mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[O-]P(=O)([O-])OC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC/C=C(\CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\C)/CC\C=C(\CC\C=C(\CCC=C(C)C)/C)/C)/C</smiles> is an organophosphate oxoanion resulting from the removal of two protons from the phosphate group of ditrans,polycis-dodecaprenyl phosphate. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>CCC(=O)NC1=CC2=C(C=C1)OC[C@@H](NC[C@@H]([C@@H](CN(C2=O)C)OC)C)C</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-2-oxa-5,10-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>CCN1CC(CCN2CCOCC2)C(C1=O)(c1ccccc1)c1ccccc1</smiles> is A member of the class of pyrrolidin-2-ones that is N-ethylpyrrolidin-2-one in which both of the hydrogens at the 3 position (adjacent to the carbonyl group) are substituted by phenyl groups, and one of the hydrogens at the 4 position is substituted by a 2-(morpholin-4-yl)ethyl group. A central and respiratory stimulant with a brief duration of action, it is used (generally as the hydrochloride or the hydrochloride hydrate) as a temporary treatment of acute respiratory failure, particularly when superimposed on chronic obstructive pulmonary disease, and of postoperative respiratory depression. It has also been used for treatment of postoperative shivering. It has the role of central nervous system stimulant.  It is also related to or classified as pyrrolidin-2-ones . It is also related to or classified as morpholines.
The molecule <smiles>C1[C@H](OC2=C(C1=O)C(=C(C(=C2)O)O)O)C3=CC=C(C=C3)O</smiles> is a tetrahydroxyflavanone that is (S)-naringenin substituted by an additional hydroxy group at position 6. It has a role as a plant metabolite. It is a tetrahydroxyflavanone, a member of 4'-hydroxyflavanones and a (2S)-flavan-4-one. It derives from a (S)-naringenin.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)CC3=CC=CC=C3F)C</smiles> is N-[(4R,7S,8R)-5-[(2-fluorophenyl)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]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phospho-N-methylethanolamine in which the phosphatidyl acyl groups are both specified as oleoyl (9Z-octadecenoyl); major species at pH 7.3. It has a role as a human metabolite. It derives from an oleic acid. It is a tautomer of a 1,2-dioleoyl-sn-glycero-3-phospho-N-methylethanolamine zwitterion.
The molecule <smiles>NC1C(=O)N(N=C1C(O)=O)c1ccc(cc1)S(O)(=O)=O</smiles> is A 4,5-dihydropyrazole having p-sulfophenyl-, carboxy-, amino- and oxo substituents at the 1-, 3-, 4- and 5-positions respectively. Its functional parent is antipyrine.   It is also related to or classified as sulfonic acid . It is also related to or classified as monocarboxylic acid, pyrazoles, amino acid.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)CC(F)(F)F)C(=O)N(C[C@H]1OC)C)C)CCC(F)(F)F</smiles> is 2,2,2-trifluoro-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(3,3,3-trifluoropropyl)-11-oxa-3,8-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>CCC(=O)N1C[C@H]([C@@H](CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C)OC[C@@H]1C)C)OC)C</smiles> is N-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(1-oxopropyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. 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(=O)C(=O)N[C@H]1CC2=CC(=C(C=C2)O)C3=C4C(=CC=C3)[C@]([C@H]([C@H](NC(=O)[C@@H](NC1=O)CC(=O)N)C(=O)N/C=C\\C)O)(C(=O)N4)O</smiles> is a 17-membered macrocyclic lactam that incorporates a phenol and a substituted indole moiety. It includes a S-hydroxy group at position 11 and a (3-methyl-2-oxopentanoyl)amino group at position 18 with a S-methyl group. It acts as a proteasome inhibitor and is isolated from Apiospora montagnei Sacc. TC 1093, isolated from a soil sample. It has a role as an antimicrobial agent, an antineoplastic agent, a proteasome inhibitor and a fungal metabolite. It is a member of indoles, a lactam, a macrocycle, a member of phenols, a secondary alcohol and a tertiary alcohol.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=CC(=C3)OC)C(=O)N(C[C@H]1OC)C)C)C(=O)CC4=CN=CC=C4</smiles> is 3-methoxy-N-[(5S,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(3-pyridinyl)ethyl]-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>C1N2CN3CN1CN(C2)C3</smiles> is A polycyclic cage that is adamantane in which the carbon atoms at positions 1, 3, 5 and 7 are replaced by nitrogen atoms. It has the role of antibacterial drug. It is also related to or classified as polycyclic cage, tetramine, polyazaalkane.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)NC(=O)[C@H](CC(=O)N)N</smiles> is a dipeptide obtained by formal condensation of the carboxy group of L-asparagine with the amino group of L-tryptophan. It derives from a L-asparagine and a L-tryptophan.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@H](C)CO)C)CNC</smiles> is N-[(3S,9R,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]cyclohexanecarboxamide. 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]1[C@H]([C@@H]([C@H](OC1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)[NH3+])O</smiles> is a primary ammonium ion derivative resulting from the protonation of the primary amino group of beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine. The major species at pH 7.3. It is a conjugate acid of a beta-D-glucosaminyl-(1->4)-N-acetyl-D-glucosamine.
