mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C=1C=2C(C[NH3+])=CNC2C=CC1)C</smiles> is an organic cation obtained by protonation of the amino group of 4-methoxy-3-indolylmethylamine. It has the role of Arabidopsis thaliana metabolite. It is a conjugate acid of 4-methoxy-3-indolylmethylamine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CNCC[C@@H](C1=CC=CS1)OC2=CC=CC3=CC=CC=C32.Cl</smiles> is a duloxetine hydrochloride in which the duloxetine moiety has S configuration. It has a role as an antidepressant. It contains a (S)-duloxetine.
The molecule <smiles>CCCCCC/C=C/CCCC/C=C\\CCCC(=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 an octadecadienoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (5Z,11E)-octadecadienoyl-CoA; major species at pH 7.3. It is a conjugate base of a (5Z,11E)-octadecadienoyl-CoA.
The molecule <smiles>COc1cc(CC=C)cc(C)c1O</smiles> is A phenylpropanoid consisting of eugenol having a methyl substituent at the 6-position. Its functional parent is eugenol. It is also related to or classified as phenylpropanoid.
The molecule <smiles>C(C(O)=O)C/C=C\C/C=C\C/C=C\C\C=C/C=C/C(C/C=C\CC)=O</smiles> is an oxodocosahexaenoic acid that is (4Z,7Z,10Z,13Z,15E,19Z)-docosahexaenoic acid in which the oxo group is located at position 17. An intermediate of specialised proresolving mediators. It has the role of antineoplastic agent. It has the role of anti-inflammatory agent. It has the role of PPARalpha agonist. It has the role of PPARgamma agonist. It has the role of human xenobiotic metabolite. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of (4Z,7Z,10Z,13Z,15E,19Z)-17-oxodocosahexaenoate.  It is also related to or classified as enone . It is also related to or classified as oxodocosahexaenoic acid.
The molecule <smiles>CC(=O)NC1=CC=CC=C1OS(=O)(=O)O</smiles> is an aromatic amide that is 2-aminophenol in which one of the amino hydrogens has been replaced by an acetyl group and the phenolic hydrogen replaced by a sulfo group. It is an aryl sulfate, a member of acetamides and an aromatic amide. It derives from a 2-aminophenol. It is a conjugate acid of a 2-acetamidophenol sulfate(1-).
The molecule <smiles>CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO</smiles> is a member of the class of benzimidazoles that is 1-methyl-1H-benzimidazole which is substituted at positions 4, 5, and 6 by fluorine, (4-bromo-2-chlorophenyl)amino, and N-(2-hydroxyethoxy)aminocarbonyl groups, respectively. It is a MEK1 and MEK2 inhibitor. It has a role as an EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor, an antineoplastic agent and an anticoronaviral agent. It is a member of benzimidazoles, a hydroxamic acid ester, a member of monochlorobenzenes, a member of bromobenzenes, an organofluorine compound and a secondary amino compound.
The molecule <smiles>O[C@]12[C@@]([C@H](CC1)C([C@H](O)C[C@@H](C(C)C)C)=C)(CC[C@@]3([C@@]4([C@@](C[C@@H](O)[C@@H](O)C4)(C(=O)C=C23)[H])C)[H])C</smiles> is Polyporusterone D. It has the role of androgen. It is also related to or classified as 3-hydroxy steroid.
The molecule <smiles>C(C(C([2H])([2H])[2H])([2H])N([H])[H])(=O)O[H]</smiles> is A deuterated compound that is alanine in which each of the four hydrogens attached to carbon atoms have been replaced by deuterium. It is also related to or classified as alanine . It is also related to or classified as deuterated compound.
