mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CC1C(=O)N2CC3(C2)[C@H]([C@H](N3CC4=NC=CS4)CO)C5=CC=CC=C5</smiles> is cyclopropyl-[(2S,3S)-2-(hydroxymethyl)-3-phenyl-1-(2-thiazolylmethyl)-1,6-diazaspiro[3.3]heptan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>O=C1C2=C(O)C3=C(O)C=C2C(=O)[C@]4(C1=C[C@H](O)C(C)(C)O4)CC=C(CCC=C(C3)CO)C</smiles> is Napyradiomycin 2. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCN1C[C@H]([C@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)CC)OC[C@H]1C)C)OC)C</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C=C[C@@H]([C@H](C1=O)[NH3+])C(=O)[O-]</smiles> is an amino acid zwitterion, obtained by transfer of a proton from the carboxylic acid group to the amino group of (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid. It is an enantiomer of a (1R,6S)-6-ammonio-5-oxocyclohex-2-ene-1-carboxylate. It is a tautomer of a (1S,6R)-6-amino-5-oxocyclohex-2-ene-1-carboxylic acid.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#38-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CN(C)C1=CC2=C(C=C1)C=C3C=CC(=[N+](C)C)C=C3O2.[Cl-]</smiles> is an organic chloride salt having 6-(dimethylamino)-N,N-dimethyl-3H-xanthen-3-iminium as the cation. Used with methyl green to selectively demonstrate RNA (red) in contrast to DNA (green) with the Unna-Pappenheim method. It has a role as a histological dye. It is an iminium salt and an organic chloride salt. It contains a pyronin Y cation.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CC(O)C(O)CCCC(O)=O</smiles> is A DHET obtained by formal dihydroxylation across the 5,6-double bond of arachidonic acid. It has the role of mouse metabolite. It is also related to or classified as DHET.
The molecule <smiles>CO[C@H]1[C@@H]2Cc3cc4cc(O)cc(O)c4c(O)c3C(=O)[C@]2(O[C@H]2C[C@@H](O[C@H]3C[C@@H](O)[C@@H](O)[C@@H](C)O3)[C@H](O)[C@@H](C)O2)C(=O)C(C(C)=O)=C1O</smiles> is A tetracenomycin that is an intermediate in the biosynthesis of the antitumour drug mithramycin by Streptomyces argillaceus. It has the role of bacterial metabolite. It is also related to or classified as ether .  It is also related to or classified as enol .   It is also related to or classified as enone . It is also related to or classified as polyphenol, cyclic ketone, tetracenomycin, disaccharide derivative, aromatic ketone.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC(C)([C@H](C(NCCC(NCCSC(CCCCCCCCC/C=C\CCCCCCCCCC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is A docosenoyl-CoA obtained by deprotonation of the phosphate and diphosphate OH groups of a docosenoyl-CoA resulting from the formal condensation of the thiol group of coenzyme A with the carboxy group of the cetoleic acid. It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCCCCCCCCC)COP(=O)(O)OCCN</smiles> is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as hexadecanoyl and icosanoyl respectively. It has a role as a mouse metabolite and a rat metabolite. It is a 1,2-diacyl-sn-glycero-3-phosphoethanolamine and a phosphatidylethanolamine 36:0. It derives from a hexadecanoic acid and an icosanoic acid.
The molecule <smiles>O1[C@@H](O[C@@H]2[C@@H](O)[C@@H](O)[C@H](OC2O)CO)[C@H](NC(=O)C)[C@@H](O[C@@H]3O[C@H]([C@@H](O)[C@@H](O)[C@@H]3O)C)[C@H](O)[C@H]1CO</smiles> is an amino trisaccharide consisting of alpha-L-fucopyranosyl, 2-acetamido-2-deoxy-beta-D-glucopyranosyl and D-galactopyanosyl residues joined together in sequence by (1->3) and (1->2) glycosidic linkages. Its functional parent is alpha-L-Fucp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as acetamides, amino trisaccharide.
The molecule <smiles>O=C1O[C@@H](CC[C@@H](CCCCC(N([C@H]1CC2=CC=C(OCC(O)C(O)(C)C)C=C2)C)=O)C)C[C@@H](O)CCC</smiles> is Melearoride B. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>[C@H]1([C@H](O[C@@H](O[C@@H]2[C@H](OC(=O)[C@@H]([C@H]2O)O)CO)[C@@H]([C@H]1O)O)CO)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)O)CO</smiles> is D-cellotriono-1,5-lactone. Its functional parent is D-glucono-1,5-lactone. It is also related to or classified as trisaccharide.
