mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CN(CC2=C1SC=C2)CC3=CC=CC=C3Cl</smiles> is a thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group. It has a role as a fibrin modulating drug, a hematologic agent, an anticoagulant, a platelet aggregation inhibitor and a P2Y12 receptor antagonist. It is a thienopyridine and a member of monochlorobenzenes.
The molecule <smiles>N[C@@H](CNC(=O)C(O)=O)C(O)=O</smiles> is an N(beta)-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. Its functional parent is propionic acid. It is a conjugate acid of N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-). It is also related to or classified as N(beta)-acyl-L-2,3-diaminopropionic acid.
The molecule <smiles>CN\\1C2=CC=CC=C2S/C1=C\\C=C/C3=CC=[N+](C4=CC=CC=C34)CCC[N+](C)(C)C.[I-].[I-]</smiles> is an unsymmetrical C3 cyanine dye having benzothiazolium-2-yl and quinolinium-4-yl substituents. It has a role as a fluorochrome. It is an organic iodide salt and a cyanine dye. It contains a To-Pro-3(2+).
The molecule <smiles>[H][C@@]12C[C@@H](O)C3=C([C@@H](O)C[C@](C)(C=C)[C@@H]3O)[C@@]1(C)CCCC2(C)C</smiles> is Sphaeropsidin E. It has the role of metabolite. It is also related to or classified as diterpenoid .
The molecule <smiles>CCC(=O)N(CC)C[C@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-38010. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)CC1=CC(=CC(=O)O1)O</smiles> is a 2-pyranone in which the hydrogens at positions 4 and 6 of 2H-pyran-2-one are replaced by hydroxy and 2-oxononadecyl groups respectively. It is a ketone, a member of 2-pyranones and a heteroaryl hydroxy compound.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2O)O)O[C@@H]3[C@H](OC([C@@H]([C@H]3O)O)O)CO)CO)O)O)O)O</smiles> is a maltotriose trisaccharide in which the glucose residue at the reducing end is in the pyranose form. It is a maltotriose trisaccharide and a glucotriose.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(C)[C@@]1([H])CC[C@@]([H])([C@](C)(O)CO)[C@@]1(CCC(=O)O1)C2)[C@H](C)C(O)=O</smiles> is A tetracyclic triterpenoid that is a rearranged pentanortriterpenoid derived from cycloartane. Isolated from the leaves and stem of Schisandra lancifolia, it exhibits anti-HIV activity. It has the role of metabolite. It has the role of anti-HIV agent. It is also related to or classified as diol .   It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid, tetracyclic triterpenoid, oxaspiro compound.
The molecule <smiles>[H+].CC1=CC2=NC3=C(C=C(C=C3)N(C)C)N=C2C=C1N</smiles> is an organic cation obtained by protonation of neutral red free base. It is a conjugate acid of a neutral red base.
The molecule <smiles>COC1=CC(=C2C=C(C(=[O+]C2=C1)C3=CC(=C(C=C3)O)OC)O)O</smiles> is an anthocyanidin cation consisting of benzopyrylium with hydroxy substituents at positions 3 and 5, a methoxy group at position 7 and a 4-hydroxy-3-methoxyphenyl group at position 2. It has a role as a plant metabolite.
The molecule <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(C[C@@H](O)[C@]12O)C=C</smiles> is Sphaeropsidin D. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>C1=CC(=CN=C1)C2=CC(=CC(=O)O2)O</smiles> is a member of the class of 2-pyranones that is 2H-pyran-2-one which has been substituted at positions 4 and 6 by hydroxy and pyridin-3-yl groups, respectively. It is a member of 2-pyranones and a member of pyridines. It is a conjugate acid of a 2-oxo-6-(pyridin-3-yl)-2H-pyran-4-olate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](CO)[C@@H](/C=C/CCCCCCCCCCCCC)O</smiles> is a N-acylsphingosine in which the ceramide N-acyl group is specified as tricosanoyl. It has a role as a mouse metabolite. It is a N-acylsphingosine and a Cer(d41:1). It derives from a tricosanoic acid.