The molecule <smiles>O=C1O[C@](C(=O)OC)(CC2=CC(=C(O)C=C2)C[C@H](O)C(O)(C)C)C(=C1O)C3=CC=CC=C3</smiles> is 8''S,9''-diol versicolactone B. It is also related to or classified as fatty acid ester .
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=C(C=C2)NC(=O)NC(C)C)C(=O)N(C[C@@H]1OC)C)C)C</smiles> is 1-[(4R,7S,8R)-8-methoxy-4,5,7,10-tetramethyl-11-oxo-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propan-2-ylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1CCC(COC1=O)C(=C)C</smiles> is a terpene lactone that consists of oxepan-2-one bearing methyl and isopropenyl substituents at positions 3 and 6 respectively. It is a monoterpenoid, a terpene lactone and an epsilon-lactone.
The molecule <smiles>CCCNC(=O)NC1=CC2=C(C=C1)OC[C@@H](N(C[C@H]([C@@H](CN(C2=O)C)OC)C)CC3=CN=CN=C3)C</smiles> is 1-[(4S,7R,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(5-pyrimidinylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]-3-propylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N)[C@@H](C)CO)C)CNC</smiles> is (3R,9R,10R)-16-amino-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-(methylaminomethyl)-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=C(C(=O)OC2=C1C=CC(=C2)O)C3=CC=C(C=C3)OC</smiles> is a hydroxycoumarin that is coumarin substituted by a methyl group at position 4, a hydroxy group at position 7 and a p-methoxyphenyl group at position 3 respectively. It is a hydroxycoumarin and a monomethoxybenzene. It derives from a coumarin.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is 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]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CSCC[C@H](N)C(N)=O</smiles> is an amino acid amide that is L-methionine in which the carboxy OH group is replaced by NH2. It is also related to or classified as amino acid amide, L-methionine derivative.
The molecule <smiles>CC(C)[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide formed from L-valine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-valine and a L-tyrosine.
The molecule <smiles>CCC(C)(C)c1ccc(CC(C)C[NH+]2C[C@H](C)O[C@H](C)C2)cc1</smiles> is an ammonium ion resulting from the protonation of the nitrogen of amorolfine. It has the role of EC 1.3.1.70 (Delta(14)-sterol reductase) inhibitor. It has the role of EC 5.3.3.5 (cholestenol Delta-isomerase) inhibitor. It is a conjugate acid of amorolfine. It is also related to or classified as ammonium ion derivative.
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)COC)C(=O)N(C[C@H]1OC)C)C)C</smiles> is 2-methoxy-N-[(5S,6S,9R)-5-methoxy-3,6,8,9-tetramethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[H][C@]1(Cc2cc3cc(O[C@H]4C[C@@H](O[C@@H]5C[C@@H](O)[C@@H](OC)[C@@H](C)O5)[C@@H](OC(C)=O)[C@@H](C)O4)cc(O)c3c(O)c2C(=O)[C@H]1O[C@H]1C[C@@H](O[C@H]2C[C@@H](O[C@H]3C[C@](C)(O)[C@@H](OC(=O)C(C)C)[C@H](C)O3)[C@H](O)[C@@H](C)O2)[C@H](O)[C@@H](C)O1)[C@H](OC)C(=O)[C@@H](O)[C@@H](C)O</smiles> is olivomycin A. It has the role of antimicrobial agent. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as olivomycin.
The molecule <smiles>C1(=CC=C2C(=C1)C(=C3C(=N2)C=4N(C3)C(C5=C(C4)[C@](C(OC5)=O)(CC)O)=O)CC)OC(=O)N6CCC(CC6)[NH+]7CCCCC7</smiles> is an organic cation obtained by protonation of the tertiary amino group of irinotecan. It is a conjugate acid of irinotecan. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>C1=CC=C(C=C1)CSSCC2=CC=CC=C2</smiles> is an organic disulfide that results from the formal oxidative dimerisation of benzyl thiol. It has a role as a metabolite. It is an organic disulfide and an organic aromatic compound.
