC(C)=O)C=C1CC[C@]1([H])[C@]2([H])CC[C@@]2(C)[C@@]1([H])CC[C@@]2(OC(C)=O)C#C</smiles> is ethynodiol diacetate. It has the role of contraceptive drug. It has the role of synthetic oral contraceptive. It has the role of estrogen receptor modulator. Its functional parent is ethynodiol.  It is also related to or classified as terminal acetylenic compound . It is also related to or classified as steroid ester.
The molecule <smiles>CN1C=C(N=C1)CC(=O)O</smiles> is a monocarboxylic acid that is acetic acid in which one of the methyl hydrogens has been replaced by a 1-methyl-1H-imidazol-4-yl group. It has a role as a metabolite and a GABA agonist. It is a member of imidazoles and a monocarboxylic acid. It derives from an acetic acid. It is a conjugate acid of a 1-methyl-4-imidazoleacetate.
The molecule <smiles>C[C@@H](O)[C@H]([NH3+])C(O)=O</smiles> is the L-enantiomer of threoninium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of plant metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of L-threonine. It is also related to or classified as threoninium .
The molecule <smiles>ONC1=CC=C(C=C1)C([O-])=O</smiles> is A benzoate that is the conjugate base of 4-(hydroxyamino)benzoic acid resulting from the deprotonation of the carboxy group; Major species at pH 7.3. It is also related to or classified as benzoates.
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC)O)OC)O</smiles> is a disaccharide derivative consisting of alpha-L-rhamnose having a 3,6-di-O-methyl-beta-D-glucosyl residue attached at the 4-position; corresponds to the carbohydrate portion of synthetic antigens containing the Mycobacterium leprae-specific epitope.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/[C@@H](C/C=C\CC)OO</smiles> is A docosanoid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid carrying a hydroperoxy substituent at position 17R. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.  It is also related to or classified as hydroperoxy polyunsaturated fatty acid . It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid.
The molecule <smiles>N1C2=C(C3=C1C=CC(=C3)Br)CC(NC4=C2N=CC=C4)=O</smiles> is an organic heterotetracyclic compound that is 7,12-dihydropyrido[3',2':2,3]azepino[4,5-b]indole substituted at positions 6 and 9 by oxo and bromo groups respectively. It has the role of Wnt signalling activator. It has the role of EC 2.7.11.26 (tau-protein kinase) inhibitor. It is also related to or classified as lactam . It is also related to or classified as organobromine compound . It is also related to or classified as organic heterotetracyclic compound, organonitrogen heterocyclic compound.
The molecule <smiles>CCCC(=C)C</smiles> is an alkene that is pent-1-ene carrying a methyl group at position 2. It has a role as a human metabolite. It is an alkene and a volatile organic compound. It derives from a hydride of a pentane.
The molecule <smiles>C1[C@@]2(C=3CC[C@]4([C@](C3CC[C@]2(C([C@H](C1)O)(C)C)[H])(CC[C@@]4([C@H](C)CC/C(/C(C)C)=C/C)[H])C)C)C</smiles> is A tetracyclic triterpenoid that is (24Z)-24-ethylidenelanost-8-ene substituted by a hydroxy group at the 3beta position. It has the role of fungal metabolite. Its functional parent is lanosterol. It is also related to or classified as 14alpha-methyl steroid .  It is also related to or classified as 3beta-sterol . It is also related to or classified as tetracyclic triterpenoid.
The molecule <smiles>O1[C@@H](CCC2=C1C=C(O)C(=C2OC)C)C3=CC=CC=C3</smiles> is 7-Hydroxy-5-methoxy-6-methylflavan. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>CCC(=O)/C=C/C=C\\C[C@H](/C=C/C=C/C=C\\[C@H](CCCC(=O)O)O)O</smiles> is a nonclassic icosanoid that is (6Z,8E,10E,14Z,16E)-icosa-6,8,10,14,16-pentaenoic acid carrying two hydroxy groups at positions 5 and 12 as well as an oxo group at position 18. It has a role as a human xenobiotic metabolite. It is a nonclassic icosanoid, a long-chain fatty acid, an oxo fatty acid, an enone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 18-oxoresolvin E1(1-).
The molecule <smiles>[O-]C(C[C@@H](CC)O)=O</smiles> is A (3R)-3-hydroxy fatty acid anion resulting from the deprotonation of the carboxy group of (R)-3-hydroxypentanoic acid. The major species at pH 7.3. It is also related to or classified as short-chain fatty acid anion . It is also related to or classified as (3R)-3-hydroxy fatty acid anion .
The molecule <smiles>C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](COC(=O)CCCCCCCC(=O)O)O</smiles> is a 1-O-acyl-sn-glycero-3-phosphocholine obtained by formal condensation of one of the carboxy groups of azelaic acid with the 1-hydroxy group of sn-glycero-3-phosphocholine. It has a role as a plant metabolite. It derives from a nonanedioic acid.