The molecule <smiles>OC1C=CC=C(C1O)C(O)=O</smiles> is A cyclohexadienecarboxylic acid having the C=C bonds at the 1- and 3-positions, the carboxylic acid at the 1-position and two hydroxy substituents at the 5- and 6-positions. It is a conjugate acid of 2,3-dihydroxy-2,3-dihydrobenzoate. It is also related to or classified as cyclohexadienecarboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCOC1OC(=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c12)\C(C)=C\C(C)CC</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by an ethoxy group at position 1, hydroxy group at position 10, a methoxy group at position 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has the role of metabolite. It has the role of protease inhibitor.   It is also related to or classified as phenols .  It is also related to or classified as enol ether . It is also related to or classified as orthoquinones, organic heterotricyclic compound, isochromenes, cyclic acetal.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCCCC(=O)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</smiles> is a 3-oxo-fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA. It is a 3-oxo-fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and an ultra-long-chain 3-oxoacyl-CoA(4-). It is a conjugate base of a (13Z,16Z,19Z,22Z,25Z)-3-oxooctacosapentaenoyl-CoA.
The molecule <smiles>CC1(C=CC2=C(O1)C=CC(=C2O)[C@H]3CC4=C(C=C(C=C4)O)OC3)C</smiles> is a member of the class of hydroxyisoflavans that is (3R)-3,4-dihydro-2H,2'H-3,6'-bichromene substituted by two methyl groups at positions 2' and 2' and hydroxy groups at positions 5' and 7 respectively. It has a role as a plant metabolite.
The molecule <smiles>C[C@@H]([C@H](C1=CN=C2C(=N1)C(=O)NC(=N2)N)O)O</smiles> is a biopterin that consists of pterin bearing amino, oxo and 1,2-dihydroxypropyl substituents at positions 2, 4 and 6. It has a role as a metabolite.
The molecule <smiles>[H][C@@]12CC(=O)C3=C[C@](C)(CC[C@]3(O)[C@]1(CCCC2(C)C)C(O)=O)C=C</smiles> is Sphaeropsidin C. It has the role of metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>C[C@]12CCCC(=C)[C@@H]1C[C@@H](CC2)C(C)(C)O</smiles> is a carbobicyclic compound that is trans-decalin substituted at positions 2, 4a, and 8 by 2-hydroxypropan-2-yl, methyl and methylidene groups, respectively (the 2R,4aR,8aS-diastereoisomer). It has a role as a volatile oil component. It is a carbobicyclic compound, a tertiary alcohol and a eudesmane sesquiterpenoid.
The molecule <smiles>S(C1=CC=2C(=O)C3=C(O)C(=CC=C3C(C2[C@@]4([C@@]1(O)C[C@](O)(C)CC4=O)O[C@@H]5O[C@H]([C@@H](O)CC5)C)=O)[C@@H]6O[C@@H]([C@@H](O)[C@@H](C6)O[C@@H]7O[C@H]([C@@H](O[C@@H]8O[C@@H]([C@@H](O)[C@@H](C8)O)C)CC7)C)C)C</smiles> is Urdamycin E.  It is also related to or classified as glycoside . It is also related to or classified as anthraquinone.
The molecule <smiles>C1[C@@H]([C@H](O[C@H]1N2C=NC3=C2N=CNC3=O)CO)O</smiles> is a purine 2'-deoxyribonucleoside that is inosine in which the hydroxy group at position 2' is replaced by a hydrogen. It has a role as a Saccharomyces cerevisiae metabolite, a human metabolite, a plant metabolite, an Escherichia coli metabolite and a mouse metabolite. It is a purines 2'-deoxy-D-ribonucleoside and a purine 2'-deoxyribonucleoside. It derives from an inosine.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=CC(=CC=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7S,8S)-5-acetyl-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-methoxybenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCC(C)\C=C(C)\C1=Cc2cc3C=C(OC)C(=O)C(=O)c3c(O)c2C(OC)O1</smiles> is an organic heterotricyclic compound that is 1H-benzo[g]isochromene-8,9-dione substituted by a hydroxy group at position 10, methoxy groups at positions 1 and 7 and a 4-methylhex-2-en-2-yl group at position 3. Isolated from the stem of the fruiting bodies of the basidiomycete strain Laccaria amethystea, it exhibits inhibitory activity against proteases. It has the role of metabolite. It has the role of protease inhibitor.   It is also related to or classified as phenols .  It is also related to or classified as enol ether . It is also related to or classified as orthoquinones, organic heterotricyclic compound, isochromenes, cyclic acetal.
The molecule <smiles>C(C(=O)O)C(=O)[O-]</smiles> is a dicarboxylic acid monoanion. It is a conjugate base of a malonic acid. It is a conjugate acid of a malonate(2-).
