mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>O(C1C(O)C(O)C(OC1OC=2C=C3OC(=CC(=O)C3=C(O)C2)C4=CC=C(O)C=C4)COC5OC(C(O)C(O)C5O)CO)C6OC(C(O)C(O)C6O)C</smiles> is Apigenin 7-O-(2G-rhamnosyl)gentiobioside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>[H][C@]12C=C(C)[C@@H](C)[C@@]3([H])[C@H](CC(C)C)NC(=O)[C@@]13OC(=O)\C=C/[C@@H](O)[C@@H](O)[C@@H](C)C\C(C)=C\2</smiles> is A cytochalasin isolated from a fungus Phoma sp. that has been shown to possess potent inhibitory activity against HT-29 colonic adenocarcinoma cells. It has the role of antineoplastic agent. It has the role of fungal metabolite. It is also related to or classified as cytochalasin, macrolide antibiotic, organic heterotricyclic compound.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/CCCCC(=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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (6Z,9Z,12Z,15Z)-octadecatetraenoic acid. It is a member of the n-3 PUFA and is the product of alpha-linolenic acid metabolism. It has the role of mouse metabolite. Its functional parent is all-cis-octadeca-6,9,12,15-tetraenoic acid. It is a conjugate acid of (6Z,9Z,12Z,15Z)-octadecatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA .  It is also related to or classified as stearidonoyl bioconjugate . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC[N+](C)(C)CC1=CC=CC=C1Br.CC1=CC=C(C=C1)S(=O)(=O)[O-]</smiles> is the tosylate salt of bretylium. It blocks noradrenaline release from the peripheral sympathetic nervous system, and is used in emergency medicine, cardiology, and other specialties for the acute management of ventricular tachycardia and ventricular fibrillation. It has a role as an adrenergic antagonist, an anti-arrhythmia drug and an antihypertensive agent. It is a quaternary ammonium salt and an organosulfonate salt. It contains a bretylium.
The molecule <smiles>C1(=CC([N+](=O)[O-])=CC([N+](=O)[O-])=C1C)N[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O</smiles> is 2-amino-4,6-dinitrotoluene beta-D-glucoside. It is also related to or classified as N-glycosyl compound . It is also related to or classified as nitrotoluene.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]7-GlcNS6S. It is also related to or classified as heparin hexadecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>[Bi+3].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-].[N+](=O)([O-])[O-]</smiles> is Bismut(III)-nitrat. It has the role of NMR chemical shift reference compound. It is also related to or classified as inorganic nitrate salt.
The molecule <smiles>[H]C(=Cc1cccc(O)c1)C(O)=O</smiles> is A monohydroxycinnamic acid in which the hydroxy substituent is located at C-3 of the phenyl ring. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is a conjugate acid of 3-coumarate. It is also related to or classified as coumaric acid.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O)NS(O)(=O)=O)OS(=O)(=O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin hexadecasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-[-GlcNS6S-IdoA2S-]5-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin hexadecasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=CC(=CC(O)=C2)/C=C/C3=C(O)C=C(O[C@@H]4O[C@@H]([C@@H](O)[C@H](O)[C@H]4O)CO)C=C3)CO</smiles> is cis-Mulberroside A. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>C[C@H](\C=C\C=C(\C)[C@H]1C[NH2+][C@@H]([C@H]1CC([O-])=O)C([O-])=O)C([O-])=O</smiles> is A tricarboxylic acid anion that is the conjugate base of domoic acid, arising from the deprotonation of the carboxy groups and protonation of the pyrrolidine nitrogen. Major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC2=CC=3OC(=CC(=O)C3C=C2)C4=CC=C(O)C=C4)CO</smiles> is 7,4'-Dihydroxyflavone 7-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C(NO)C=C(C=C1[N+]([O-])=O)[N+]([O-])=O</smiles> is S-(2,4-dinitro-6-hydroxylaminotoluyl)glutathione (1-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as C-nitro compound.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8COS(O)(=O)=O)O[C@H]9[C@@H]([C@H]([C@@H](O[C@H]9C(=O)O)O[C@H]%10[C@@H]([C@H]([C@H](O[C@@H]%10COS(O)(=O)=O)O[C@H]%11[C@@H]([C@H]([C@@H](O[C@H]%11C(=O)O)O[C@H]%12[C@@H]([C@H]([C@H](O[C@@H]%12COS(O)(=O)=O)O[C@H]%13[C@@H]([C@H]([C@@H](O[C@H]%13C(=O)O)O[C@H]%14[C@@H]([C@H]([C@H](O[C@@H]%14COS(O)(=O)=O)O[C@H]%15[C@@H]([C@H]([C@@H](O[C@H]%15C(=O)O)O[C@H]%16[C@@H]([C@H]([C@H](O[C@@H]%16COS(O)(=O)=O)O[C@H]%17[C@@H]([C@H]([C@@H](O[C@H]%17C(=O)O)O[C@H]%18[C@@H]([C@H]([C@H](O[C@@H]%18COS(O)(=O)=O)O[C@H]%19[C@@H]([C@H]([C@@H](O[C@H]%19C(=O)O)O[C@H]%20[C@@H]([C@H]([C@H](O[C@@H]%20COS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin icosasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranose units joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S-(1-4)-a-L-IdoA2S-(1-4)-a-D-GlcNS6S. It is also related to or classified as heparin icosasaccharide, amino oligosaccharide, oligosaccharide sulfate.
