mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O</smiles> is a trisaccharide that is beta-D-galactopyranose in which the hydroxy groups at positions 2 and 3 have been converted into the corresponding beta-D-glucopyranosyl and beta-D-mannopyranosyl derivatives, respectively. It derives from a beta-D-Glcp-(1->2)-beta-D-Galp.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCO[P+](=O)O</smiles> is a phosphonic ester that is the monoethyl ester of phosphonic acid. A fungicide used (as its aluminium salt) for various horticultural crops used to control a range of diseases including Phytophthora, Pythium and Plasmopara. It has a role as an antifungal agrochemical. It is a conjugate acid of a fosetyl(1-).
The molecule <smiles>C1CNC1</smiles> is azetidine. It is also related to or classified as saturated organic heteromonocyclic parent, azacycloalkane, azetidines.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC[C@@](C)(O)C=C</smiles> is A (6E)-nerolidol in which the hydroxy group at positon 3 adopts an R-configuration. It is a fertility-related volatile compound secreted by the queens of higher termites from the subfamily Syntermitinae. It has the role of animal metabolite. It is also related to or classified as (6E)-nerolidol .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)O</smiles> is a straight-chain, sixteen-carbon, saturated long-chain fatty acid. It has a role as an EC 1.1.1.189 (prostaglandin-E2 9-reductase) inhibitor, a plant metabolite, a Daphnia magna metabolite and an algal metabolite. It is a long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a hexadecanoate.
The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(O)C(O)C5O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(OC(=O)C)(C)C)C</smiles> is (3b,16a,20R)-25-Acetoxy-3,16,20,22-tetrahydroxy-5-cucurbiten-11-one 3-glucoside.  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>C1=C(C=C(C(=C1O)[O-])O)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O</smiles> is a flavonoid oxoanion resulting from the deprotonation of the hydroxy group at position 7 of myricetin 3-O-beta-D-glucopyranoside. The major species at pH 7.3. It is a conjugate base of a myricetin 3-O-beta-D-glucopyranoside.
The molecule <smiles>C[C@H]1CC[C@H]2[C@@H]1[C@H](O)OC=C2C(O)=O</smiles> is an iridoid monoterpenoid that is 1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid substituted at positions 1 and 7 by hydroxy and methyl groups respectively; the aglycone of 7-deoxyloganic acid. It has the role of plant metabolite. It is a conjugate acid of 7-deoxyloganetate. It is also related to or classified as cyclopentapyran, iridoid monoterpenoid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(C)NC1=NC(=NC(=N1)N)Cl</smiles> is a chloro-1,3,5-triazine that is 6-chloro-1,3,5-triazine-2,4-diamine in which one of the hydrogens of the amino group is replaced by a propan-2-yl group. It has a role as a marine xenobiotic metabolite. It is a chloro-1,3,5-triazine and a diamino-1,3,5-triazine. It derives from a 6-chloro-1,3,5-triazine-2,4-diamine.
The molecule <smiles>CCNCC.C[C@H]([C@@H](C(=O)NCC(=O)N[C@@H](CC1=CNC2=CC=CC=C21)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC3=CC=CC=C3)C(=O)N)NC(=O)[C@H](CC4=CC=C(C=C4)OS(=O)(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H]5CCC(=O)N5)O</smiles> is the diethylamine salt of ceruletide. It has a role as a gastrointestinal drug and a diagnostic agent. It contains a ceruletide.
The molecule <smiles>CC(=CCC1=C(C=CC(=C1)CC(=O)C(=O)[O-])O)C</smiles> is a 2-oxo monocarboxylic acid anion that is the conjugate base of 3-dimethylallyl-4-hydroxyphenylpyruvic acid. It derives from a pyruvate. It is a conjugate base of a 3-dimethylallyl-4-hydroxyphenylpyruvic acid.
The molecule <smiles>C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O</smiles> is an L-rhamnose in cyclic pyranose form. It is also related to or classified as L-rhamnose.