The molecule <smiles>C1C(C=C(C(C1(C)C)(/C=C/C(=C/C(=O)O)/C)O)C)O</smiles> is an apo carotenoid sesquiterpenoid that is 2-trans-abscisic acid in which the keto group at position 4' has been reduced to the corresponding alcohol. It has the role of Arabidopsis thaliana metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as tertiary allylic alcohol . It is also related to or classified as apo carotenoid sesquiterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC1=C(C(=NO1)C(=O)NC2=C(C3=C(S2)CCCC3)C#N)[N+](=O)[O-]</smiles> is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-5-methyl-4-nitro-3-isoxazolecarboxamide. It is also related to or classified as heteroarene . It is also related to or classified as aromatic amide.
The molecule <smiles>CCOC(C)C(=O)C(O)O</smiles> is A butanone derivative having two hydroxy substituents at the 1-position and an ethoxy substituent at the 3-position. It has the role of antiinfective agent.  It is also related to or classified as aldehyde hydrate . It is also related to or classified as butanone.
The molecule <smiles>CC1=CC=C(C=C1)C2=C3C(C(=C(OC3=NN2)N)C#N)C4=CC=C(C=C4)OC(=O)N5CCOCC5</smiles> is 4-morpholinecarboxylic acid [4-[6-amino-5-cyano-3-(4-methylphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] ester. It is also related to or classified as pyranopyrazole, ring assembly.
The molecule <smiles>CCCCCCCC/C=C/C/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 polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate OH groups of (2E,5E)-tetradecadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-) and a long-chain fatty acyl-CoA(4-). It is a conjugate base of a (2E,5E)-tetradecadienoyl-CoA.
The molecule <smiles>C(C([O-])=O)CCCC/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is A docosanoid anion that is the conjugate base of (7Z,10Z,14E,16Z,19Z)-13-oxodocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.    It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion, oxo fatty acid anion, polyunsaturated fatty acid anion.
The molecule <smiles>CC#CC(N1CC[C@@](C1)([H])N2C=3C(=C(N)N=CN3)N(C4=CC=C(C=C4)OC5=CC=CC=C5)C2=O)=O</smiles> is tirabrutinib is an orally available formulation containing an inhibitor of Bruton agammaglobulinemia tyrosine kinase (BTK), with potential antineoplastic activity. Upon administration, tirabrutinib covalently binds to BTK within B cells, thereby preventing B cell receptor signaling and impeding B cell development. As a result, this agent may inhibit the proliferation of B cell malignancies. It is also related to or classified as organic molecular entity.
The molecule <smiles>[H][C@@]12CC[C@](O)(C(C)=O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C</smiles> is A 17alpha-hydroxy steroid that is 3alpha-hydroxy-5beta-pregnan-20-one carrying an additional hydroxy group at position 17alpha. It has the role of human urinary metabolite.   It is also related to or classified as 3alpha-hydroxy steroid .  It is also related to or classified as C21-steroid . It is also related to or classified as 17alpha-hydroxy steroid, corticosteroid hormone, 20-oxo steroid.
The molecule <smiles>C[O]</smiles> is an  organic radical derived from  methanol. Its functional parent is methanol. It is also related to or classified as organic radical.
The molecule <smiles>O=C1C(C(=O)CC(C1)O)=C(O)CCC</smiles> is Ab-5046-A. It is also related to or classified as enol . It is also related to or classified as enone .
The molecule <smiles>C\C=C(/C)C(=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)n1cnc2c(N)ncnc12</smiles> is tetraanion of 2-methylcrotonoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as 2-methylbut-2-enoyl-CoA(4-) .
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)[O-]</smiles> is a hexacosapentaenoate that is the conjugate base of (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of an (11Z,14Z,17Z,20Z,23Z)-hexacosapentaenoic acid.
The molecule <smiles>[O-]C(=O)C(CCCC(C)C)C</smiles> is A methyl-branched fatty acid anion that is the conjugate base of 2,6-dimethylheptanoic acid, arising from the deprotonation of the carboxy group. It is also related to or classified as medium-chain fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>[C@H]1([C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=3[C@@]4([C@]([C@]5([C@@]([C@@H](O)CC5)(CC4)C)[H])(CCC3C=C2O)[H])[H])O)O)O)C(=O)[O-]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 2-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CC(C)C(=C)C/C=C(/C)\\C=O</smiles> is a hexadienal that is hexa-2,5-dienal substituted by a an isopropyl group at position 5 and a methy group at position 2 (the 2Z-stereoisomer).
