mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CN(C)C1=CC2=C(C=C1)[NH+]=C3C(=CC(=O)C(=C3O2)O)C(=O)O</smiles> is an organic cation that is 3,4-dihydroxyphenoxazin-5-ium carrying additional carboxy and dimethylamino groups at positions 1 and 7 respectively. The chloride salt is the histological dye 'gallocyanin'. It has a role as a fluorochrome and a histological dye.
The molecule <smiles>CC(C)C1=C(C=C2C(=C1)CC[C@@H]3[C@]24CCC[C@@]3(CO[C@H]4OC)C)O</smiles> is an abietane diterpenoid isolated from the stem bark of Fraxinus sieboldiana. It has a role as a plant metabolite. It is an abietane diterpenoid, a cyclic ether and a tetracyclic diterpenoid.
The molecule <smiles>C([C@@H]1[C@@H]([C@H]([C@H](O1)O)O)O)O</smiles> is a D-xylofuranose that has alpha configuration at the anomeric centre. It is a pentose and a D-xylofuranose. It is an enantiomer of an alpha-L-xylofuranose.
The molecule <smiles>[H]C(C=C)=C([H])C([H])=C([H])C(O)=O</smiles> is hepta-2,4,6-trienoic acid. It is also related to or classified as heptatrienoic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COc1cc(cc(C\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C)c1O)C(O)=O</smiles> is 3-hexaprenyl-4-hydroxy-5-methoxybenzoic acid. It has the role of mouse metabolite. Its functional parent is benzoic acid. It is a conjugate acid of 3-hexaprenyl-4-hydroxy-5-methoxybenzoate. It is also related to or classified as methoxybenzoic acid, monohydroxybenzoic acid.
The molecule <smiles>O=C1C(C(=O)N)=COC(=C1)/C=C/CCCCCCCCC(=O)O</smiles> is Himeic acid B. It is also related to or classified as long-chain fatty acid .
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)CN(C)C)C)OC)C</smiles> is N-[(5R,6R,9R)-8-[2-(dimethylamino)-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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)O</smiles> is a tripeptide consisting of AcTyrGlyGly with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a monoazo compound, a tripeptide and an organoarsenic compound.
The molecule <smiles>CCCCCCCCCCCC(=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. It has a role as a human metabolite, a Saccharomyces cerevisiae metabolite, an Escherichia coli metabolite and a mouse metabolite. It derives from a myristoyl-CoA and a 3-oxotetradecanoic acid. It is a conjugate acid of a 3-oxotetradecanoyl-CoA(4-).
The molecule <smiles>N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O</smiles> is A dipeptide composed of L-phenylalanine and L-histidine joined by a peptide linkage. It has the role of metabolite. Its functional parent is L-histidine. Its functional parent is L-phenylalanine. It is also related to or classified as dipeptide .
The molecule <smiles>S(=O)(=O)(O)C1=C(O)C(O)=CC=C1C(=O)NCCCNCCCNC(=O)C[C@](O)(C(=O)O)CC(=O)NCCCCNCCCNC(=O)C2=C(S(=O)(=O)O)C(O)=C(O)C=C2</smiles> is Petrobactin disulfonate. It is also related to or classified as organosulfur compound, sulfonic acid derivative.
The molecule <smiles>CC[NH+](CC)CC(=O)NC1=C(C=CC=C1C)C.O.[Cl-]</smiles> is the monohydrate form of lidocaine hydrochloride. It has a role as a local anaesthetic and an anti-arrhythmia drug. It contains a lidocaine hydrochloride.
The molecule <smiles>C[As](=O)(C)[O-]</smiles> is the arsenic oxoanion that is the conjugate base of dimethylarsinic acid. It derives from an arsinate. It is a conjugate base of a dimethylarsinic acid.