The molecule <smiles>CSCC[C@@H]([NH3+])C([O-])=O</smiles> is zwitterionic form of D-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 D-alpha-amino acid zwitterion . It is also related to or classified as methionine zwitterion .
The molecule <smiles>O1C(C(O)C(OC(=O)/C=C/C2=CC(O)=C(O)C=C2)C(O)C1OC=3C=C4OC(=CC(=O)C4=C(O)C3)C5=CC=C(O)C=C5)CO</smiles> is 3''-O-Caffeoylcosmosiin. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is an ammonium ion resulting from the protonation of the amino group of 10-deoxymethymycin. Major species at pH 7.3. It is a conjugate acid of 10-deoxymethymycin. It is also related to or classified as ammonium ion derivative, organic molecular entity.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2OC(=C[C@@H]([C@H]2OS(O)(=O)=O)O)C(=O)O)CO)O</smiles> is an unsaturated heparin disaccharide that is 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose in which the hydroxy group at position 4 has been glycosylated by a 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranosiduronic acid moiety. Sequence: DUA2S-GlcNS. It is a conjugate acid of HP_dp02_0008(3-). It is also related to or classified as unsaturated heparin disaccharide, sulfamic acids, oligosaccharide sulfate.
The molecule <smiles>O(S(O)(=O)=O)[C@H]1[C@@H](OC(=C[C@@H]1O)C(=O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is an unsaturated heparin disaccharide that is 2N,6-O-disulfo-alpha-D-glucosamine in which the hydroxy group at position 4 has been glycosylated by 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronic acid. Sequence: DUA2S-GlcNS6S. It is a conjugate acid of heparin disaccharide I-S(4-). It is also related to or classified as unsaturated heparin disaccharide, oligosaccharide sulfate, monocarboxylic acid.
The molecule <smiles>CSCC[C@@H]([NH3+])C(O)=O</smiles> is the D-enantiomer of methioninium. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is a conjugate acid of D-methionine. It is also related to or classified as methioninium .
The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, 2-O-sulfo-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS. It is also related to or classified as heparin tetrasaccharide, oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCC(O)CCCCCCCCCC</smiles> is A secondary fatty alcohol that is pentacosane substituted by a hydroxy group at position 11. It has the role of animal metabolite. It is also related to or classified as secondary fatty alcohol . It is also related to or classified as pentacosanol.
The molecule <smiles>C=N</smiles> is methanimine. Its functional parent is formaldehyde. It is also related to or classified as aldimine . It is also related to or classified as one-carbon compound.
The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O)NS(O)(=O)=O)O)O)O)NS(O)(=O)=O)O</smiles> is A heparin tetrasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl,D-glucopyranuronosyl and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose joined in sequence by (1->4) linkages with alpha, alpha, and beta configuration, respectively. Sequence: DUA2S-GlcNS6S-GlcA-GlcNS6S. It is also related to or classified as heparin tetrasaccharide, oligosaccharide sulfate, amino tetrasaccharide.
