mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H](COc1ccccc1Cc1ccccc1)N1CCCCC1</smiles> is A 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine that has R configuration. The racemate comprising equimolar amounts of (R)- and (S)-benproperine is used as a cough suppressant. It is also related to or classified as 1-[1-(2-benzylphenoxy)propan-2-yl]piperidine .
The molecule <smiles>C([C@@H]([C@H]([C@@H]([C@H](CO)O)O)O)O)O</smiles> is the L-enantiomer of iditol. It has a role as a fungal metabolite and a human metabolite. It is an enantiomer of a D-iditol.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCCCC(C)C)O)O</smiles> is an N-acyl-15-methylhexadecasphing-4-enine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>ClC1=C(O)C=C2CC(=CC=C[C@@H](OC)[C@]3(O)NC(O[C@H]([C@H](C=C([C@H](CC(N(C1=C2)[C@H]4O[C@H]([C@H](OC(=O)N)[C@H]([C@@H]4O)O)COC(=O)C)=O)OC(=O)NC)C)C)C3)=O)C</smiles> is Ansacarbamitocin B1. It is also related to or classified as O-acyl carbohydrate, fatty acid derivative.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1CC3=COC=N3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(1S,5R)-3-(4-oxazolylmethyl)-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>[O-]C(=O)CC[C@H](C)[NH3+]</smiles> is major species at pH 7.3. Published in DOI:10.1039/C6CY01625A. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>CCC[C@@H]1C[C@H](N(C)C1)C(=O)NC(C(C)Cl)[C@H]1O[C@H](SC)[C@H](OP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is clindamycin phosphate. Its functional parent is clindamycin. It is also related to or classified as amino sugar phosphate.
The molecule <smiles>C1CCC(CC1)N2C=NC3=C(N=C(N=C32)OC4=CC=CC5=CC=CC=C54)NC6=CC=C(C=C6)N7CCOCC7</smiles> is a member of the class of purines that is purine substituted at C-2 by a 1-naphthyloxy group, at C-4 by a 4-morpholinophenylamino group, and at N-9 by a cyclohexyl group. It has a role as an osteogenesis regulator and a SMO receptor agonist. It is a member of purines, a member of morpholines, an aromatic ether and a secondary amino compound. It derives from a hydride of a 9H-purine.
The molecule <smiles>CC[C@@H](CO)O</smiles> is a butane-1,2-diol of S-configuration. It is an enantiomer of a (R)-butane-1,2-diol. It derives from a hydride of a butane.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)NC4=CC=CC=C4</smiles> is 1-[[(3R,9S,10R)-16-[[anilino(oxo)methyl]amino]-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-1-methyl-3-phenylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>Nc1ncnc2n(cnc12)[C@@H]1O[C@H](COP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@@H]3OP([O-])(=O)O[C@@H]3[C@@H]2O)[C@@H](O)[C@H]1O</smiles> is A nucleotide-sugar oxoanion obtained by deprotonation of the phosphate and diphosphate OH groups of ADP-alpha-D-ribose 1'',2''-cyclic phosphate; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>C1C=CN=C1</smiles> is that one of the three tautomers of pyrrole which has the double bonds at positions 1 and 4. It is also related to or classified as pyrrole .
The molecule <smiles>O[C@H]1[C@@H]([C@H]([C@@H](O[C@@H]1CO)O)NC(=O)C)O[C@H](C)C(=O)N[C@H](C(=O)N[C@H](CCC(=O)[O-])C(=O)N)C</smiles> is conjugate base of muramyl dipeptide. Major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C1=CC2=CC(=CN=C2C(=C1)O)O</smiles> is a dihydroxyquinoline that is quinoline substituted by hydroxy groups at positions 3 and 8. Isolated from the centipede Scolopendra subspinipes, it exhibits cytotoxic activity against human tumour cell lines. It has a role as a metabolite and an antineoplastic agent. It is a quinoline alkaloid, a member of quinolines and a dihydroxyquinoline.
The molecule <smiles>C(CON)[C@@H](C(=O)[O-])[NH3+]</smiles> is an amino acid zwitterion arising from transfer of a proton from the carboxy to the amino group of L-canaline; major species at pH 7.3. It derives from a L-homoserine zwitterion. It is a tautomer of a L-canaline.