The molecule <smiles>C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)O)N</smiles> is a tripeptide composed of three L-alanine units joined by peptide linkages. It has a role as a metabolite. It derives from a L-alanine.
The molecule <smiles>[H][C@]12C(C)(C)CCC[C@@]11C(=O)O[C@]2(O)C(=O)C2=C[C@](C)(CC[C@]12O)C=C</smiles> is Sphaeropsidin A. It has the role of metabolite. It is also related to or classified as gamma-lactone .
The molecule <smiles>[H]C(=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)n1cnc2c(N)ncnc12)c1ccc(O)c(O)c1</smiles> is tetraanion of caffeoyl-CoA arising from deprotonation of phosphate and diphosphate functions. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H](CC[C@H](CC(=O)[O-])C(=C)C)O</smiles> is an optically active form of 6-hydroxy-3-isopropenylheptanoate having (3R,6R)-configuration. Product of the hydrolysis of (4R,7R)-4-isopropenyl-7-methyloxepan-2-one. It is a conjugate base of a (3R,6R)-6-hydroxy-3-isopropenylheptanoic acid.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)CC([O-])=O</smiles> is A branched-chain saturated fatty acid anion that is the conjugate base of phytanic acid, arising from deprotonation of the carboxylic acid group. It has the role of human metabolite. Its functional parent is hexadecanoic acid. Its functional parent is hexadecanoate. It is also related to or classified as long-chain fatty acid anion .  It is also related to or classified as 3-methyl fatty acid anion . It is also related to or classified as branched-chain saturated fatty acid anion.
The molecule <smiles>C1[C@H]([C@H](N1C[C@@H]([C@@H](C(=O)O)NCC[C@@H](C(=O)O)O)O)C(=O)O)O</smiles> is a mugineic acid derivative consisting of mugineic acid having hydroxy group at the 3-position. It derives from a mugineic acid.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)CC3=CC4=C(C=C3)OCCO4)[C@H](C)CO</smiles> is (8S,9S)-9-[[2,3-dihydro-1,4-benzodioxin-6-ylmethyl(methyl)amino]methyl]-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCCCC3)C(=O)N(C[C@H]1OC)C)C)CC4=NC=CS4</smiles> is N-[(4R,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(2-thiazolylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclohexanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc(cc1OC)[C@@H](CNC(=O)\C=C\c1ccccc1)OC(=O)\C=C\c1ccccc1</smiles> is an  alkaloid that is the di-O-cinnamoyl derivative of 3,4-di-O-methylnorepinephrine. Isolated from  Zanthoxylum syncarpum, it exhibits antiplasmodial activity. It has the role of metabolite. It has the role of antiplasmodial drug. Its functional parent is (S)-noradrenaline. Its functional parent is trans-cinnamic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as alkaloid .  It is also related to or classified as enamide . It is also related to or classified as cinnamate ester.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H](C(CCCCCCCCCCCCCCCC)O)O</smiles> is a ceramide phosphoinositol compound having a hexacosanoyl group amide-linked to a C20 phytosphingosine base, with no additional hydroxylation of the very-long-chain fatty acid.
The molecule <smiles>[H]n1cc(C2=NC(CS2)C(O)=O)c2ccccc12</smiles> is dihydrocamalexic acid. Its functional parent is camalexin.    It is also related to or classified as imidothioate . It is also related to or classified as indoles, monocarboxylic acid, 1,3-thiazoles.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)CO)O)OC(=C)C(=O)O</smiles> is a UDP-amino sugar having N-acetyl-3-O-(1-carboxyvinyl)-D-glucosamine as the sugar component. It derives from an UDP-D-glucosamine. It is a conjugate acid of an UDP-N-acetyl-3-O-(1-carboxylatovinyl)-D-glucosamine(3-).
The molecule <smiles>CC1(C)CC[C@@H](O)C2=C1C(=O)[C@H](O)[C@]1(O)C[C@](C)(CC[C@]21O)C=C</smiles> is Smardaesidin G. It has the role of metabolite. It is also related to or classified as tricyclic diterpenoid.
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C([O-])=O</smiles> is A gluconate having D-configuration. It has the role of metabolite. It has the role of human metabolite. It is also related to or classified as gluconate .
The molecule <smiles>C[C@@H](C(=O)O)OC1=CC=C(C=C1)OC2=C(C=C(C=N2)C(F)(F)F)Cl</smiles> is a 2-(4-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]oxy}phenoxy)propanoic acid that has S configuration. It is the least-active enantiomer of the (racemic) herbicide haloxyfop. It is a conjugate acid of a (S)-haloxyfop(1-). It is an enantiomer of a haloxyfop-P.