The molecule <smiles>OCC1C(CC=2C(C1C3=CC(OC)=C(OC4OC(C(O)C(O)C4O)CO)C=C3)=CC(O)=C(OC)C2)CO</smiles> is Isolariciresinol 4'-O-beta-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>O1[C@H]([C@@H]([C@H](C=C1C(=O)O)O)OS(O)(=O)=O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2COS(O)(=O)=O)O[C@H]3[C@@H]([C@H]([C@@H](O[C@H]3C(=O)O)O[C@H]4[C@@H]([C@H]([C@H](O[C@@H]4COS(O)(=O)=O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@@H]5C(=O)O)O)O)O)NC(=O)C)O)O)O)NS(O)(=O)=O)O</smiles> is A heparin pentasaccharide consisting of 4-deoxy-2-O-sulfo-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-D-glucopyranosyl, L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-D-glucopyranosyl, and beta-D-glucopyranuronic acid joined in sequence by alpha-(1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA. It is also related to or classified as heparin pentasaccharide, oligosaccharide sulfate, amino pentasaccharide.
The molecule <smiles>[C@@H](C(OCC)=O)(CS)N.Cl</smiles> is Ethyl L-cysteine hydrochloride. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>O1C([C@H](O)C(O)C(O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C=C4)CO[C@@H]5OC([C@@H](O)[C@H](O)C5O)CO</smiles> is Quercetin 3-glucosyl-(1->6)-galactoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)CO)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNAc-GlcA-GlcNS6S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>O[C@H]1[C@@H](O[C@@H]([C@@H](O)[C@@H]1O)C([O-])=O)Oc1cc2oc(cc(=O)c2c(O)c1O)-c1ccccc1</smiles> is the carbohydrate acid derivative anion that is the conjugate base of baicalin. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as carbohydrate acid derivative anion.
The molecule <smiles>O(C1[C@@H](O)[C@H](O)C(O[C@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(O)=C(O)C(O)=C4)CO)[C@@H]5OC([C@H](O)C(O)[C@@H]5O)C</smiles> is Myricetin 3-neohesperidoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>OS(N[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1OS(O)(=O)=O)O[C@@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NC(=O)C)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O)(=O)=O</smiles> is A heparin hexasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, alpha-L-idopyranuronosyl, 2-acetamido-2-deoxy-6-O-sulfo-alpha-D-glucopyranosyl, beta-D-glucopyranuronosyl, and 2-deoxy-3,6-di-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by 1->4 linkages. Sequence: DUA2S-GlcNS6S-IdoA-GlcNAc6S-GlcA-GlcNS3S6S. It is also related to or classified as heparin hexasaccharide, oligosaccharide sulfate, amino hexasaccharide.
The molecule <smiles>C[C@H]1O[C@H](OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)[NH+](C)C</smiles> is A nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-mycaminose, arising from deprotonation of the diphosphate group and protonation of the amino group. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1(CSC[C@H](NC(CC[C@@H](C([O-])=O)[NH3+])=O)C(NCC([O-])=O)=O)=C([N+](=O)[O-])C=C(C=C1[N+]([O-])=O)NO</smiles> is S-(2,6-dinitro-4-hydroxylaminotoluyl)glutathione (1-). It is also related to or classified as S-substituted glutathione . It is also related to or classified as C-nitro compound.
The molecule <smiles>N(S(O)(=O)=O)[C@H]1[C@H](O[C@@H]([C@H]([C@@H]1O)O[C@@H]2O[C@H]([C@H]([C@@H]([C@H]2OS(O)(=O)=O)O)O[C@H]3O[C@@H]([C@H]([C@@H]([C@H]3NS(O)(=O)=O)O)O[C@@H]4O[C@H]([C@H]([C@@H]([C@H]4OS(O)(=O)=O)O)O[C@H]5O[C@@H]([C@H]([C@@H]([C@H]5NS(O)(=O)=O)O)O[C@@H]6OC(=C[C@@H]([C@H]6OS(O)(=O)=O)O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)C(=O)O)COS(O)(=O)=O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@H]8[C@@H]([C@H]([C@H](O[C@@H]8CO)O)NS(O)(=O)=O)O)OS(O)(=O)=O)O</smiles> is A heparin octasaccharide consisting of 4-deoxy-2-O-sulfo-alpha-L-threo-hex-4-enopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, 2-deoxy-6-O-sulfo-2-(sulfoamino)-alpha-D-glucopyranosyl, 2-O-sulfo-alpha-L-idopyranuronosyl, and 2-deoxy-2-(sulfoamino)-alpha-D-glucopyranose units joined in sequence by (1->4) linkages. Sequence: DUA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS6S-IdoA2S-GlcNS. It is also related to or classified as heparin octasaccharide, oligosaccharide sulfate, amino octasaccharide.