The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)C[C@H](O)C2)=C\C(O)=O</smiles> is A cyclic ether that is phaseic acid in which the keto group has been reduced to the corresponding alcohol such that the two hydroxy groups are on the same side of the 6-membered ring. Its functional parent is phaseic acid. It is also related to or classified as tertiary alcohol . It is also related to or classified as secondary alcohol . It is also related to or classified as 6-hydroxy monocarboxylic acid, cyclic ether, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C[C@@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=CC=C3F)C(=O)N(C[C@@H]1OC)C)C)CC4CC4</smiles> is N-[(5R,6R,9S)-8-(cyclopropylmethyl)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-2-fluorobenzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C(O)/C=C/C=C/[C@@H]1O[C@@H]2[C@@](OCC[C@@H]2C)(C)[C@@H]3[C@@]([C@H]1O)(O)[C@@H]4[C@H](CC(C)=CC4)C=C3C</smiles> is Pyrenulic acid C. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>Oc1c[nH]c2ccccc2c1=O</smiles> is A quinoline having the keto group at the 4-position and an additional hydroxy substituent at the 3-position. Its functional parent is 4-quinolone. It is a conjugate acid of quinolin-4(1H)-one-3-olate. It is also related to or classified as quinolone, monohydroxyquinoline.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)N)O)N)O)N</smiles> is a carbamoylkanamycin that is kanamycin A bearing a single carbamoyl substituent located at position 6'' (on the 3-aminoglucose ring). It derives from a kanamycin A. It is a conjugate base of a 6''-O-carbamoylkanamycin A(4+).
The molecule <smiles>C[C@H]1C[C@@H]([C@@H]([C@H](/C=C(/[C@@H]([C@H](/C=C\\C=C(\\C(=O)NC2=CC(=O)C(=C(C1)C2=O)NCC=C)/C)OC)OC(=O)N)\\C)C)O)OC</smiles> is a 19-membered macrocyle that is geldanamycin in which the methoxy substituent attached to the benzoquinone moiety has been replaced by an allylamino group. It is a potent inhibitor of heat shock protein 90 (Hsp90). A less toxic analogue than geldanamycin, it induces apoptosis and displays antitumour effects. It has a role as an antineoplastic agent, a Hsp90 inhibitor and an apoptosis inducer. It is a secondary amino compound, an ansamycin, a carbamate ester, an organic heterobicyclic compound and a member of 1,4-benzoquinones. It derives from a geldanamycin.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@@H]([C@@H](CN([C@@H](CO2)C)C(=O)C3CC3)C)OC)C</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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@]([H])(CC[C@@]3(O)C1=CC(=O)[C@]1([H])C[C@@H](O)[C@@H](O)C[C@]21C)[C@@](C)(O)[C@@H](CCC(C)(C)O)OP(O)(O)=O</smiles> is 20-hydroxyecdysone 22-phosphate. It is a conjugate acid of 20-hydroxyecdysone 22-phosphate(2-). It is also related to or classified as ecdysone phosphate.
The molecule <smiles>O(C1=C(O)C(=CC(=C1)CO)CC=C(C)C)C</smiles> is 1-[2'-hydroxy-3'-methoxy-5'-(hydroxy-methyl)phenyl]-3-methyl-but-2-ene. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)C(=O)N(C[C@H]([C@H](CN([C@@H](CO2)C)CC3=CC=NC=C3)C)OC)C</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(pyridin-4-ylmethyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CN(CCN1)C2=CC(=CC=C2)Cl</smiles> is a N-arylpiperazine that is piperazine carrying a 3-chlorophenyl substituent at position 1. It is a metabolite of the antidepressant drug trazodone. It has a role as a drug metabolite, a serotonergic agonist, an environmental contaminant and a xenobiotic. It is a N-arylpiperazine and a member of monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC=C(C=C1)[N+](=O)[O-])C(=O)N[C@@H](CCC(=O)N)C(=O)O</smiles> is a dipeptide consisting of L-phenylalanine nitro-substituted at C-4 of the phenyl ring and connected to L-glutamine via a peptide bond. It has a role as an epitope.