The molecule <smiles>CCOC1=CC=C(C=C1)[Si](C)(C)CCCC2=CC(=C(C=C2)F)OC3=CC=CC=C3</smiles> is an organosilicon compound that is dimethylsilane in which one of the hydrogens attached to the silicon is replaced by a 4-ethoxyphenyl group, while the other is replaced by a 3-(4-fluoro-3-phenoxyphenyl)propyl group. It is an insecticide used to control soil-borne insects. It has a role as a pyrethroid ether insecticide. It is an organofluorine compound, an organosilicon compound and an aromatic ether. It derives from a 4-(trimethylsilyl)phenol.
The molecule <smiles>[H+].OS([O-])(=O)=O.COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> is clopidogrel sulfate. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist. It is also related to or classified as azaheterocycle sulfate salt, organoammonium sulfate salt.
The molecule <smiles>OSS[O-]</smiles> is disulfanediolate(1-). It is a conjugate acid of disulfanediolate(2-). It is also related to or classified as sulfur oxoanion, inorganic disulfide.
The molecule <smiles>CC(C)(C)OC(=O)CC[C@]12[C@H](C3=CC=CC=C3CN(C1=O)CC=C)OC(=N2)C4=CC=C(C=C4)OCCCO</smiles> is 3-[(3aS,10bS)-2-[4-(3-hydroxypropoxy)phenyl]-4-oxo-5-prop-2-enyl-6,10b-dihydrooxazolo[4,5-d][2]benzazepin-3a-yl]propanoic acid tert-butyl ester. It is also related to or classified as tert-butyl ester . It is also related to or classified as benzazepine .
The molecule <smiles>CC(C)(C)OC(=O)CC[C@@]1([C@H](OC(=N1)C2=CC=C(C=C2)OCCCO)C3=CC=CC=C3)C(=O)N</smiles> is 3-[(4R,5R)-4-carbamoyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-oxazol-4-yl]propanoic acid tert-butyl ester. Its functional parent is alpha-amino acid. It is also related to or classified as tert-butyl ester . It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C(CO)(CO)[NH3+]</smiles> is major species at pH 7.3. Conjugated acid of CHEBI:45674. Published in DOI:10.1016/S1381-1177(00)00111-9. It is also related to or classified as two-alkyl ammonium ion .
The molecule <smiles>CCCSC1=NC(=CC2=CC=CS2)C(=O)N1C3=CC(=C(C=C3)F)Cl</smiles> is 3-(3-chloro-4-fluorophenyl)-2-(propylthio)-5-(thiophen-2-ylmethylidene)-4-imidazolone. 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]([C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)NC(=O)[C@H](CC3CCCCC3)NC(=O)CNC(=O)[C@H](C)NC(=O)C4(CC5=CC=CC=C5C4)NC(=O)CN)O</smiles> is a fifteen-membered glycopeptide comprising glycyl, 2-aminoindane-2-formyl, alanyl, glycyl, cyclohexylalanyl, (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>C1=CC(=CC=C1C2=C(C(=O)C(=C(C2=O)O)C3=CC=C(C=C3)O)O)O</smiles> is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as a fungal metabolite, an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an anticoagulant, an apoptosis inducer, an antineoplastic agent and an antibacterial agent. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).
The molecule <smiles>COC1=CC(=O)C(=CNNC(=O)C2=CC=CC=N2)C=C1</smiles> is N'-[(4-methoxy-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]-2-pyridinecarbohydrazide. It is also related to or classified as pyridinemonocarboxylic acid, aromatic carboxylic acid.
The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C/C(=C/C(OCCCCCCCCC(NC=2C(NC=3C2SSC3)=O)=O)=O)/C)C/C=C/[C@H]([C@H](C)O)C)O)O</smiles> is pseudomonic acid C--holothin. It is also related to or classified as lactam .  It is also related to or classified as enoate ester . It is also related to or classified as organosulfur heterocyclic compound.
The molecule <smiles>O[C@H]1[C@H](O)[C@H](O[C@H]([C@@H]1O)OCC=2C(O[C@@]([C@H]([C@@]3(O)CC[C@]4([C@@]5(C[C@H]([C@]6(CC=CC(=O)[C@@]6([C@]5(CC[C@@]43C)[H])C)O)O)[H])[H])C)(CC2C)[H])=O)CO</smiles> is 5alpha,6beta,17alpha-trihydroxywithanolide 27-O-beta-D-glucoside. It is also related to or classified as delta-lactone . It is also related to or classified as sterol 27-beta-D-glucosides .  It is also related to or classified as secondary alcohol .   It is also related to or classified as enone . It is also related to or classified as beta-D-glucoside . It is also related to or classified as 17alpha-hydroxy steroid, 6beta-hydroxy steroid, 5alpha-hydroxy steroid, monosaccharide derivative.