The molecule <smiles>CC[C@@H](C)[C@H](N)C(O)=O</smiles> is an optically active form of alloisoleucine having L-(2S,3R)-configuration. It has the role of human metabolite. It is also related to or classified as alloisoleucine . It is also related to or classified as non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CC[C@@H](N)C(O)=O</smiles> is an optically active form of alpha-aminobutyric acid having D-configuration. It is also related to or classified as D-alpha-amino acid . It is also related to or classified as alpha-aminobutyric acid .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCC(=O)OC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCC/C=C\\C/C=C\\C/C=C\\CCCCC</smiles> is a phosphatidylcholine 38:4 in which the acyl groups at positions 1 and 2 are specified as oleoyl and (8Z,11Z,14Z)-icosatrienoyl respectively. It derives from an all-cis-icosa-8,11,14-trienoic acid and an oleic acid.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)N(C)C)[C@H](C)CO)C)CN(C)CC3=CC=C(C=C3)OC</smiles> is (3S,9R,10R)-16-(dimethylamino)-12-[(2R)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-13-one. 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@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)C(=O)N(C[C@@H]1OC)C)C</smiles> is N-[(5R,6R,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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC[N+](C)(C)[O-]</smiles> is a tertiary amine oxide that is the N-oxide of N,N-dimethyldecan-1-amine. It has a role as an environmental contaminant and a xenobiotic.
The molecule <smiles>C[C@@H]1CN([C@@H](COC2=C(C=CC(=C2)NC(=O)C)C(=O)N(C[C@@H]1OC)C)C)C(=O)C3=CC=CC=C3F</smiles> is N-[(5R,6R,9R)-8-[(2-fluorophenyl)-oxomethyl]-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]acetamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1C(N=C(S1)C2=CNC3=CC=CC=C32)C(=O)O</smiles> is a monocarboxylic acid, a member of indoles, a member of 1,3-thiazoles and an imidothioate. It derives from a camalexin.
The molecule <smiles>[O-]C(=O)c1cccc(Cl)c1</smiles> is A  chlorobenzoate that is the conjugate base of 3-chlorobenzoic acid. Its functional parent is benzoate. It is also related to or classified as chlorobenzoate.
The molecule <smiles>C[C@H]1[C@@H]([C@@]2(C[C@@H](CO2)O)O[C@@H]3[C@@H]1O[C@H]4C[C@H]([C@@H](O[C@@H]4[C@H]([C@@H]3O)C)CC(=O)C)O)C</smiles> is a polycyclic ether comprising a central oxepine ring flanked by two fused tetrahydropyran rings together with a spiro-fused tetrahydrofuran ring. Corresponds to the JKLM ring fragment and epitope of ciguatoxin. It has a role as an epitope.
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=C(C=C2)NC(=O)C3CC3)C(=O)N(C[C@H]1OC)C)C)CC4=CC=CC=C4</smiles> is N-[(4S,7S,8S)-8-methoxy-4,7,10-trimethyl-11-oxo-5-(phenylmethyl)-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]cyclopropanecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCC(F)(F)F)[C@H](C)CO)C)CN(C)C</smiles> is N-[(3R,9S,10R)-9-[(dimethylamino)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]-4,4,4-trifluorobutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1cc(cc(O)c1OC)-c1coc2cc(O)c(OC)c(O)c2c1=O</smiles> is A hydroxyisoflavone that is isoflavone substituted by hydroxy groups at positions 5, 7 and 3' and methoxy groups at positions 6, 4' and 5' respectively. It has the role of plant metabolite. Its functional parent is isoflavone. It is also related to or classified as 4'-methoxyisoflavones . It is also related to or classified as hydroxyisoflavone.
The molecule <smiles>CC1([C@@H](N2[C@H](S1)[C@@H](C2=O)NC(=O)[C@@H](C3=CSC=C3)C(=O)O)C(=O)O)C</smiles> is a penicillin compound having a 6beta-[(2R)-2-carboxy-2-thiophen-3-ylacetyl]amino side-group. It has a role as an antibacterial drug. It is a penicillin and a penicillin allergen. It is a conjugate acid of a ticarcillin(2-).