The molecule <smiles>C1=CC(=CC=C1[N+](=O)[O-])OC2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COS(=O)(=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C(=O)O)O[C@@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COS(=O)(=O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)COS(=O)(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)C(=O)O)O[C@@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COS(=O)(=O)O)O)O)NS(=O)(=O)O)O)O)OS(=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)O</smiles> is an amino octasaccharide comprising three D-GlcNS(6S) residues, one D-GlcNS(6S) residue, two D-GlcA(2S) residues and two D-GlcA residues (with one at the reducing end joined to 4-nitrophenol via a glycosidic linkage). It is an amino octasaccharide, a carbohydrate acid derivative and an oligosaccharide sulfate.
The molecule <smiles>CCCC(O)CC([O-])=O</smiles> is 3-hydroxyhexanoate. Its functional parent is hexanoate. It is also related to or classified as hydroxy monocarboxylic acid anion.
The molecule <smiles>C[C@@H]1CN[C@@H](COC2=C(C=CC(=C2)NC(=O)C3=CC=C(C=C3)OC)C(=O)N(C[C@@H]1OC)C)C</smiles> is 4-methoxy-N-[(5R,6R,9R)-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>[Na+].[Na+].[Na+].[Na+].[Na+].CC(C)CCCCC(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCNCS([O-])(=O)=O)C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CCNCS([O-])(=O)=O)NC1=O)[C@@H](C)O</smiles> is colistin B in which each of the primary amino groups is converted into the corresponding aminomethanesulfonic acid sodium salt, commonly by treatment with formaldehyde followed by sodium bisulfite. Its functional parent is colistin B. It is also related to or classified as peptide antibiotic, organic sodium salt, polymyxin.
The molecule <smiles>CCCCCCCCCCCCCCC/C=C/[C@H]([C@H](CO)[NH3+])O</smiles> is a cationic sphingoid that is the conjugate acid of C20 sphingosine, obtained by protonation of the primary amino function; major species at pH 7.3. It is a conjugate acid of a C20 sphingosine.
The molecule <smiles>CC1=CC2=C(C=C1)C(OC3=C(C4=C(C(=C23)O)C(=O)C5=C[C@H]6C[C@H]7[C@]5(O4)[C@@](C6=O)(OC7(C)C)C/C=C(\\C)/C(=O)O)C(C)(C)C=C)(C)C</smiles> is an organic heteroheptacyclic compound isolated from the bark of Indonesian Garcinia gaudichaudii and exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a bridged compound, a cyclic ether, a cyclic ketone, an organic heteroheptacyclic compound, an oxo monocarboxylic acid and an alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>Fc1cccc(F)c1C(=O)NC(=O)Nc1ccc(Cl)cc1</smiles> is A benzoylurea insecticide that is urea in which a hydrogen attached to one of the nitrogens is replaced by a 4-chlorophenyl group, and a hydrogen attached to the other nitrogen is replaced bgy a 2,6-difluorobenzoyl group. It has the role of insect sterilant. Its functional parent is 1,3-difluorobenzene. It is also related to or classified as benzoylurea insecticide, monochlorobenzenes.
The molecule <smiles>CC(=O)N[C@@H](CC1=CC(=C(C=C1)O)N=NC2=CC=C(C=C2)[As](=O)(O)O)C(=O)NCC(=O)NCC(=O)NNC(=O)OC(C)(C)C</smiles> is a tripeptide consisting of AcTyrGlyGlyNHNHBoc with a (4-arsonophenyl)diazenyl group at the 3-position on the tyrosine phenyl ring. It is a tripeptide, a carbohydrazide, a monoazo compound and an organoarsenic compound.