The molecule <smiles>CCC(=O)N1[C@@H]([C@H]([C@H]1CO)C2=CC=CC=C2)CN(CC)C(=O)C3=CC(=CC=C3)F</smiles> is N-ethyl-3-fluoro-N-[[(2S,3R,4S)-4-(hydroxymethyl)-1-(1-oxopropyl)-3-phenyl-2-azetidinyl]methyl]benzamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>Cc1ncc(C[n+]2csc(CCOP([O-])([O-])=O)c2C)c(N)n1</smiles> is an organophosphate oxoanion that is the conjugate base of thiamine(1+) monophosphate(1-), arising from the deprotonation of the phosphate group. Major microspecies at pH 7.3. It has the role of human metabolite. It is also related to or classified as thiamine phosphate, vitamin B1, organophosphate oxoanion.
The molecule <smiles>C1=CC(=C(C2=C1NC=C2O)Cl)Br</smiles> is a member of the class of hydroxyindoles that is indoxyl carrying additional chloro and bromo substituents at positions 4 and 5 respectively. It has a role as a chromogenic compound. It is a bromoindole, a member of hydroxyindoles, a chloroindole and a heteroaryl hydroxy compound. It derives from an indoxyl.
The molecule <smiles>C1=CC=C2C(=C1)C=CC3=CC=CC=C3N2</smiles> is a mancude organic heterotricyclic parent that consists of a seven-membered nitrogen hetrocycle fused with two benzene rings. It has a role as a marine xenobiotic metabolite. It is a mancude organic heterotricyclic parent and a dibenzoazepine.
The molecule <smiles>C1CC1CC(=O)N2CC3(C2)[C@@H]([C@@H](N3C(=O)C4=NC=CN=C4)CO)C5=CC=CC=C5</smiles> is 2-cyclopropyl-1-[(2R,3R)-2-(hydroxymethyl)-1-[oxo(2-pyrazinyl)methyl]-3-phenyl-1,6-diazaspiro[3.3]heptan-6-yl]ethanone. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[O+]1=C[C@H](O)[C@H](O)[C@H]1COP(OP(OC[C@@H]2[C@H]([C@H]([C@H](N3C4=NC=NC(=C4N=C3)N)O2)O)O)(=O)[O-])(=O)[O-]</smiles> is major species at pH 7.3. Its functional parent is ADP-D-ribose(2-). It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>[H]C(=O)NC1C(O)C(O)C(OC1C)OC2C(O)C(NC(=O)C)C(OCCCCCN)OC2CO</smiles> is an amino disaccharide that is 4,6-dideoxy-4-formamido-beta-D-glucopyranose linked 1->4 to a 5-aminopentyl 2-acetamido-2-deoxy-alpha-D-galactopyranoside residue. It has the role of epitope.    It is also related to or classified as N-formylderivative . It is also related to or classified as acetamides, amino disaccharide, primary amino compound.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](CC1=CN=CN1)C(=O)N2CCC[C@H]2C(=O)[O-])NC(=O)[C@H](CC3=CC=C(C=C3)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CCC[NH+]=C(N)N)NC(=O)[C@H](CC(=O)[O-])[NH3+]</smiles> is dizwitterionic form of Ile(5)-angiotensin II (1-7) having both carboxy groups deprotonated and the aspartyl amino group and arginine side-chain protonated. It is a tautomer of an Ile(5)-angiotensin II (1-7).
The molecule <smiles>[H+].[H+].[H+].[H+].CN1CCN(CC1)C2=NC3=C(N4C2=CC=C4)C=CC(=C3)C(F)(F)F.C(=C\\C(=O)[O-])\\C(=O)[O-].C(=C\\C(=O)[O-])\\C(=O)[O-]</smiles> is a maleate salt that is the dimaleate salt of 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline. A 5-hydroxytryptamine receptor 1B (5-HT1B) full agonist, 10-fold selective over 5-HT1A and 1000-fold selective over 5-HT2C receptors. Centrally active following systemic administration. It has a role as a serotonergic agonist and a prodrug. It contains a 4-(4-methylpiperazin-1-yl)-7-(trifluoromethyl)pyrrolo[1,2-a]quinoxaline.