The molecule <smiles>C(C([O-])=O)C/C=C\C/C=C\C/C=C\CC(/C=C/C=C\C/C=C\CC)=O</smiles> is an oxodocosahexaenoate that is the conjugate base of (4Z,7Z,10Z,14E,16Z,19Z)-13-oxodocosahexaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as oxodocosahexaenoate.
The molecule <smiles>CC[C@]1(C[C@@H](C2=C([C@H]1C(=O)OC)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4OC)O)O[C@H]5C[C@@H]([C@@H]([C@@H](O5)C)O)N)O</smiles> is an anthracycline that is aklavinone having a 3-amino-2,3,6-trideoxy-alpha-L-lyxo-hexopyranosyl residue and a methyl group attached as positions 4 and 7 respectively. It has a role as a metabolite. It is an aminoglycoside, an anthracycline antibiotic, a deoxy hexoside, a monosaccharide derivative, an aromatic ether, a methyl ester and an acenoquinone. It derives from an aklavinone. It is a conjugate base of a 4-O-methylrhodomycin D(1+).
The molecule <smiles>O1CC23C4C5(C(C2C(CCC3)(C1=O)C)C(O)=O)CC(O)(CC4)C(C5O)=C</smiles> is Gibberellin A101. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>O=C1OC2=C(C=CC(=C2C)O[C@@H]3OC([C@H](OC)[C@H]([C@H]3O)OC(=O)N)(C)C)C(=C1NC(=O)C4=CC5=C(OC(C)(C)CC5)C=C4)O</smiles> is Coumabiocin C.  It is also related to or classified as glycoside . It is also related to or classified as coumarins.
The molecule <smiles>C1CCC(C1)C#CC2=CC=C(C=C2)[C@H]3[C@@H]4CN(CCCCN4[C@H]3CO)S(=O)(=O)C5=CC=CC=C5</smiles> is [(8R,9S,10R)-6-(benzenesulfonyl)-9-[4-(2-cyclopentylethynyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(=O)CC(=O)CC(=O)O</smiles> is a dioxo monocarboxylic acid comprising hexanoic acid with the two oxo groups placed at the 3- and 5-positions. It is a dioxo monocarboxylic acid and a beta-diketone. It is a conjugate acid of a triacetate(1-).
The molecule <smiles>O=C(O)C1=CC=C(NC(C2=CC3=C(C(C)(C)C(C3(C)C)=O)C=C2)=O)C=C1</smiles> is bMS 753 is an isotype-selective retinoic acid receptor alpha (RARalpha) agonist. It is also related to or classified as organic molecular entity.
The molecule <smiles>C=1(/C=C/2\NC(=O)C(=C2C=C)C)NC(=C(C1C)CCC([O-])=O)/C=C/3\N=C(/C=C/4\NC(C(=C4C)C=C)=O)C(=C3CCC([O-])=O)C</smiles> is dicarboxylate anion of biliverdin; major species at pH 7.3. It has the role of human metabolite. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(=O)CCC/C=C\C[C@@H]4[C@@H](/C=C/[C@@H](O)CCCCC)[C@@H](C[C@@H]4O)O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is prostaglandin F2alpha-CoA(4-). It is also related to or classified as acyl-CoA(4-) . It is also related to or classified as organic molecular entity.
The molecule <smiles>CON1C=C(C=2C1=CC=CC2)CN=C=S</smiles> is A member of the class of indoles that is 1H-indole carrying methoxy and isothiocyanatomethyl substituents at positions 1 and 3 respectively. It has the role of Arabidopsis thaliana metabolite.  It is also related to or classified as isothiocyanate . It is also related to or classified as indoles.