The molecule <smiles>C1=CC=C2C(=C1)[C@]34CC[NH+]5CC6=CCOC([C@]([C@]6(C[C@@]35[H])[H])([C@@]4(N2)[H])[H])O</smiles> is major microspecies at pH 7.3. It is a conjugate acid of caracurine VII. It is also related to or classified as primary alcohol . It is also related to or classified as organic heterohexacyclic compound, monoterpenoid indole alkaloid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=NC=C3)[C@@H](C)CO)C)CN(C)CC4=CC=CC=C4</smiles> is N-[(3R,9R,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CC1=CC=C(C=C1)F)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)NC(=O)CN</smiles> is a fifteen-membered glycopeptide comprising glycyl, isoleucyl, alanyl, glycyl, 4-fluorophenylalanyl, (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence.
The molecule <smiles>O=C1C2=C(OC(=C1)[C@@](O)([C@H](O)C=CC)C)C3=C(O)C4=C([C@@H](O)CCC4=O)C=C3C=C2CC(=O)O</smiles> is Shellmycin A. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CCCCN3[C@@H]2CO)C(=O)NC4=CC=CC=C4)O</smiles> is (8S,9R,10S)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-N-phenyl-1,6-diazabicyclo[6.2.0]decane-6-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]3CO[C@@H]([C@H]3CO2)C4=CC(=C(C=C4)O)OC</smiles> is a lignan that is tetrahydro-1H,3H-furo[3,4-c]furan substituted by a 4-hydroxy-3,5-dimethoxyphenyl group at position 1 and a 4-hydroxy-3-methoxyphenyl group at position 4. It has been isolated from the stems of Sinocalamus affinis. It has a role as a plant metabolite. It is a lignan, a dimethoxybenzene, a furofuran and a polyphenol.
The molecule <smiles>CC[C@H]1C[C@]2(C[C@]3(C4=C(CC[NH+](C2)[C@@]13[H])C=5C=C(C=CC5N4)OC)C(=O)OC)[H]</smiles> is an ammonium ion derivative resulting from the protonation of the tertiary amino group of (-)-voacangine. The major species at pH 7.3. It is a conjugate acid of (-)-voacangine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>[H][C@]1(Nc2c(N[C@H]1C)nc(N)[nH]c2=O)[C@@H](C)Nc1ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]2O[C@H](COP([O-])(=O)O[C@@H](CCC([O-])=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O)[C@@H](O)[C@H]2O)cc1</smiles> is A tricarboxylic acid anion obtained by deprotonation of the carboxy and phosphate groups of 5,6,7,8-tetrahydrosarcinapterin; major species at pH 7.3. It is also related to or classified as tricarboxylic acid anion, organophosphate oxoanion.
The molecule <smiles>O=C/1N[C@H](C(=O)N(\C1=C\C2=CC=CC=C2)C)CC3=CC=CC=C3</smiles> is Diphenylalazine C. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C[C@H](OP([O-])(=O)OC[C@@H](O)[C@@H](O)[C@@H](O)Cn1c2cc(O)ccc2cc2c1nc(=O)[n-]c2=O)C(=O)N[C@@H](CCC([O-])=O)C([O-])=O</smiles> is the tetraanion of coenzyme F420-1 arising from deprotonation of the carboxylic acid and phosphate functions as well as the 3-position on the pyrimidinoquinoline ring system; major species at pH 7.3.  It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as ribitol phosphate.
The molecule <smiles>C[C@@]\\1([C@@H](C2=N/C1=C\\C3=C(C(=C(N3)CC4=C(C(=C(N4)CC5=C(C(=C(C2)N5)CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CCC(=O)[O-])CC(=O)[O-])CCC(=O)[O-])CC(=O)[O-]</smiles> is octaanion of precorrin-1 arising from global deprotonation of the carboxy groups. It is a conjugate base of a precorrin-1.
The molecule <smiles>CC(=O)N1CCN(CC1)c1ccc(OC[C@@H]2CO[C@](Cn3ccnc3)(O2)c2ccc(Cl)cc2Cl)cc1</smiles> is A cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine which dioxolane moiety has (2S,4R)-configuration. It is also related to or classified as cis-1-acetyl-4-(4-{[2-(2,4-dichlorophenyl)-2-(1H-imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methoxy}phenyl)piperazine.