The molecule <smiles>C(=O)([C@@H]([NH3+])C=1C=CC=CC1)[O-]</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of L-alpha-phenylglycine; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5R,6R,9R)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(CC/C=C\\CC(=O)/C=C/C=C/C=C\\[C@H](CCCC(=O)[O-])O)CCO</smiles> is a leukotriene anion that is the conjugate base of 12-oxo-20-hydroxyleukotriene B4, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a conjugate base of a 12-oxo-20-hydroxyleukotriene B4.
The molecule <smiles>CCCC\C=C/CCCCCCCCCCCc1cc(O)cc(O)c1</smiles> is A resorcinol compound having a cis-heptadec-12-enyl substituent at the 5-position. Its functional parent is resorcinol. It is also related to or classified as 5-alkenylresorcinol .
The molecule <smiles>OC1C[C@H](Oc2cc(O)cc(O)c12)c1ccc(O)cc1</smiles> is A tetrahydroxyflavan in which the four hydroxy substituents are located at positions 4, 4', 5 and 7. It has the role of metabolite. It is also related to or classified as tetrahydroxyflavan.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#38. Its functional parent is oscr#38. It is a conjugate acid of oscr#38-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C[C@@H]([C@@H]([C@H](C(=O)COP(=O)(O)O)O)O)O</smiles> is a deoxyketohexose phosphate consisting of L-rhamnulose having a monophosphate group at the 1-position. It has a role as an Escherichia coli metabolite. It derives from a L-rhamnulose. It is a conjugate acid of a L-rhamnulose 1-phosphate(2-).
The molecule <smiles>O=C1C(C(=O)N)=CNC(=C1)/C=C/CCCCCCCCC(=O)OC</smiles> is Himeic acid G. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>O1C(C(O)C(O)C(O)C1OC2=CC(=CC(O)=C2)/C=C\C3=C(O)C=C(O)C=C3)CO</smiles> is (E)-Oxyresveratrol 3'-O-b-D-glucoside. It is also related to or classified as glycoside . It is also related to or classified as stilbenoid.
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which both phosphatidyl acyl groups are specified as (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of a 1,2-di[(4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl]-sn-glycero-3-phosphate(2-).
The molecule <smiles>S1C2=C(N(CC(C)N(C)C)C3=C1C=CC=C3)C=C(C=C2)S(N(C)C)(=O)=O.S(=O)(=O)(C)O</smiles> is dimethothiazine mesylate. It is also related to or classified as sulfonamide . It is also related to or classified as methanesulfonate salt, phenothiazines.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=CC=C4</smiles> is N-[(3R,9S,10R)-9-[[benzoyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[O-][N+](=O)N1CN(CN(C1)N=O)N=O</smiles> is 1-nitro-3,5-dinitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine . It is also related to or classified as 1,3,5-triazinanes, N-nitro compound.
The molecule <smiles>S(SC=1N=CC=CC1)C=2N=CC=CC2</smiles> is A member of the class of pyridines that is pyridine which is substituted by a pyridin-2-yldisulfanediyl group at position 2. It is a reagent used in molecular biology as an oxidizing agent. Also used in peptide synthesis and for detecting thiols. It has the role of oxidising agent.  It is also related to or classified as organic disulfide . It is also related to or classified as pyridines.
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)O[C@@H]3[C@@H]([C@H]([C@H](O[C@@H]3CO)OCCN)O)O)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a trisaccharide consisting of  beta-D-glucosyl, alpha-D-glucosyl and alpha-D-galactosyl residues linked sequentially (1->4). It is also related to or classified as alpha-D-galactoside . It is also related to or classified as trisaccharide derivative.
The molecule <smiles>C1CCN(CC1)C2(CCN(CC2)CCCC(=O)C3=CC=C(C=C3)F)C(=O)N.Cl.Cl</smiles> is a hydrochloride resulting from the reaction of pipamperone with 2 mol eq. of hydrogen chloride. It is used as an antipsychotic. It has a role as a dopaminergic antagonist, a first generation antipsychotic and a serotonergic antagonist. It contains a pipamperone(2+).