The molecule <smiles>C(C([O-])=O)CCCC\C=C/C=C/C=C/C1C(C/C=C\C/C=C\CC)O1</smiles> is A docosanoid anion that is the conjugate base of (7Z,9E,11E,16Z,19Z)-13,14-epoxydocosapentaenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3.  It is also related to or classified as long-chain fatty acid anion . It is also related to or classified as docosanoid anion.
The molecule <smiles>CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@@]5([C@H]6[C@H]4OC[C@@]6(C=CC5=O)C)C)CC(=O)OC)C</smiles> is a limonoid isolated from Azadirachta indica. It has a role as an antineoplastic agent and a plant metabolite. It is an organic heteropentacyclic compound, a cyclic terpene ketone, an enone, a member of furans, a limonoid and a methyl ester.
The molecule <smiles>[H][C@]1(C[C@H](N(C1)C(=O)CP(O)(=O)CCCCc1ccccc1)C(O)=O)C1CCCCC1</smiles> is A phosphinic acid-containing N-acyl derivative of (4S)-cyclohexyl-L-proline. An inhibitor of angiotensin converting enzyme (ACE), it is used as the phosphinate ester pro-drug fosinopril for treatment of hypertension and chronic heart failure. It has the role of EC 3.4.15.1 (peptidyl-dipeptidase A) inhibitor. It has the role of antihypertensive agent. It is also related to or classified as phosphinic acids, L-proline derivative.
The molecule <smiles>[H][C@]12C[C@H](O)[C@H](C)[C@@]1([H])[C@@H](OC=C2C(O)=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A cyclopentapyran that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1, 6 and 7 by beta-D-glucosyloxy, hydroxy and methyl groups respectively. It has the role of plant metabolite. It is a conjugate acid of loganate. It is also related to or classified as glucoside, cyclopentapyran, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC(C)C(=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)n1cnc2c(N)ncnc12</smiles> is A short chain fatty acyl-CoA(4-) that is the tetraanion of 2-methylbutanoyl-CoA, arising from deprotonation of phosphate and diphosphate functions. It has the role of human metabolite. It is also related to or classified as short chain fatty acyl-CoA(4-) . It is also related to or classified as methyl-branched fatty acyl-CoA(4-).
The molecule <smiles>O=C1C=2C(O[C@H]([C@@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S,3S)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-4H-2,3-dihydronaphtho[2,3-b]pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O=C(O)/C=C/C1=CC=C(OCC=C=C)C=C1</smiles> is But-2,3-dienyl ether of p-hydroxycinnamic acid. It is also related to or classified as cinnamic acids.
The molecule <smiles>CCCC1=CC2=C(CO1)C(=O)[C@]([C@@H](C2)O)(C)OC(=O)C3=C(C(=C(C=C3C)O)O)OC</smiles> is an azaphilone that is 5,6,7,8-tetrahydro-1H-isochromene substituted by a hydroxy group at position 6, a methyl group at position 7, an oxo group at position 8, a propyl group at position 3 and a (3,4-dihydroxy-2-methoxy-6-methylbenzoyl)oxy group at position 7. It has been isolated from Penicillium commune. It has a role as a Penicillium metabolite. It is an aromatic ether, an azaphilone, a benzoate ester, a member of isochromenes and a member of catechols.
The molecule <smiles>C1[C@@H]2[C@@H](C2[NH3+])CN1C3=C(C=C4C(=O)C(=CN(C4=N3)C5=C(C=C(C=C5)F)F)C(=O)O)F</smiles> is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a trovafloxacin.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(C(CCCCCCCCCCCCCCCC)C)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is 2-methylstearoyl-CoA(4-). Its functional parent is 2-methyloctadecanoate. It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>C1[C@]2([C@]3([C@@](C4=C(C=C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)[O-])O)O)O)C(=C4)O)CC3)(CC[C@@]2([C@@H](O)C1)C)[H])[H])[H]</smiles> is A steroid glucuronide anion that is the conjugate base of 2-hydroxy-17beta-estradiol 3-O-(beta-D-glucuronide) arising from deprotonation of the carboxylic acid function; major species at pH 7.3.  It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as beta-D-glucosiduronate . It is also related to or classified as steroid glucosiduronic acid anion.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCC[C@H](CC(=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)O</smiles> is a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,13Z)-3-hydroxydocosenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, a long-chain fatty acyl-CoA, an unsaturated fatty acyl-CoA and an 11,12-saturated fatty acyl-CoA. It is a conjugate acid of a (3R,13Z)-3-hydroxydocosenoyl-CoA(4-).