The molecule <smiles>CC(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)[C@H](C(=O)NCCC(=O)NCCSC(=O)CC45C=CC=CC4O5)O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-(1,2-epoxy-1,2-dihydrophenyl)acetic acid. It is a conjugate acid of a 2-(1,2-epoxy-1,2-dihydrophenyl)acetyl-CoA(4-).
The molecule <smiles>CC1=[NH+][C@@H](CCN1)C([O-])=O</smiles> is A zwitterion obtained by transfer of a proton from the carboxy group to the nitrogen alpha to the carboxy group. The major species at pH 7.3. It is also related to or classified as zwitterion .
The molecule <smiles>[H]\C(C)=C1/C[NH2+][C@@]2([H])CC3=C(NC4=CC=CC=C34)C(=O)C[C@]1([H])[C@]2([H])C(=O)OC</smiles> is A secondary ammonium ion that is the conjugate acid of perivine obtained by protonation of the secondary amino group; major species at pH 7.3. It is a conjugate acid of perivine. It is also related to or classified as secondary ammonium ion .
The molecule <smiles>O=C1C=2C(O[C@H]([C@H]1C)C)=C(OC)C3=CC(OC)=CC(=C3C2O)OC</smiles> is (2S,3R)-5-hydroxy-6,8,10-trimethoxy-2,3-dimethyl-2,3-dihydro-4H-naphtho[2,3-b]-pyran-4-one. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(2-cyclopropyl-1-oxoethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-4-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCN(CC)CC(=O)OCC(=O)[C@]1(CC[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)O)C)O</smiles> is a glycinyl ester, an 11beta-hydroxy steroid, a 17alpha-hydroxy steroid, a glucocorticoid, a 3-oxo-Delta(4) steroid and a tertiary alpha-hydroxy ketone. It has a role as an anti-inflammatory drug and an immunosuppressive agent. It derives from a cortisone.
The molecule <smiles>S(OC[C@@H]1[C@@H]([C@@H]([C@@H](O)[C@H](O1)O)O)O)(O)(=O)=O</smiles> is A D-galactose 6-sulfate that has alpha configuration at the anomeric centre. Its functional parent is D-galactose. It is also related to or classified as D-galactose 6-sulfate . It is also related to or classified as monosaccharide sulfate.
The molecule <smiles>[C@@H]1(N2C=3C(=C(N=CN3)N)N=C2)O[C@H](COP(OP(OCC(C)(C(C(NCCC(NCCSC(/C=C/C4=CC(=C(C(=C4)O)O)OC)=O)=O)=O)O)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is tetraanion of (E)-5-hydroxyferuloyl-CoA arising from deprotonation of phosphate and diphosphate functions; major microspecies at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>CCCCCCCCCCCCC/C=C/[C@@H]([C@@H](CO)[NH3+])O</smiles> is a cationic sphingoid resulting from the protonation of the amino group of L-erythro-sphingosine; major species at pH 7.3. It is a conjugate acid of a L-erythro-sphingosine. It is an enantiomer of a sphingosine(1+).
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](C1=O)O)O)O)O</smiles> is a tetrahydroxycyclohexanone that is cyclohexanone having four hydroxy groups located at positions 2, 3, 4 and 5 (the 2S,3R,4S,5R-diastereomer). It derives from a scyllo-inositol.
The molecule <smiles>N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC=1C=CC(=CC1)O)CC=2C=CC=CC2)CCC(=O)N</smiles> is A tripeptide composed of L-glutamine, L-phenylalanine and L-tyrosine joined in sequence by peptide linkages. Its functional parent is L-phenylalanine. Its functional parent is L-tyrosine. Its functional parent is L-glutamine. It is also related to or classified as tripeptide .