The molecule <smiles>C1[C@@H]2[C@H]([C@H](N2C(=O)CN1S(=O)(=O)CC3=CC=CC=C3)CO)C4=CC=C(C=C4)C#CC5=CC=CC=C5</smiles> is (6S,7R,8S)-8-(hydroxymethyl)-7-[4-(2-phenylethynyl)phenyl]-4-(phenylmethyl)sulfonyl-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1=CC=C(C=C1)P(C1=CC=CC=C1)(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1</smiles> is A member of the class of phosphoranes that is phosphorane in which all 5 hydrogen's are replaced by phenyl groups.  It is also related to or classified as phosphoranes . It is also related to or classified as benzenes.
The molecule <smiles>C=CC[NH+]1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)O4)O</smiles> is an ammonium ion resulting from the protonation of the nitrogen of naloxone. It is a conjugate acid of a naloxone.
The molecule <smiles>CC(=C[C@@H]1[C@H](C1(C)C)C=O)C</smiles> is an aldehyde resulting from the formal oxidation of the hydroxy group of (R,R)-chrysanthemol. It is an aliphatic aldehyde, a member of cyclopropanes, an olefinic compound and a monoterpenoid. It derives from a (R,R)-chrysanthemol.
The molecule <smiles>CC(Cl)=O</smiles> is acetyl chloride. Its functional parent is acetic acid. It is also related to or classified as acyl chloride.
The molecule <smiles>COC(=O)[C@@H](N1CCc2sccc2C1)c1ccccc1Cl</smiles> is A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group, the methylene hydrogen of which is replaced by a  methoxycarbonyl group (the S enantiomer). A P2Y12 receptor antagonist, it is used to inhibit blood clots and prevent heart attacks. It has the role of anticoagulant. It has the role of platelet aggregation inhibitor. It has the role of P2Y12 receptor antagonist. Its functional parent is ticlopidine. It is also related to or classified as methyl ester . It is also related to or classified as thienopyridine, monochlorobenzenes.
The molecule <smiles>C[C@@H](C(=O)O)Cl</smiles> is a monocarboxylic acid that is propanoic acid substituted at position 2 by a chloro group (the S-enantiomer). It has a role as a neurotoxin. It is a monocarboxylic acid and a chlorocarboxylic acid. It derives from a propionic acid. It is a conjugate acid of a (S)-2-chloropropanoate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP(=O)(O)O</smiles> is a 1-alkylglycerone 3-phosphate in which the alkyl group is specified as octadecyl. It is a conjugate acid of a 1-octadecylglycerone 3-phosphate(2-).
The molecule <smiles>C=1C=CC(=CC1)C(=O)OCCCC</smiles> is A benzoate ester obtained by condensation of benzoic acid and butanol. It is used as a perfume ingredient and as a solvent for cellulose ether, a dye carrier for textiles. It has the role of fragrance. It has the role of antimicrobial food preservative. It has the role of plant metabolite. It is also related to or classified as benzoate ester.
The molecule <smiles>[C@@H]1(N2C3=C(C(=NC=N3)N)N=C2)O[C@H](COP(OP(OCC([C@H](C(NCCC(NCCSC(CSC)=O)=O)=O)O)(C)C)(=O)[O-])(=O)[O-])[C@H]([C@H]1O)OP([O-])([O-])=O</smiles> is an acyl-CoA(4-) oxoanion arising from deprotonation of the phosphate and diphosphate OH groups of 2-(methylsulfanyl)acetyl-CoA; major species at pH 7.3. It is also related to or classified as acyl-CoA(4-) .
The molecule <smiles>COC(=O)CCCCCCC(=O)NN=CC1=CC=CC=C1Cl</smiles> is 8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-8-oxooctanoic acid methyl ester. It is also related to or classified as organochlorine compound .