The molecule <smiles>O=C1C2=C(OC(=C1)C)O[C@]3(CC[C@H]4[C@]([C@@H]3C2)(CC[C@@H]5[C@@]4(C[C@H](OC(=O)C)[C@@H](C5(C)C)OC(=O)C)C)C)C</smiles> is Sartorypyrone B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C=1(C(=C2C(C3=C(C=C(O)C(C(O)=O)=C3C)C(C2=C(O)C1O)=O)=O)O)[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO</smiles> is A tetrahydroxyanthraquinone that is that is 1,3,4,6-tetrahydroxy-9,10-anthraquinone substituted by a methyl group at position 8, a carboxy group at position 7 and a 1,5-anhydro-D-glucitol moiety at position 2 via a C-glycosidic linkage. It is a natural dye isolated from several insects such as Dactylopius coccus. It has the role of animal metabolite. It has the role of histological dye. It is a conjugate acid of carminate(2-). It is also related to or classified as C-glycosyl compound, monocarboxylic acid, tetrahydroxyanthraquinone.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCCCC/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine 40:3 in which the acyl groups specified at positions 1 and 2 are eicosanoyl and (11Z,14Z,17Z)-eicosatrienoyl respectively. It derives from an all-cis-icosa-11,14,17-trienoic acid and an icosanoic acid.
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[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@H]([C@@H]([C@@H]([C@@H](O5)C)O)O)O)NC(=O)C)O)CO)O)O)O</smiles> is a branched amino pentasaccharide consisting of the linear trisaccharide alpha-D-galactosyl-(1->3)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosamine having alpha-L-fucosyl residues attached at position 2 of the galactose and position 4 of the glucosamine. It is an amino pentasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC=C3Cl)C(=O)N(C[C@@H]1OC)C)C</smiles> is 2-chloro-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1C2=C(O)C=C(OC)C=C2[C@H](O)C3C1CO[C@@](C3)(OC)C</smiles> is Scytalol B. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>C1CC=C2[C@]([C@H]1O)([C@H]([C@H](C=C2)C)CC[C@H]3OC(C[C@@H](C3)O)=O)[H]</smiles> is A carbobicyclic compound that is ML-236C substituted by a hydroxy group at position 8S. It is a fungal metabolite isolated from Penicillium citrinum and exhibits anticholesteremic activity. It has the role of antiatherosclerotic agent. It has the role of antimicrobial agent. It has the role of EC 1.1.1.34/EC 1.1.1.88 (hydroxymethylglutaryl-CoA reductase) inhibitor. It has the role of antilipemic drug. It has the role of anticholesteremic drug. It has the role of fungal metabolite. Its functional parent is ML-236C.  It is also related to or classified as polyketide . It is also related to or classified as secondary alcohol . It is also related to or classified as hexahydronaphthalenes, 2-pyranones, carbobicyclic compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(CC(=O)N[C@H](CC1=CC=CC=C1)C(=O)N[C@H]([C@@H](C)OC2[C@@H]([C@@H]([C@@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@H]([C@@H]([C@@H]([C@@H](O4)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O[C@H]6[C@H]([C@@H]([C@@H]([C@@H](O6)C)NC(=O)C)O)OC)O)O)O)OC)O)C(=O)N[C@H](C)C(=O)N[C@@H](C)COC7[C@@H]([C@@H]([C@H]([C@@H](O7)C)OC)OC)O)O</smiles> is a glycopeptidolipid antigen from clinically prominent members of the Mycobacterium avium serocomplex. It has a role as an antigen.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H]([C@@H](O[C@@H]2C(=O)O)O)O)O)O)O)O</smiles> is a glycosylglucopyranuronic acid consisting of beta-D-xylopyranose and beta-D-glucopyranuronic acid residues joined in sequence by a (1->4) glycosidic bond. It is a monocarboxylic acid and a glycosylglucopyranuronic acid. It derives from a beta-D-glucuronic acid and a beta-D-xylose.