The molecule <smiles>[Se-][C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)NC(C)=O</smiles> is major species at pH 7.3. Its functional parent is N-acetyl-D-glucosamine. It is also related to or classified as N-acetyl-D-hexosamine .
The molecule <smiles>CC1(C=CC2=C3C(=C(C=C2O1)OC)C(=O)C4=CC=CC=C4N3C)C</smiles> is an alkaloid antineoplastic agent isolated from Acronychia baueri. It has a role as an antineoplastic agent and a metabolite. It is a member of acridone derivatives and an alkaloid.
The molecule <smiles>CSCC[C@H](NC(O)=O)C(O)=O</smiles> is A non-proteinogenic L-alpha-amino acid that is L-methionine in which one of the hydrogens attached to the amino group bas been replaced by a carboxy group. It is a conjugate acid of N-carboxy-L-methionine(2-). It is also related to or classified as non-proteinogenic L-alpha-amino acid, L-methionine derivative.
The molecule <smiles>C1=CC=C2C(=C1)C(=CN2)CC(=O)C(=O)[O-]</smiles> is a indol-3-yl carboxylic acid anion that is the conjugate base of 3-(indol-3-yl)pyruvic acid It has a role as a Saccharomyces cerevisiae metabolite and a plant metabolite. It is an indol-3-yl carboxylic acid anion and a 2-oxo monocarboxylic acid anion. It is a conjugate base of a 3-(indol-3-yl)pyruvic acid.
The molecule <smiles>I[Hg-](I)I</smiles> is triiodomercurate(1-). It is also related to or classified as mercury coordination entity, periodometallate anion.
The molecule <smiles>O=C1OCC(C(=O)O)=C[C@H]2[C@H]1[C@@](O)(CC[C@@H]2C(C)C)COC(=O)/C(=C/[C@H]3[C@H](C(=O)O)[C@@](O)(CC[C@@H]3C(C)C)COC(=O)/C(=C/[C@H]4C=5C(=O)OCC5CC[C@@H]4C(C)C)/CO)/CO</smiles> is Trivirensol A. Its functional parent is pentacarboxylic acid. It is also related to or classified as organooxygen compound.
The molecule <smiles>C=1C=CC=C2C3=CC=C4C=C(C=CC4=C3C=CC21)O</smiles> is A hydroxychrysene that is chrysene in which the hydrogen at position 2 has been replaced by a hydroxy group. It is a metabolite of the polycyclic aromatic hydrocarbon chrysene. It has the role of xenobiotic metabolite. It has the role of xenoestrogen. It is also related to or classified as hydroxychrysene.
The molecule <smiles>C[C@@H](C(=O)CCC(C)C)[C@]1([C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)OC(=O)C)O</smiles> is a steroid saponin that is 3,16,17-trihydroxycholest-5-en-22-one attached to a beta-D-glucopyranosyl residue at position 3 and a 2-O-acetyl-3-O-(beta-D-xylopyranosyl)-alpha-L-arabinopyranosyl residue at position 16 via a glycosidic linkage. Isolated from Ornithogalum thyrsoides and Galtonia candicans, it exhibits cytotoxic activity. It has a role as a metabolite and an antineoplastic agent. It is a beta-D-glucoside, a 17-hydroxy steroid, an acetate ester, a cholestanoid and a steroid saponin.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H](N)C(O)=O)[C@@]1([H])NC(=O)N2</smiles> is A  monocarboxylic acid amide that results from the formal condensation of the carboxylic acid group of biotin with the N(6)-amino group of L-lysine. It has the role of mouse metabolite. Its functional parent is biotin.  It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as L-lysine derivative, azabicycloalkane, thiabicycloalkane, ureas, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCC(=O)NC[C@@H]1[C@@H]([C@H](N1C(=O)C2CCC2)CO)C3=CC=CC=C3</smiles> is N-[[(2S,3S,4S)-1-[cyclobutyl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinyl]methyl]propanamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C[C@H]([C@@H](C(=O)OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O)N)O</smiles> is an organophosphate oxoanion obtained by removal of the proton from the phosphate group of L-threonyl-AMP. It derives from an adenosine 5'-monophosphate. It is a conjugate base of a L-threonyl-AMP.
The molecule <smiles>O=C(NCCNC(C)CC=1C=CC=CC1)CNC(=O)C(N)CCCCN</smiles> is A secondary carboxamide resulting from the formal condensation of the carboxy group of D-lysylglycine with the primary amino group of N-[(2R)-1-phenylpropan-2-yl]ethane-1,2-diamine. It is a hapten used in the development of an anti-methamphetamine vaccine. It has the role of hapten. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzenes, primary amino compound, secondary amino compound.