The molecule <smiles>CCCCCCCCCCCC(=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)N1C=NC2=C1N=CN=C2N</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of lauric (dodecanoic) acid. It has the role of mouse metabolite. It has the role of Escherichia coli metabolite. Its functional parent is dodecanoic acid. It is a conjugate acid of lauroyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9R)-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. 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(=O)CCCN2C=C(CO[C@@H]1CN(C)CC3CCCCC3)N=N2)[C@@H](C)CO</smiles> is (8R,9S)-9-[[cyclohexylmethyl(methyl)amino]methyl]-6-[(2S)-1-hydroxypropan-2-yl]-8-methyl-10-oxa-1,6,13,14-tetrazabicyclo[10.2.1]pentadeca-12(15),13-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@H]1[C@H]2C[C@@H]([C@@H]1CCCCCCC(=O)[O-])OO2)OO</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of prostaglandin G1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It has a role as a human metabolite. It is a conjugate base of a prostaglandin G1.
The molecule <smiles>CC(COCOCC1CO1)([N+](=O)[O-])[N+](=O)[O-]</smiles> is a C-nitro compound consisting of methanediol having a glycidyl group attached to one oxygen and a 2,2-dinitropropyl group attached to the other. It is a C-nitro compound, an epoxide and an acetal. It contains a glycidyl group. It derives from a methanediol.
The molecule <smiles>[Gd+3].CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.CNC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.OC(=O)CN(CCN(CCN(CC(O)=O)CC([O-])=O)CC([O-])=O)CC([O-])=O</smiles> is gadopentetate dimeglumine. It has the role of MRI contrast agent. It is also related to or classified as gadolinium coordination entity.
The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1C(CCC(O)=O)=C(C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is A protochlorophyllide compound having vinyl substituents at the 2- and 4-positions. It is a conjugate acid of 2,4-divinyl protochlorophyllide a(2-). It is a conjugate acid of 2,4-divinyl protochlorophyllide a(1-). It is also related to or classified as methyl ester . It is also related to or classified as protochlorophyllides, dicarboxylic acid monoester.
The molecule <smiles>O.O.Cl[Mn]Cl</smiles> is a hydrate that is the dihydrate form of manganese(II) chloride. It has a role as a MRI contrast agent and a nutraceutical. It is a hydrate, an inorganic chloride and a manganese coordination entity. It contains a manganese(II) chloride.
The molecule <smiles>O([C@H]1[C@H](O)[C@H](O[C@@H](O)[C@@H]1NC(=O)C)CO[C@@H]2O[C@@H]([C@H](O)[C@H](O)[C@H]2NC(=O)C)CO)[C@@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O[C@@H]4O[C@H]([C@@H](O)[C@@H](O)[C@@H]4O)C)CO</smiles> is an amino tetrasaccharide that is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc in which the hydroxy group at position 6 of the acetamidoglucosyl group has been glycosylated by a 2-acetamido-beta-D-galactopyranosyl group. Its functional parent is alpha-L-Fucp-(1->2)-beta-D-Galp-(1->3)-beta-D-GlcpNAc. It is also related to or classified as amino tetrasaccharide.
The molecule <smiles>O=C1[C@@]23C(=O)N[C@H]([C@@H]2[C@H](C)C(=C[C@@H]3C=C(CC[C@H](C(C[C@H]1O)=O)O)C)C)CC(C)C</smiles> is Flavichalasine M. It has the role of fungal metabolite. It is also related to or classified as cytochalasin.
The molecule <smiles>COC1=C(C(=C2C(=C1)C3(C4=CC(=C(C(=C4O2)Cl)O)OC)C5=C(C=CC(=C5)C(=O)O)C(=O)O3)Cl)O</smiles> is a fluorescein compound having chloro substituents in the 4'- and 5'-positions, methoxy substituents in the 2'- and 7'-positions and a carboxy substituent at the 6-position. It has a role as a fluorochrome. It derives from a fluorescein.
The molecule <smiles>CCCCCCCCCCC[C@H](CC(=O)O[C@@H]1[C@H]([C@H](O[C@@H]([C@H]1O)CO)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)NC(=O)C)O</smiles> is a nucleotide-sugar oxoanion obtained by deprotonation of the diphosphate OH groups of UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetylglucosamine; major species at pH 7.3. It is a conjugate base of an UDP-3-O-[(3R)-3-hydroxytetradecanoyl]-N-acetyl-alpha-glucosamine.