The molecule <smiles>C(=O)(C(N)CCCCNC(C1C(CC=N1)C)=O)O</smiles> is an N-acyl-amino acid that is lysine in which one of the amino nitrogens at position N6 is replaced by a 3-methyl-3,4-dihydro-2H-pyrrole-2-carbonyl group. It is also related to or classified as secondary carboxamide . It is also related to or classified as pyrroline . It is also related to or classified as N-acyl-amino acid, lysine derivative.
The molecule <smiles>CC(C)CCCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O</smiles> is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 14-methylpentadec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.
The molecule <smiles>Cc1[nH]c2ccccc2c(=O)c1O</smiles> is A quinolin-4-one having methyl and hydroxy substituents at the 2- and 3-positions respectively. It is a conjugate acid of 2-methyl-4-oxo-1,4-dihydroquinolin-3-olate. It is also related to or classified as quinolone.
The molecule <smiles>O1C(OC=2C=C(OC)C3=C(O)C=4CO[C@H]([C@H](C4C(=C3C2)C=5C=6C(C(O)=C7C5[C@H](O)[C@H](C)OC7)=C(OC)C=C(C6)OC8OC(C(OC)C(C8O)O)CO)O)C)C(O)C(O)C(C1CO)OC</smiles> is (3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-5-[(3S,4S)-7-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxy-4,10-dihydroxy-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromen-5-yl]-9-methoxy-3-methyl-3,4-dihydro-1H-benzo[g]isochromene-4,10-diol. It is also related to or classified as glycoside . It is also related to or classified as lignan .
The molecule <smiles>OC[C@@H](O)[C@@H](O)[C@H](O)C(=O)C(O)=O</smiles> is A ketoaldonic acid that is D-gluconic acid in which the hydroxy group at position 2 has been oxidised to a keto group. It has the role of bacterial metabolite. Its functional parent is D-gluconic acid. It is a conjugate acid of 2-dehydro-D-gluconate. It is also related to or classified as keto-D-gluconic acid.
The molecule <smiles>CCOC(=O)c1ccccc1C(=O)OCC</smiles> is the diethyl ester of benzene-1,2-dicarboxylic acid. It has the role of teratogenic agent. It has the role of neurotoxin. It has the role of plasticiser. It is also related to or classified as ethyl ester .  It is also related to or classified as diester . It is also related to or classified as phthalate ester.
The molecule <smiles>CCC(=O)N[C@@H]1[C@H](C[C@@](O[C@H]1[C@@H]([C@@H](CO)O[C@@]2(C[C@@H]([C@H]([C@@H](O2)[C@@H]([C@@H](CO)O[C@@]3(C[C@@H]([C@H]([C@@H](O3)[C@@H]([C@@H](CO)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O[C@@]5(C[C@@H]([C@H]([C@@H](O5)[C@@H]([C@@H](CO)O[C@@]6(C[C@@H]([C@H]([C@@H](O6)[C@@H]([C@@H](CO)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)NC(=O)CC)O)C(=O)O)O)(C(=O)O)O)O</smiles> is an N-propionylated alpha-(2->8)-linked homosialopolysaccharide consisting of six alpha-D-N-propionylneuraminyl residues joined by (2->8) linkages (i.e. [8)-alpha-Neu5Pr-(2->]n where n = 6).
The molecule <smiles>CCCCCCCC/C=C/CCCCCCCC(=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 octadecenoyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is a conjugate base of a trans-9-octadecenoyl-CoA.
The molecule <smiles>C1[C@H]([NH2+]CC(C1)(C)C)C(=O)[O-]</smiles> is major microspecies at pH 7.3. It is also related to or classified as piperidinecarboxylate, zwitterionic group.