The molecule <smiles>[H][C@]12SC(C)(C)C(N1C(=O)[C@H]2NC(=O)C1=CC(=CC=C1)C1=CC(=O)C2=CC=CC=C2O1)C(O)=O</smiles> is A penicillin in which the substituent at position 6 of the penam ring is a [3-(4-oxo-4H-chromen-2-yl)benzoyl]nitrilo group. It has the role of antibacterial agent. It is also related to or classified as secondary carboxamide . It is also related to or classified as penicillin .  It is also related to or classified as flavones . It is also related to or classified as benzenes.
The molecule <smiles>Cc1c2Cc3[nH]c(Cc4[nH]c(Cc5[nH]c(Cc([nH]2)c1CCC([O-])=O)c(CCC([O-])=O)c5C)c(C=C)c4C)c(C=C)c3C</smiles> is dicarboxylate anion of protoporphyrinogen. It has the role of Saccharomyces cerevisiae metabolite. It has the role of human metabolite. It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>C1[C@H]([C@@H]([C@H](C1=O)CCCCCCC(=O)[O-])/C=C/[C@H](CCCCCO)O)O</smiles> is a prostaglandin carboxylic acid anion that is the conjugate base of 20-hydroxyprostaglandin E1, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from a prostaglandin E1(1-). It is a conjugate base of a 20-hydroxyprostaglandin E1.
The molecule <smiles>CCCCNC(=O)[C@H](C)NC(=O)/C(=N\\OC)/C1=CC=CO1</smiles> is a monocarboxylic acid amide obtained by formal condensation between N-butyl-L-alaninamide and (2Z)-2-(2-furyl)-2-(methoxyimino)acetic acid. It is an oxime O-ether, a member of furans, a L-alanine derivative and a secondary carboxamide.
The molecule <smiles>CCOC1=CC2=C(C=C1)NC(C3=C2C(=NC4=CC=C(C=C4)NC(=O)C)SS3)(C)C</smiles> is N-[4-[(8-ethoxy-4,4-dimethyl-5H-dithiolo[3,4-c]quinolin-1-ylidene)amino]phenyl]acetamide. It is also related to or classified as anilide . It is also related to or classified as acetamides.
The molecule <smiles>Oc1ccc(O)c2C(=O)c3ccccc3C(=O)c12</smiles> is A dihydroxyanthraquinone having the two hydroxy substituents at the 1- and 4-positions; formally derived from anthraquinone by replacement of two hydrogen atoms by hydroxy groups. It has the role of dye. It is also related to or classified as dihydroxyanthraquinone .
The molecule <smiles>COC1=CC(=CC(=C1OC)OC)C2=CC(=O)C3=C(O2)C(=C(C(=C3OC)OC)OC)OC</smiles> is a methoxyflavone that is flavone substituted by methoxy groups at positions 5, 6, 7, 8, 3', 4' and 5'. It has a role as a plant metabolite. It derives from a flavone.
The molecule <smiles>C[C@@H]1C=CN[C@H]1C(=O)O</smiles> is a pyrroline consisting of 2-pyrroline having methyl and carboxy substituents at positions 4 and 5 respectively. It is a monocarboxylic acid and a pyrroline.
The molecule <smiles>O=S(=O)(O)CCNCCCC1(OC2=C(C(=C(O)C=C2CC1)C)C)C</smiles> is gamma-CEHC taurine. Its functional parent is taurine. Its functional parent is gamma-CEHC. It is also related to or classified as organosulfonic acid .
The molecule <smiles>CC(C)C(=O)SCCC(S)CCCCC(N)=O</smiles> is S(8)-(2-methylpropanoyl)dihydrolipoamide. It has the role of human metabolite. It is also related to or classified as S-substituted dihydrolipoamide.
The molecule <smiles>CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)S(=O)(=O)C4=CC=CC=C4</smiles> is (6S,7S,8R)-4-(benzenesulfonyl)-8-(hydroxymethyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-1,4-diazabicyclo[4.2.0]octan-2-one. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1[C@@H]2C([C@@H](N2)CN1C(=O)C3=CN=CC=C3)C4=CC=C(C=C4)C5=CC=CC(=C5)C#N</smiles> is 3-[4-[(1R,5S)-3-[oxo(3-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-7-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>COC(=O)CC(O)c1c(C)c2C=C3C(C=C)=C(C)C4=[N+]3[Mg--]35n2c1C=C1C(CCC([O-])=O)=C(C)C(C=c2c(C)c(C=C)c(=C4)n32)=[N+]51</smiles> is the conjugate base of magnesium 13(1)-hydroxyprotoporphyrin 13-monomethyl ester, formed by deprotonation of the carboxyethyl group at C-17.  It is  the principal species at pH 7.3. It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as cyclic tetrapyrrole anion.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O)CO)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COS(=O)(=O)O)O)O)O</smiles> is an amino disaccharide consisting of N-acetyl-beta-D-galactosamine having a 6-O-sulfo-beta-D-glucosyl residue attached at the 3-position. It is an amino disaccharide and an oligosaccharide sulfate. It is a conjugate acid of a 2-acetamido-2-deoxy-3-O-(6-O-sulfonato-beta-D-glucosyl)-beta-D-galactose.