The molecule <smiles>C1(C)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpene that is 1,1'-bi(cyclohexane)-1,3'-diene substituted at positions 4', 5, and 5 by methyl groups (the S- enantiomer).  It is also related to or classified as sesquiterpene . It is also related to or classified as cyclic hydrocarbon.
The molecule <smiles>C[C@H]1CC2=CC(=C(C=C2[C@@H]([C@H]1C)C3=CC(=C(C(=C3)OC)O)OC)O)OC</smiles> is a lignan that is 1,2,3,4-tetrahydronaphthalene substituted by methyl groups at positions 6 and 7, a hydroxy group at position 2, a methoxy group at position 3 and a 4-hydroxy-3,5-dimethoxyphenyl group at position 8. It has been isolated from the bark of Machilus robusta. It has a role as a plant metabolite. It is a lignan, a member of phenols and a dimethoxybenzene.
The molecule <smiles>[H][C@@]12Cc3c[nH]c4cccc(C1=C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N5CCC[C@@]25[H])C1=O)C(C)C)c34</smiles> is alpha-Ergocryptine in which the isobutyl (2-methylpropyl) substituent is replaced by sec-butyl (1-methylpropyl). It is a natural ergot alkaloid. Note that ergocryptine discussed in the literature prior to 1967, when beta-ergocryptine was separated from alpha-ergocryptine, is now referred to as alpha-ergocryptine. It is also related to or classified as ergot alkaloid.
The molecule <smiles>C[C@H](C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CCCCN3[C@H]2CO)C(=O)C4=CC5=C(C=C4)OCO5)O</smiles> is 1,3-benzodioxol-5-yl-[(8R,9S,10R)-9-[4-[(3R)-3-hydroxybut-1-ynyl]phenyl]-10-(hydroxymethyl)-1,6-diazabicyclo[6.2.0]decan-6-yl]methanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[Sm+3]</smiles> is a metal cation comprising samarium in the +3 oxidation state. It is a metal cation and a samarium molecular entity.
The molecule <smiles>C1=CC=C2C(=C1)C3=C4N2C(=O)C=CC4=NC=C3</smiles> is an indole alkaloid that is 6H-indolo[3,2,1-de][1,5]naphthyridine substituted by an oxo group at position 6. It has a role as a metabolite and an antimycobacterial drug. It is an indole alkaloid, an organic heterotetracyclic compound and an enone.
The molecule <smiles>COC(=O)[C@H]1C(=O)c2c(C)c3C=C4C(C=C)=C(C)C5=[N+]4[Mg--]46n3c2C1=C1[C@@H](CCC(O)=O)[C@H](C)C(C=c2c(C)c(C=C)c(=C5)n42)=[N+]61</smiles> is divinyl chlorophyllide a. It is a conjugate acid of divinyl chlorophyllide a(1-). It is also related to or classified as methyl ester . It is also related to or classified as dicarboxylic acid monoester, chlorophyllide.
The molecule <smiles>OC(=O)\C=C/C(=O)NC=O</smiles> is the N-formyl derivative of maleamic acid. Its functional parent is maleic acid. It is a conjugate acid of N-formylmaleamate. It is also related to or classified as alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CCC/C=C\\CCCCCCCC/C=C/[C@H]([C@H](CO)N)O</smiles> is a sphingoid that is sphingosine having an additional cis-double bond at position 14. It has a role as a mouse metabolite. It is a sphingoid and an aminodiol. It derives from a sphingosine. It is a conjugate base of a sphinga-4E,14Z-dienine(1+).
The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C=C(O)C=C(C3C([C@]2(C1)O)=O)O)C[C@@H]4[C@@](O)(CC[C@@H](C4(C)C)Cl)C)(C)C</smiles> is Napyradiomycin SC. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>O(CC1C(C(C=2C(C1)=CC(OC)=C(O)C2OC)C3=CC(OC)=C(O)C(OC)=C3)CO)C4OC(C(O)C(O)C4O)CO</smiles> is (+)-Lyoniresinol 9-glucoside. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>C/C=C/COP(=O)(O)OP(=O)(O)O</smiles> is an organic diphosphate formed by condensation of diphosphoric acid with crotyl alcohol. It derives from a crotyl alcohol.