The molecule <smiles>ClC1=C2C(=C3C=4C=C5CC[C@@]6([C@@]([C@]5(C4NC3=C1)C)(CC[C@H]7[C@@]68O[C@@H]8[C@@H](O)[C@H](O7)C(=C)C)C)O)[C@@]9(O)[C@H](C[C@@H]9C(O)(C)C)C(C2)=C</smiles> is Thomitrem A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O([C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)OCCCC=2C=CC(=CC2)Cl)O)O)C[C@@H]([C@@H]([C@@H](CCCCCCCCCCCCCC)O)O)NC(CCCCCCCCCCCCCCCCCCCCCCCCC)=O</smiles> is A glycophytoceramide having a 4-O-[3-(4-chlorophenyl)propyl]-alpha-D-galactosyl residue at the O-1 position and a hexacosanoyl group attached to the nitrogen. One of a series of an extensive set of 4"-O-alkylated alpha-GalCer analogues evaluated (PMID:30556652) as invariant natural killer T-cell (iNKT) antigens. Its functional parent is alpha-D-galactose. It is also related to or classified as glycophytoceramide.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoic acid. It is an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (2E,6Z,9Z,12Z,15Z,18Z)-tetracosahexaenoyl-CoA(4-).
The molecule <smiles>OC1=C(NC(=O)\C=C\C=C\C=C\[C@]2(O)C=C(NC(=O)\C=C\C=C\C=C\C3CCCCC3)C(=O)[C@H]3O[C@@H]23)C(=O)CC1</smiles> is A polyketide that is a member of the manumycin family of antibiotics and exhibits strong antibacterial, antifungal, and antineoplastic activities. Isolated from from the actinomycete bacterium Streptomyces nodosus subsp. asukaensis. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of bacterial metabolite. Its functional parent is 4-hydroxyprotoasukamycin. It is also related to or classified as secondary carboxamide . It is also related to or classified as polyketide . It is also related to or classified as tertiary alcohol .  It is also related to or classified as epoxide . It is also related to or classified as enamide . It is also related to or classified as organic heterobicyclic compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCCCCC([O-])=O</smiles> is A hydroxy fatty acid ascaroside anion resulting from the deprotonation of the carboxy group of oscr#38. The conjugate base of oscr#38 and the major species at pH 7.3. It is also related to or classified as hydroxy fatty acid ascaroside anion.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\CCCCC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@]4([C@H]([C@@H]3CC=C2C1)CC[C@@H]4[C@H](C)CCCC(C)C)C)C</smiles> is a cholesteryl octadecatrienoate obtained by formal condensation of the carboxy group of gamma-linolenic acid with the hydroxy group of cholesterol. It has a role as a human blood serum metabolite. It derives from a gamma-linolenic acid.
The molecule <smiles>[H][C@]12CC[C@H](C)CN1[C@@]1([H])C[C@@]3([H])[C@]4([H])CC=C5CC(O)CC[C@]5(C)[C@@]4([H])CC[C@]3(C)[C@@]1([H])[C@@H]2C</smiles> is A 3-hydroxy steroid that is solanid-5-ene substituted by a hydroxy group at position 3. It is also related to or classified as alkaloid . It is also related to or classified as 3-hydroxy steroid, organic heterohexacyclic compound.
The molecule <smiles>OC[C@H](O)[C@@H](O)C(=O)C(=O)C(O)=O</smiles> is A carbohydrate acid formally derived from gulonic acid by oxidation of the -OH groups at positions 2 and 3 to keto groups. It has the role of Escherichia coli metabolite. It is a conjugate acid of 2,3-diketogulonate. It is also related to or classified as carbohydrate acid, hydroxy monocarboxylic acid, dioxo monocarboxylic acid, alpha-diketone.
The molecule <smiles>C[C@H]1C[C@H]([C@H](O[C@H]1C/C=C(\\C)/C=C/[C@@H]2[C@H]([C@@]3(C[C@@](O2)(C)O)CO3)O)C)NC(=O)/C=C\\[C@H](C)OC(=O)C</smiles> is a spiro-epoxide with potent anticancer activity that lowers the mRNA levels of oncogenes and tumour supressor genes. It is isolated from Pseudomonas sp. no.2663. It has a role as an antimicrobial agent, an antineoplastic agent and a bacterial metabolite. It is an acetate ester, a cyclic hemiketal, a member of pyrans, a monocarboxylic acid amide and a spiro-epoxide.
The molecule <smiles>[SeH][N+]#[C-]</smiles> is carbidoselanidonitrogen. It is a conjugate acid of carbidoselenidonitrate(1-). It is also related to or classified as hydracid . It is also related to or classified as one-carbon compound.