The molecule <smiles>O=C1NC(C(=O)NC1CC=2C3=C(C=CC=C3)NC2)CC(C)C</smiles> is Cyclo(L-leucyl-L-trytophyl). Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCS(=O)(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)C)C</smiles> is N-[(4R,7S,8R)-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]ethanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1CCC(CC1)NC\\2C3=CC=CC=C3C(=O)/C2=C/C4=CC=CC=C4</smiles> is a 2-benzylidene-3-(cyclohexylamino)indan-1-one in which the double bond has E configuration. An inhibitor of the dual specificity phosphatase 6 (Dusp6). It has a role as an EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor and an apoptosis inducer.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COC1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a glycodihydroceramide that is a sphinganine derivative having a D-galactosyl group at the 1-position and a tetracosanoyl group attached to the nitrogen. It has a role as a hapten.
The molecule <smiles>CCOC(=O)C#C</smiles> is the ethyl ester of prop-2-ynoic acid. It is also related to or classified as ethyl ester . It is also related to or classified as ynoate ester . It is also related to or classified as terminal acetylenic compound .
The molecule <smiles>CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC\C(C)=C\CC1(O)C(C)C(=O)c2ccccc2C1=O</smiles> is 3-hydroxy-2-methyl-3-phytyl-2,3-dihydro-1,4-naphthoquinone. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as phylloquinones.
The molecule <smiles>O=C1C2=C(O)C3=C(C(O)CC(C3O[C@H]4O[C@@H]([C@H](O)[C@@H](C4)N(C)C)C)(O)CC)C(=C2C(=O)C5=C1C(O)=CC=C5O)O</smiles> is Obelmycin H. It is also related to or classified as quinone . It is also related to or classified as tetracenes.
The molecule <smiles>CC(=CCC/C(=C/CC/C(=C/CC/C(=C/CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\CC/C(=C\\COP(=O)(O)OP(=O)(O)O)/C)/C)/C)/C)/C)/C)/C)/C)/C)/C)C</smiles> is a tridecaprenyl diphosphate having three (E)- and seven (Z)-double bonds. It is a conjugate acid of a tri-trans,poly-cis-undecaprenyl diphosphate(3-).
The molecule <smiles>CCCCC/C=C\\C[C@H](/C=C/C=C\\C/C=C\\CCCC(=O)[O-])O</smiles> is a polyunsaturated fatty acid anion that is the conjugate base of 12(R)-HETE, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is an icosanoid anion, a long-chain fatty acid anion, a HETE anion and a hydroxy polyunsaturated fatty acid anion. It is a conjugate base of a 12(R)-HETE.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)C3CCC3)C(=O)N(C[C@@H]1OC)C)C)CC4=CC=NC=C4</smiles> is N-[(4R,7R,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(pyridin-4-ylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclobutanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>O=C1N=C(N)C=CN1[C@@H]2O[C@H](C(=O)O)[C@@H](NC(=O)C[C@@H](N)CCN=C(N)N)C=C2</smiles> is Demethylblasticidin S. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCC(=O)[O-]</smiles> is a straight-chain saturated fatty acid anion that is the conjugate base of pentacosanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is a very long-chain fatty acid anion and a straight-chain saturated fatty acid anion. It is a conjugate base of a pentacosanoic acid.
The molecule <smiles>CS(O)(=O)=O.[H][C@@]12Cc3c[nH]c4cccc(c34)[C@@]1([H])C[C@H](CN2C)C(=O)N[C@@]1(O[C@]2(O)N([C@@H](C(C)CC)C(=O)N3CCC[C@@]23[H])C1=O)C(C)C</smiles> is the methanesulfonic acid salt of dihydro-beta-ergocryptine. It is also related to or classified as methanesulfonate salt.
The molecule <smiles>CCCCCCCCC[C@@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O)O</smiles> is tetraanion of (S)-3-hydroxylauroyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a fatty acyl-CoA(4-), an 11,12-saturated fatty acyl-CoA(4-) and a medium-chain fatty acyl-CoA(4-). It is a conjugate base of a (S)-3-hydroxylauroyl-CoA.
The molecule <smiles>CC1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)C(F)(F)F</smiles> is a trifluoroacetamide, a tertiary carboxamide, a secondary carboxamide and a member of thiophenes. It derives from an alpha-amino acid.