The molecule <smiles>OC(=O)Cc1cc(O)ccc1O</smiles> is A dihydroxyphenylacetic acid having the two hydroxy substituents at the 2- and 5-positions. It has the role of plant metabolite. It has the role of human metabolite. Its functional parent is phenylacetic acid. It is a conjugate acid of homogentisate. It is also related to or classified as hydroquinones . It is also related to or classified as dihydroxyphenylacetic acid.
The molecule <smiles>C/C=C\\CC1=C([C@H](CC1=O)O)C</smiles> is a beta-hydroxy ketone that is cyclopent-2-en-1-one which is substituted at positions 2, 3, and 4 by (2Z)-but-2-en-1-yl, methyl, and hydroxy groups, respectively (the 2S enantiomer). It is an alicyclic ketone, a beta-hydroxy ketone, an enone, a secondary allylic alcohol and a monoterpenoid.
The molecule <smiles>[H][C@]12CS[C@@H](CCCCC(=O)NCCCC[C@H]([NH3+])C([O-])=O)[C@@]1([H])NC(=O)N2</smiles> is an L-alpha-amino acid zwitterion obtained by transfer of a proton from the carboxy to the amino group of biocytin; major species at pH 7.3. It is also related to or classified as L-alpha-amino acid zwitterion .
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(OC=3C(C2=O)=C(O)C=C(O)C3)C4=CC(OC)=C(O)C(OC)=C4)CO</smiles> is Syringetin-3-O-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>COC1=CC(=CC(=C1)/C=C/C2=CC=C(C=C2)O)OC</smiles> is a stilbenol that consists of trans-stilbene bearing a hydroxy group at position 4 as well as two methoxy substituents at positions 3' and 5'. It has a role as a metabolite, an antioxidant, an antineoplastic agent and a neurotransmitter. It derives from a hydride of a trans-stilbene.
The molecule <smiles>[H][C@@]12CC[C@H](C)[C@]1([H])C[C@@H](CC[C@@H]2C)C(C)C</smiles> is guaiane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
The molecule <smiles>Oc1ccc(cn1)C([O-])=O</smiles> is A monocarboxylic acid anion resulting from the deprotonation of 6-hydroxynicotinic acid; the major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCCCCC(=O)OCC</smiles> is a long-chain fatty acid ethyl ester resulting from the formal condensation of the carboxy group of (13Z)-docosenoic acid with the hydroxy group of ethanol. It derives from an erucic acid.
The molecule <smiles>[H][Si]1([H])O[Si]([H])([H])O[Si]([H])(C)O1</smiles> is 2-methylcyclotrisiloxane. It is also related to or classified as cyclosiloxane . It is also related to or classified as one-carbon compound.
The molecule <smiles>C(C[C@@H](C(N[C@@H](CC1=CC=CC=C1)C(=O)OC)=O)N)(=O)O</smiles> is A dipeptide obtained by formal condensation of the alpha-carboxy group of L-aspartic acid with the amino group of methyl L-phenylalaninate. Commonly used as an artificial sweetener. It has the role of micronutrient. It has the role of xenobiotic. It has the role of sweetening agent. It has the role of nutraceutical. It has the role of EC 3.1.3.1 (alkaline phosphatase) inhibitor. It has the role of apoptosis inhibitor. It has the role of environmental contaminant. Its functional parent is L-aspartic acid. Its functional parent is methyl L-phenylalaninate. It is also related to or classified as methyl ester . It is also related to or classified as carboxylic acid . It is also related to or classified as dipeptide .
The molecule <smiles>C[C@@]1([C@H]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O</smiles> is a broad-spectrum polyketide antibiotic produced by the Streptomyces genus of actinobacteria. It has a role as an antimicrobial agent, an antibacterial drug, an antiprotozoal drug, a protein synthesis inhibitor and an Escherichia coli metabolite. It is a tertiary alpha-hydroxy ketone and a member of tetracyclines. It is a conjugate acid of a tetracycline(1-) and a tetracycline zwitterion.
The molecule <smiles>C[C@H]1CN(C(=O)C2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@@H]1CN(C)CC4=CC(=C(C=C4)Cl)Cl)[C@H](C)CO</smiles> is N-[(2S,3S)-2-[[(3,4-dichlorophenyl)methyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.