The molecule <smiles>O1C(CCC=2C1=CC=3OC[C@](CC3C2OC)(C4=C(O)C(=C(O)C=C4)CC=C(C)C)[H])(C)C</smiles> is Kanzonol H. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is N-[(5S,6R,9S)-8-[cyclopropyl(oxo)methyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1([N-]C(=O)CN1N=CC=2OC(C=3C=CC(=CC3)Br)=CN2)=O.[Na+]</smiles> is the anhydrous sodium salt of azumolene. It is also related to or classified as organic sodium salt.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3=NOC(=C3)C)C(=O)N(C[C@H]1OC)C)C)C(=O)C</smiles> is N-[(4S,7R,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]-5-methyl-3-isoxazolecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>SC(=O)C1=NC(C(S)=O)=CC=C1</smiles> is Pyridine-2,6-dithiocarboxylic acid. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>CC(=CCN1C2=C(C=CC(=C2)OC)C(=O)C3=C1OC=C3)C</smiles> is a quinoline alkaloid that is furo[2,3-b]quinolin-4-one bearing additional 3,3-dimethylallyl and methoxy substituents at positions 9 and 7 respectively. It has a role as a plant metabolite. It is a furoquinoline, a quinoline alkaloid, an aromatic ether and an olefinic compound.
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP([O-])([O-])=O)O)(=O)[O-])(=O)[O-])(C)C)O)=O)=O</smiles> is an acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate groups of oscr#37-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>C1=2[C@@](N[C@H](CN1)[C@H]([C@H](C)O)O)(C(N=C(N2)N)=O)O</smiles> is A 4a-hydroxytetrahydrobiopterin which has R configuration at position 6 and in which the dihydroxypropyl substituent has L-erythro configuration. It is also related to or classified as 4a-hydroxytetrahydrobiopterin .
The molecule <smiles>C1=C(C(=CC(=O)C1=O)O)CC(C(=O)O)N</smiles> is a non-proteinogenic alpha-amino acid that is alanine substituted at position 3 by a 2-hydroxy-1,4-benzoquinon-5-yl group. It is a non-proteinogenic alpha-amino acid and a member of monohydroxy-1,4-benzoquinones. It is a tautomer of a topaquinone zwitterion.
The molecule <smiles>CCCCC\C=C/C=C/CCCCCCCCC(O)=O</smiles> is an octadeca-10,12-dienoic acid having (10E,12Z)-configuration. It is a conjugate acid of (10E,12Z)-octadecadienoate. It is also related to or classified as octadeca-10,12-dienoic acid .
The molecule <smiles>CCC(=O)CC(=O)C1=C(C2=C(C=C1CC(=O)OC)C(=O)C3=C(C2=O)C(=CC=C3)O)O</smiles> is a methyl ester resulting from the formal condensation of aklanonic acid with methanol. It is a polyphenol, a methyl ester and a dihydroxyanthraquinone. It derives from an aklanonic acid. It is a conjugate acid of a methyl aklanonate(1-).
The molecule <smiles>CCCCC\C=C/C\C=C/C[C@@H](OO)\C=C\C=C/CCCC(O)=O</smiles> is A 9-HPETE in which the 9-hydroxy group has R stereochemistry. It is also related to or classified as 9-HPETE .
The molecule <smiles>C[C@@H](O)[C@@H](O)[C@H]1CNC2=NC(N)=NC(=O)C2=N1</smiles> is A 6,7-dihydrobiopterin that has R configuration at position 6 and in which the 1,2-dihydroxypropyl substituent has 1S,2R configuration. It is also related to or classified as 6,7-dihydrobiopterin .
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@@H]2[C@@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4CCCC4</smiles> is (6R,7R,8R)-N-cyclopentyl-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4CC4</smiles> is 1-[(4S,7S,8S)-5-[cyclopropyl(oxo)methyl]-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-(3-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=O)(C[NH3+])N[C@H](C(=O)[O-])CC(C)C</smiles> is A dipeptide zwitterion obtained by transfer of a proton from the carboxy to the amino terminus of Gly-Leu. Major species at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>[C@@H]1([C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O[C@H]2[C@@H]([C@H]([C@H](O[C@@H]2CO)OCCN)O)O</smiles> is an alpha-D-glucoside that is the 2-aminoethyl glycoside of a disaccharide consisting of a beta- and an alpha-D-glucosyl residue linked (1->4). It is also related to or classified as beta-D-glucoside . It is also related to or classified as disaccharide derivative.