The molecule <smiles>C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](NC(=O)C[C@H](N)C(O)=O)[C@H](NC(C)=O)[C@@H](O)[C@@H]2O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H](O)[C@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4NC(C)=O)[C@@H]3O)[C@H](O)[C@H]2NC(C)=O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is N(4)-{N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->3)-[N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl-(1->6)]-beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-[alpha-L-fucosyl-(1->6)]-N-acetyl-beta-D-glucosaminyl}-L-asparagine. It has the role of mouse metabolite. It has the role of human metabolite.   It is also related to or classified as glucosaminoglycan . It is also related to or classified as N(4)-glycosyl-L-asparagine, glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1[C@H]2CC[C@H]3[C@]([C@@H]2CC=C1C=C)(C[C@H](CC3(C)C)O)C</smiles> is a diterpenoid that is ent-cassa-12,15-diene in which the hydrogen at position 2beta has been replaced by a hydroxy group. It has a role as a plant metabolite. It is a diterpenoid and a secondary alcohol. It derives from a hydride of an ent-cassa-12,15-diene.
The molecule <smiles>[H]C(=O)CC([H])=C([H])CC(=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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3,8-dioxooct-5-enoic acid. It is a conjugate acid of 3,8-dioxooct-5-enoyl-CoA(4-). It is also related to or classified as aldehyde . It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])[O-])OP(=O)([O-])[O-])O)N</smiles> is an organophosphate oxoanion arising from deprotonation of the phosphate OH groups of adenosine 3',5'-bismonophosphate; major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of an adenosine 3',5'-bismonophosphate.
The molecule <smiles>C1=CC=C(C=C1)C(C=2C=CC3=C(C2)NC(=N3)\N=C(\C4=CSC(C5CCN(CC5)C=6C7=C(C=CS7)N=CN6)=N4)/O)=O</smiles> is SC75741. It has the role of NF-kappaB inhibitor. It is also related to or classified as organic molecular entity.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(O)=O</smiles> is A C20 striaght-chain saturated fatty acid which forms a minor constituent of peanut (L. arachis) and corn oils. Used as an organic thin film in the production of liquid crystals for a wide variety of technical applications. It has the role of plant metabolite. It is a conjugate acid of icosanoate. It is also related to or classified as long-chain fatty acid . It is also related to or classified as straight-chain saturated fatty acid.
The molecule <smiles>[H]C(CC([O-])=O)=C([H])CC(=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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA oxoanion arising from deprotonation of the phosphate, diphosphate and carboxy groups of 3-oxo-5,6-dehydrosuberyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA oxoanion.
The molecule <smiles>C=C(CC1=CC2=C(C=C1)OCO2)C(=C)CC3=C(C=C(C=C3)O)O</smiles> is a lignan that consists of buta-1,3-diene substituted by a 2,4-dihydroxybenzyl group at position 2 and a 1,3-benzodioxol-5-ylmethyl group at position 3. It is isolated from the ground stems of Anogeissus acuminata and exhibits anti-HIV activity by inhibiting HIV-1 reverse transcriptase enzyme. It has a role as a metabolite and a HIV-1 reverse transcriptase inhibitor. It is a lignan, a member of benzodioxoles and a member of resorcinols.
The molecule <smiles>CC1=C2C(OC(=O)C3=C(O)C=C(OCCCCC(O)=O)C=C23)=CC(O)=C1</smiles> is an alternariol hapten that is one of two regioisomeric haptens of the mycotoxin alternariol in which the five-atom carboxylated aliphatic spacer arm is located through the hydroxy group at C-9. It has the role of hapten. Its functional parent is alternariol. It is also related to or classified as alternariol hapten . It is also related to or classified as monocarboxylic acid, benzochromenone.
The molecule <smiles>[H]C(CC(O)=O)=C([H])CC(=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)n1cnc2c(N)ncnc12</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-oxo-5,6-dehydrosuberic acid. It is a conjugate acid of 3-oxo-5,6-dehydrosuberyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\\CCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is a phosphatidylcholine 40:1 in which the acyl groups specified at positions 1 and 2 are (9Z)-octadecenoyl and docosanoyl respectively. It derives from an oleic acid and a docosanoic acid.