The molecule <smiles>O1C(OC2=C(OC)C=C(C(O)C(OC3=C(O)C=C(CCCO)C=C3)CO)C=C2)C(O)C(O)C(O)C1</smiles> is (7R*,8R*)-3-Methoxy-3',4,7,9,9'-pentahydroxy-8,4'-oxyneolignan 4-xyloside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C1(/C=C/C(=C/C=C\C(=C\COC(CCCCCCCCCCCCC)=O)\C)/C)=C(C)CCCC1(C)C</smiles> is A retinyl ester obtained by formal condensation of the carboxy group of tetradecanoic acid with the hydroxy group of 11-cis-retinol. Its functional parent is 11-cis-retinol. It is also related to or classified as 11-cis-retinyl ester . It is also related to or classified as tetradecanoate ester . It is also related to or classified as retinyl ester .
The molecule <smiles>CSCC[C@@H](N)C([O-])=O</smiles> is the D-enantiomer of methioninate. It has the role of Saccharomyces cerevisiae metabolite. It has the role of Escherichia coli metabolite. It is also related to or classified as methioninate .
The molecule <smiles>OC(CC/C=C\C/C=C\C/C=C\C/C=C\C=C\[C@H](CCCCC)O)=O</smiles> is A hydroxydocosapentaenoic acid that is (4Z,7Z,10Z,13Z,15E)-docosapentaenoic acid in which the hydroxy group is located at the 17S-position. The 17S-oxygenated product of omega-6-DPA which possesses anti-inflammatory activity. It has the role of human xenobiotic metabolite. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as hydroxydocosapentaenoic acid.
The molecule <smiles>O1[C@@H]([C@@H](O)C(O)C(O)[C@H]1OC2=C(OC3=C(C2=O)C(O)=C(O)C(O)=C3)C4=CC=C(O)C=C4)CO</smiles> is 6-Hydroxykaempferol 3-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>CC(C)C(=O)NC=1SC(=CN1)C2=CC(=NN2C=3C(=CC=CC3Cl)Cl)C(F)F</smiles> is A member of the class of pyrazoles that is 1-(2,6-dichlorophenyl)-1H-pyrazole which is substituted by a difluoromethyl group at position 3 and by a 2-(isobutyrylamino)-1,3-thiazol-5-yl group at position 5. It is a a potent cell-permeable inhibitor of LIM kinase 1 and 2. It has the role of LIM kinase inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as dichlorobenzene .  It is also related to or classified as organofluorine compound . It is also related to or classified as pyrazoles, 1,3-thiazoles.
The molecule <smiles>CC1C(O)C=C2C1(C)C=CCC2(C)C</smiles> is A member of the class of indenes that is 2,4,5,7a-tetrahydro-1H-indene substituted by methyl groups at positions 1, 4, 4 and 7a and by a hydroxy group at position 2. It has the role of flavouring agent. It is also related to or classified as secondary allylic alcohol . It is also related to or classified as indene .
The molecule <smiles>C(CCNC)(=O)O</smiles> is A beta-amino acid that is propionic acid in which one of the hydrogens at position 3 has been replaced by a methylamino group. Its functional parent is beta-alanine. It is also related to or classified as beta-amino acid, secondary amino compound.
The molecule <smiles>CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)[NH+](C)C)[C@](C)(O)C[C@@H](C)C[NH+](C)[C@H](C)[C@@H](O)[C@]1(C)O</smiles> is A tertiary ammonium ion resulting from the protonation of the two amino groups of azithromycin; major species at pH 7.3. It is a conjugate acid of azithromycin. It is also related to or classified as tertiary ammonium ion .