The molecule <smiles>CC(C)CCCCC(=O)N[C@@H](CCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCN)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@H](CCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CCN)NC1=O)[C@@H](C)O</smiles> is A polymyxin having a 6-methylheptanoyl group at the amino terminus. It is also related to or classified as polymyxin.
The molecule <smiles>OC(CCCCCC1C(/C=C/C=C/C=C\C=C\C(C/C=C\CC)O)O1)=O</smiles> is A docosanoid that is (9E,11E,13Z,15E,19Z)-docosapentaenoic acid carrying an epoxy group across positions 7 and 8 as well as a hydroxy substituent at position 17.  An intermediate of specialised proresolving mediators. It has the role of human xenobiotic metabolite. It is a conjugate acid of 7,8-epoxy,17-hydroxy-(9E,11E,13Z,15E,19Z)-docosapentaenoate.    It is also related to or classified as long-chain fatty acid . It is also related to or classified as docosanoid, hydroxy polyunsaturated fatty acid, epoxy fatty acid.
The molecule <smiles>[NH3+]C1(CC1)C([O-])=O</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of 1-aminocyclopropanecarboxylic acid; major species at pH 7.3. It has the role of plant metabolite. It is a conjugate acid of 1-aminocyclopropanecarboxylate. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>O1C[C@]23[C@]4([C@@]5([C@H]([C@@]2([C@]([C@@H](O)CC3)(C1=O)C)[H])C([O-])=O)C[C@@](O)(CC4)C(C5)=C)[H]</smiles> is Gibberellin A38. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC(C)OC(=O)C(C)(C)OC1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)Cl</smiles> is a chlorobenzophenone that is (4-chlorophenyl)(phenyl)methanone substituted by a [2-methyl-1-oxo-1-(propan-2-yloxy)propan-2-yl]oxy group at position 1 on the phenyl ring. It has a role as an antilipemic drug, an environmental contaminant and a xenobiotic. It is a chlorobenzophenone, a member of monochlorobenzenes, an aromatic ether and an isopropyl ester. It derives from a benzophenone.
The molecule <smiles>CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN4CCN(CC4)CCO)C=C1.C(=C\\C(=O)O)\\C(=O)O.C(=C\\C(=O)O)\\C(=O)O</smiles> is a maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid. It has a role as a phenothiazine antipsychotic drug. It contains an acetophenazine.
The molecule <smiles>O1C(O)(C(=O)CCCCCCC/C=C/C/C=C/CC=C)C(OC)=CC1=O</smiles> is 5-Hydroxy-4-methoxy-5-(1-oxo-9,12,15-hexadecatrienyl)-2(5H)-furanone. It is also related to or classified as ketone . It is also related to or classified as carboxylic ester .
The molecule <smiles>[O-]C(C(CCCCCCCCCCCCCCCC)C)=O</smiles> is A 2-methyl fatty acid anion that is the conjugate base of 2-methyloctadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as fatty acid anion 19:0 . It is also related to or classified as 2-methyl fatty acid anion . It is also related to or classified as long-chain fatty acid anion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC(=O)CC2C=3C(NC2=O)=CC=CC3)CO</smiles> is an O-acyl carbohydrate obtained by formal condensation of the carboxy group of 2-oxindole-3-acetic acid with the anomeric hydroxy group of beta-D-glucose. It has the role of Arabidopsis thaliana metabolite. Its functional parent is 2-oxindole-3-acetic acid. It is also related to or classified as beta-D-glucoside . It is also related to or classified as oxindoles, O-acyl carbohydrate.