The molecule <smiles>Cc1c(c[nH]c1C(O)=O)C(O)=O</smiles> is 3-Methylpyrrole-2,4-dicarboxylic acid.  It is also related to or classified as carboxylic acid . It is also related to or classified as pyrroles.
The molecule <smiles>[NH3+][C@@H](CC(O)C([O-])=O)C([O-])=O</smiles> is an L-alpha-amino acid anion resulting from deprotonation of the carboxy groups and protonation of the amino group of 4-hydroxy-L-glutamic acid. Its functional parent is L-glutamate(1-). It is a conjugate acid of 4-hydroxy-L-glutamate(2-). It is also related to or classified as L-alpha-amino acid anion .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H]1[C@H](O)[C@@H](N)C(O)O[C@@H]1CO</smiles> is A chitobiose consisting of D-glucosamine having an N-acetyl-beta-D-glucosaminyl residue attached at the 4-position. Its functional parent is beta-D-glucosaminyl-(1->4)-D-glucosamine. It is also related to or classified as chitobioses .
The molecule <smiles>C[C@H]1CN(C(=O)CCCN2C(=CN=N2)CO[C@@H]1CN(C)C(=O)NC3=CC=CC=C3F)[C@H](C)CO</smiles> is 3-(2-fluorophenyl)-1-[[(8S,9S)-6-[(2R)-1-hydroxypropan-2-yl]-8-methyl-5-oxo-10-oxa-1,6,14,15-tetrazabicyclo[10.3.0]pentadeca-12,14-dien-9-yl]methyl]-1-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C)[C@@H](CN[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CCSC)C(=O)O)NC[C@H](CS)N</smiles> is a dipeptide obtained from the tetrapeptide Cys-Val-Phe-Met by reduction of the amide carbonyl groups of the Cys and Val residues. It has a role as a peptidomimetic and an EC 2.5.1.58 (protein farnesyltransferase) inhibitor.
The molecule <smiles>Cl[C@@]12C(=O)C3=C4OCC(=CCCC(=CC[C@]1(OC(C)(C)[C@@H](C2)Cl)C(=O)C3=CC(=C4)O)C)C</smiles> is Napyradiomycin D1. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CC1(C(C1C(=O)OC(C#N)C2=CC(=C(C=C2)F)OC3=CC=CC=C3)C=C(Cl)Cl)C</smiles> is a carboxylic ester obtained by formal condensation between 3-(2,2-dichloroethenyl)-2,2-dimethylcyclopropanecarboxylic acid and (4-fluoro-3-phenoxyphenyl)(hydroxy)acetonitrile. It has a role as a pyrethroid ester insecticide and an agrochemical. It is an organochlorine compound, an organofluorine compound, a nitrile, an aromatic ether and a cyclopropanecarboxylate ester. It derives from a 3-(2,2-dichlorovinyl)-2,2-dimethylcyclopropanecarboxylic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N(O)CCCCC(NC(=O)C1(C)COC(=N1)c1ccccc1O)C(=O)OC(C)CC(=O)NC1CCCCN(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1=O</smiles> is A carboxylic ester-lactam that is a synthetic DDM (didehydroxymycobactin)-like lipopeptide.  It is also related to or classified as lactam . It is also related to or classified as carboxylic ester . It is also related to or classified as hydroxamic acid, 1,3-oxazoles.
The molecule <smiles>OC(=O)\C=C\C=C(/O)C(O)=O</smiles> is A hexadienedioic acid compound having a 2-hydroxy substituent and with configuration (2Z,4E). Its functional parent is muconic acid. It is a conjugate acid of (2Z,4E)-2-hydroxymuconate(2-). It is also related to or classified as hexadienedioic acid, 2-hydroxydicarboxylic acid.