The molecule <smiles>CCCCCCOC(=O)[C@@]1(C[C@H]2N3C4=CC=CC=C4C5=C6C(=C7C8=CC=CC=C8N(C7=C53)[C@@]1(O2)C)CNC6=O)O</smiles> is an organic heterooctacyclic compound that is 1H,1'H-2,2'-biindole in which the nitrogens have undergone formal oxidative coupling to positions 2 and 5 of hexyl (3S)-3-hydroxy-2-methyltetrahydrofuran-3-carboxylate (the 2R,3S,5S product), and in which the 3 and 3' positions of the biindole moiety have also undergone formal oxidative coupling to positions 3 and 4 of 1,5-dihydro-2H-pyrrol-2-one. It has a role as an EC 2.7.11.11 (cAMP-dependent protein kinase) inhibitor. It is an organic heterooctacyclic compound, a gamma-lactam, a tertiary alcohol, a carboxylic ester, a hemiaminal, a semisynthetic derivative and an indolocarbazole. It derives from a K-252a.
The molecule <smiles>C=1C(N(C)C(=O)[C@@H](OC2=CC=C(C=C2)OC3=NC4=CC=C(C=C4O3)Cl)C)=C(C=CC1)F</smiles> is A 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide that has S-configuration. It is also related to or classified as 2-{4-[(6-chloro-1,3-benzoxazol-2-yl)oxy]phenoxy}-N-(2-fluorophenyl)-N-methylpropanamide .
The molecule <smiles>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC=CC=C3)OC[C@@H]1C)C)OC)C</smiles> is 1-[(5S,6R,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@@H]([C@H](O1)O)O)O)O)O</smiles> is d-Mannopyranose having alpha-configuration at the anomeric centre. It has a role as an epitope. It is an enantiomer of an alpha-L-mannose.
The molecule <smiles>O=C1N(C=CCC(=O)OC(C(C)(C)C)CC(CCC(CC1C)C)C)C</smiles> is Laingolide. It is also related to or classified as lactam . It is also related to or classified as macrolide .
The molecule <smiles>C\C=C\CCC1CCCC(=O)O1</smiles> is A jasmolactone in which the double bond adopts a trans-configuration. It has the role of volatile oil component. It is also related to or classified as jasmolactone .
The molecule <smiles>[C@@H]1([C@@H](C[C@H]([C@@H](O1)C)O)O)OCCCCCCCCCCCCCCCCCC/C=C/C(SCCNC(CCNC(=O)[C@@H](C(COP(OP(OC[C@H]2O[C@@H](N3C4=C(C(=NC=N4)N)N=C3)[C@@H]([C@@H]2OP(O)(O)=O)O)(=O)O)(=O)O)(C)C)O)=O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of oscr#37. Its functional parent is oscr#37. It is a conjugate acid of oscr#37-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>C1=C(C=C(C(=CC1=O)[O-])O)C(=O)O</smiles> is a hydroxy monocarboxylic acid anion that is the conjugate base of stipitatic acid, obtained by deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a 5-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a stipitatic acid. It is a conjugate acid of a stipitatate(2-).
The molecule <smiles>Cl.C1=C(C=CC(=C1)CC(C(CN(C)C)C)(O)C)Cl</smiles> is Clobutinol hydrochloride. It is also related to or classified as benzenes, organic amino compound.
The molecule <smiles>CN1[C@H]2C[C@@H](C[C@@H]1[C@@H](O)C2)OC(=O)C(CO)c1ccccc1</smiles> is (6S)-6-hydroxyhyoscyamine. Its functional parent is atropine. It is also related to or classified as tertiary amine .
The molecule <smiles>CCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol in which the 1- and 2-acyl groups are specified as capryl (decanoyl) and oleoyl (9Z-octadecenoyl) respectively. It is a 1,2-diacyl-sn-glycerol, a 1-decanoyl-2-oleoylglycerol and a decanoate ester. It derives from an oleic acid.
The molecule <smiles>O1C(C2C(CC3=C(C2)C(=C(OC)C=C3OC)CC=C(C)C)C4=C1C=C(O)C=C4)(C)C</smiles> is Heterophylol. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H](N)C(=O)OP(O)(O)=O</smiles> is D-alanyl phosphate. It is also related to or classified as aminoacyl phosphate, D-alanine derivative.
The molecule <smiles>O=NN1CN(CN(C1)N=O)N=O</smiles> is 1,3,5-trinitroso-1,3,5-triazinane. It is also related to or classified as nitrosamine . It is also related to or classified as 1,3,5-triazinanes.
The molecule <smiles>O=C([O-])[C@@H](NC(CC[NH3+])=O)CCC[NH3+]</smiles> is major species at pH 7.3. It is also related to or classified as dipeptide .