The molecule <smiles>CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)COP(=O)(O)O)OP(=O)(O)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=NC4=O)N)C)O.C1[C@@H]([C@H](O[C@H]1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)O[C@H]4C[C@@H](O[C@@H]4COP(=O)(O)O)N5C=NC6=C5N=C(NC6=O)N)O</smiles> is a double-stranded DNA polynucleotide consisting of in one strand a repeating unit of thymidine and 5-methyldeoxycytosine residues, with in a complementary strand a repeating unit of deoxyguanosine and deoxyadenosine residues, all residues in each strand being connected by 3'->5' phosphodiester linkages. It contains a poly[d(Tm(5)C)] and a poly[d(GA)].
The molecule <smiles>[H]C(=O)C[C@H]([NH3+])C([O-])=O</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxylic acid group to the amino group of L-aspartic acid 4-semialdehyde. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>[C@@]12([C@]3([C@](C[C@@]1([C@]4([H])CC[C@H]([C@]4(C3)[H])C)C=O)(C=C2C(C)C)[H])CO[C@]5([C@H]([C@@H]([C@@H]([C@H](O5)C)O)O)O)[H])C([O-])=O</smiles> is A 3-oxo monocarboxylic acid anion that is the conjugate base of 4'-O-demethylsordarin, arising from deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 3-oxo monocarboxylic acid anion .
The molecule <smiles>CC1=CSC(=C1N([C@H](C)COC)C(=O)CCl)C</smiles> is a 2-chloro-N-(2,4-dimethylthiophen-3-yl)-N-[(2R)-1-methoxypropan-2-yl]acetamide that has R configuration. It is the inactive enantiomer; its (active) enantiomer is the herbicide known as dimethenamid-P; the racemate is the herbicide dimethenamid. It is an enantiomer of a dimethenamid-P.
The molecule <smiles>C[C@@]1([H])[C@]([C@@](C[C@@]([H])(O1)O[C@]2(C[C@@](CC=3C2=C(C4=C(C(C=5C=CC=C(C5C4=O)OC)=O)C3O)O)(C(CO)=O)O)[H])([H])N)([H])O.Cl</smiles> is epirubicin hydrochloride. It has the role of antineoplastic agent. It is also related to or classified as anthracycline .
The molecule <smiles>[H][C@]1(C[C@H](CCN1CC1=C(OC)C=C(C)C2=C1C=CN2)OCC)C1=CC=C(C=C1)C(O)=O</smiles> is A member of the class of indoles that is 1H-indole substituted by [(2S,4S)-2-(4-carboxyphenyl)-4-ethoxypiperidin-1-yl]methyl, methoxy, and methyl groups at positions 4, 5, and 6, respectively. It is a potent inhibitor of complement factor B (IC50 = 10nM) with potential immunomodulatory activity. It has the role of complement factor B inhibitor. It has the role of immunomodulator.       It is also related to or classified as ether . It is also related to or classified as benzoic acids, indoles, monocarboxylic acid, piperidines, diether, tertiary amino compound.
The molecule <smiles>O/N=C\C1=C(O)C(=NC=C1CO)C</smiles> is 3-hydroxy-5-(hydroxymethyl)-2-methylisonicotinaldehyde oxime. It is also related to or classified as aldoxime . It is also related to or classified as hydroxypyridine, methylpyridines.
The molecule <smiles>CCCNC(=O)NC[C@H]1[C@@H]([C@H](N1C(=O)C)CO)C2=CC=C(C=C2)C3=CCCCC3</smiles> is 1-[[(2R,3S,4S)-1-acetyl-3-[4-(1-cyclohexenyl)phenyl]-4-(hydroxymethyl)-2-azetidinyl]methyl]-3-propylurea. It is also related to or classified as benzenes, ring assembly, azetidines.