The molecule <smiles>CC(C)[NH2+]CC(COC1=CC=C(C=C1)CCC(=O)OC)O.[Cl-]</smiles> is the hydrochloride salt of esmolol. A cardioselective and short-acting beta1 receptor blocker with rapid onset but lacking intrinsic sympathomimetic and membrane-stabilising properties, it is used in the management of supraventricular arrhythmias, and for the control of hypertension and tachycardia during surgery. It has a role as an anti-arrhythmia drug and a beta-adrenergic antagonist. It contains an esmolol.
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-oxepin-2(3H)-ylideneacetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C[C@H]([C@]12CC(=C3[C@@]4([C@H]1[NH+](CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-(R)-19-hydroxytabersonine. The major species at pH 7.3. It is an ammonium ion derivative and an indole alkaloid cation. It is a conjugate acid of a 19-Hydroxytabersonine.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C\CC\C=C(/C)CC[C@@H]1C(=C)CC[C@H](O)C1(C)C</smiles> is A triterpenoid that is (1S)-2,2-dimethyl-4-methylidenecyclohexanol which is substituted at position 3 by a (6E,10E,14E)-2,6,10,15-tetramethylheptadeca-2,6,10,14-tetraen-17-yl group. It was the first monocyclic triterpenoid found in nature and originally isolated from Achillea odorata. It has the role of plant metabolite.  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 monocyclic compound, olefinic compound.
The molecule <smiles>C(CCCCCC(CC)C)CC\C=C\[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A ceramide obtained by formal condensation of the carboxy group of hexacosanoic acid with the amino group of 14-methylhexadecasphingosine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is hexacosanoic acid. Its functional parent is 14-methylhexadecasphingosine. It is also related to or classified as Cer(d43:1) . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base . It is also related to or classified as ceramide .
The molecule <smiles>CC(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)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)\C=C1\CC=CC=CO1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-oxepin-2(3H)-ylideneacetic acid. It is a conjugate acid of 2-oxepin-2(3H)-ylideneacetyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1CCC2(CC1)OCC(O2)CN=C(N)N.C1CCC2(CC1)OCC(O2)CN=C(N)N.OS(=O)(=O)O</smiles> is a sulfate salt resulting from the reaction of 2 eq. guanadrel with 1 eq. sulfuric acid. A postganglionic adrenergic blocking agent formerly used for the management of hypertension, it has been largely superseded by other drugs less likely to cause orthostatic hypotension (dizzy spells on standing up or stretching). It has a role as an adrenergic antagonist and an antihypertensive agent. It contains a guanadrel(1+).
The molecule <smiles>C(CCCCCC(CC)C)CCCC[C@@H](O)[C@@H](NC(CCCCCCCCCCCCCCCCCCCCCCC)=O)CO</smiles> is A dihydroceramide obtained by formal condensation of the carboxy group of tetracosanoic acid with the amino group of 14-methylhexadecasphinganine. It is a metabolite of the nematode Caenorhabditis elegans. It has the role of Caenorhabditis elegans metabolite. Its functional parent is tetracosanoic acid. It is also related to or classified as dihydroceramide . It is also related to or classified as N-(very-long-chain fatty acyl)-sphingoid base .
The molecule <smiles>N/C=C(\C(OO)=O)/C</smiles> is the peracid of aminoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is (Z)-3-amino-2-methylacrylic acid. It is also related to or classified as primary amino compound, peroxy acid.
The molecule <smiles>CCCCNC(=O)[C@H]([C@@H]1N[C@H](C(S1)(C)C)C(=O)O)N</smiles> is an amide formed between 6-aminopenicillin and butylamine. It is a monocarboxylic acid amide and a thiazolidinemonocarboxylic acid. It derives from a 6-aminopenicillanic acid.
The molecule <smiles>N(C(N)=O)/C=C(\C(OO)=O)/C</smiles> is the peracid of (Z)-2-methylureidoacrylic acid where the acidic -OH group has been replaced by an -OOH group. Its functional parent is methacrylic acid. It is also related to or classified as ureas, peroxy acid.
The molecule <smiles>CC1=CC(=O)[C@H]([C@]2([C@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C)O)O)C)O</smiles> is a quassinoid isolated from Quassia indica and has been shown to exhibit antimalarial and cytotoxic activity. It has a role as a metabolite, an antimalarial and an antineoplastic agent. It is an acetate ester, a delta-lactone, a cyclic ether, an enone, an organic heteropentacyclic compound, a quassinoid, a secondary alcohol, a triol and a secondary alpha-hydroxy ketone.