The molecule <smiles>C[C@H](CCC[C@@H](C)C(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C</smiles> is a cholestanoid that is (5alpha,25R)-cholest-4-en-26-oic acid substituted at position 3 by an oxo group. It is a conjugate acid of a (25R)-Delta(4)-dafachronate.
The molecule <smiles>CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12</smiles> is A member of the class of acridines that is acridine substituted by a chloro group at position 6, a methoxy group at position 2 and a [5-(diethylamino)pentan-2-yl]nitrilo group at position 9. It has the role of antimalarial. It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor.   It is also related to or classified as organochlorine compound . It is also related to or classified as acridines, aromatic ether, tertiary amino compound.
The molecule <smiles>CC(C)C[C@@H]1COCC2=CN(CC[C@@H](C(=O)N1)CC3=CC=CC=C3)N=N2</smiles> is (4S,7R)-7-(2-methylpropyl)-4-(phenylmethyl)-9-oxa-1,6,12,13-tetrazabicyclo[9.2.1]tetradeca-11(14),12-dien-5-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1(COC(OC1)CCCC=NNC(=O)CCCCCCC(=O)OC)C</smiles> is 8-[2-[4-(5,5-dimethyl-1,3-dioxan-2-yl)butylidene]hydrazinyl]-8-oxooctanoic acid methyl ester. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>CCCCS(=N)(=O)CCC(N)C(O)=O</smiles> is A sulfoximide that is the sulfoximine derivative of an analogue of DL-methionine in which the S-methyl group is replaced by S-butyl. It has the role of ferroptosis inducer. It has the role of EC 6.3.2.2 (glutamate--cysteine ligase) inhibitor. It is also related to or classified as diastereoisomeric mixture.
The molecule <smiles>CCCCCCCCC\C=C/C\C=C/CCCC(O)=O</smiles> is an octadecadienoic acid having two double bonds located at positions 5 and 8 (the 5Z,8Z-geoisomer). It has the role of human metabolite. It is a conjugate acid of (5Z,8Z)-octadecadienoate. It is also related to or classified as octadecadienoic acid.
The molecule <smiles>C1=NC2=C(N1[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)([O-])OP(=O)([O-])[O-])O)O)N=C(NC2=O)N</smiles> is a nucleoside 5'-diphosphate(3-) obtained by deprotonation of the three diphosphate OH groups of guanosine 5'-diphosphate (GMP); major species at pH 7.3. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a GDP(2-).
The molecule <smiles>C(CCC(=O)O)CC(C(=O)O)N</smiles> is an amino dicarboxylic acid that is heptanedioic acid in which a hydrogen at position 2 is replaced by an amino group. It is a component of the cell wall peptidoglycan of bacteria. It has a role as a bacterial metabolite. It is an amino dicarboxylic acid and a non-proteinogenic alpha-amino acid.
The molecule <smiles>C[C@@]12CC[C@@H]3[C@@H]([C@H]1[C@](CC[C@H]2O)(C)O)OC(=O)C3=C</smiles> is a sesquiterpene lactone that is the 1beta-hydroxy derivative of arbusculin A. Isolated from Saussurea lappa, it exhibits inhibitory activity against melanogenesis. It has a role as a metabolite and a melanin synthesis inhibitor. It is a sesquiterpene lactone, a diol and an organic heterotricyclic compound. It derives from an arbusculin A.
The molecule <smiles>CC(=O)N1[C@H]([C@H](C12CN(C2)C(=O)C3CC3)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N)CO</smiles> is 4-[4-[(2R,3R)-1-acetyl-6-[cyclopropyl(oxo)methyl]-2-(hydroxymethyl)-1,6-diazaspiro[3.3]heptan-3-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.