mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C[C@H]1CN([C@@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C)CC3=CC=CC=N3</smiles> is N-[(5S,6S,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(2-pyridinylmethyl)-11-oxa-3,8-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@@]12C=CCN3[C@@H]1[C@]4(CC3)[C@H]([C@]([C@@H]2OC(=O)C)(C(=O)OC)O)N(C5=C4C=CC(=C5)OC)C</smiles> is a vinca alkaloid, an alkaloid ester, an organic heteropentacyclic compound, a methyl ester, an acetate ester, a tertiary amino compound and a tertiary alcohol. It is a conjugate base of a vindolinium(1+).
The molecule <smiles>O=CC1=C(OC)C(=C(O)C=C1C)C</smiles> is 6-dimethyl-4-hydrxy-2-methoxybenzaldehyde (. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[NH3+]CC(=O)NC(C(=O)[O-])=CC=1C=CC=CC1</smiles> is A dipeptide zwitterion consisting of a glycine attached to a dehydrophenylalanine. Major structure at pH 7.3. It is also related to or classified as dipeptide zwitterion .
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC(C)C)[C@H](C)CO)C)CN(C)CC3CC3</smiles> is 1-[(3S,9R,10S)-9-[[cyclopropylmethyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-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>C1=CC(=C(C(=C1O)[O-])[N+]([O-])=O)C</smiles> is A phenolate anion resulting from the deprotonation of the hydroxy group that is ortho to the nitro group of 4-methyl-3-nitrocatechol; the major microspecies at pH 7.3. It is also related to or classified as phenolate anion.
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)CC3CC3)C)OC)C</smiles> is N-[(5S,6S,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]propanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCC(=O)OCC(COP(=O)([O-])[O-])OC(=O)CCCCCCCCC</smiles> is a phosphatidate(2-) obtained by deprotonation of both phosphate OH groups of didecanoylphosphatidic acid; major species at pH 7.3. It is a conjugate base of a didecanoylphosphatidic acid.
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)NC3=CC(=CC=C3)F)OC[C@H]1C)C)OC)C</smiles> is 1-(3-fluorophenyl)-3-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(=NO)C(O)=O</smiles> is an oxime obtained via formal condensation of pyruvic acid with hydroxylamine. It is a conjugate acid of pyruvate oxime. It is also related to or classified as ketoxime .
The molecule <smiles>C1=CC=C(C(=C1C)[N+]([O-])=O)[N+]([O-])=O</smiles> is A dinitrotoluene that is toluene in which the hydrogens at positions 2 and 3 have been replaced by nitro groups. It has the role of explosive. It is also related to or classified as dinitrotoluene.
The molecule <smiles>[C@]12(N(C(=C(CS1)C[N+]34CCC(CC3)(C(=O)N)CC4)C([O-])=O)C([C@H]2NC(=O)/C(/C5=NSC(=N5)N)=N\OC)=O)[H]</smiles> is A fourth-generation cephalosporin antibiotic having (4-carbamoyl-1-azoniabicyclo[2.2.2]octan-1-yl)methyl and [(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-(methoxyimino)acetyl]amino side groups located at positions 3 and 7 respectively. It is also related to or classified as cephalosporin . It is also related to or classified as thiadiazoles.
The molecule <smiles>C[C@@H]1C[C@@H]([C@H]([C@H](O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H](C[C@@H](O2)N3C=C(C(=O)NC3=O)C)O)O)[NH+](C)C</smiles> is a nucleotide-sugar oxoanion that is the conjugate base of dTDP-alpha-D-desosamine, arising from deprotonation of the diphosphate group and protonation of the amino group. It is a conjugate base of a dTDP-alpha-D-desosamine.
The molecule <smiles>C1(=CC(=CC(=C1O)[N+]([O-])=O)C)O</smiles> is A methylcatechol that is 3-nitrocatechol carrying a methyl substituent at position 5. It is also related to or classified as methylcatechol, nitrotoluene.
The molecule <smiles>Oc1ccc(cc1-n1c2ccc(cc2[nH]c1=O)C(F)(F)F)C(F)(F)F</smiles> is A member of the class of benzimidazoles that is 1,3-dihydro-2H-benzimidazol-2-one in which the hydrogens at positions 1 and 5 are replaced are replaced by 2-hydroxy-5-(trifluoromethyl)phenyl and trifluoromethyl groups, respectively. It is an opener/activator of the large-conductance calcium-activated potassium channel (Bkca). It has the role of potassium channel opener.  It is also related to or classified as phenols . It is also related to or classified as benzimidazoles, (trifluoromethyl)benzenes.
The molecule <smiles>[Li+].[Li+].[O-]S(=O)(=O)[O-]</smiles> is a metal sulfate in which the counterion is lithium and the ratio of lithium to sulfate is 2:1. It has a role as an antidepressant. It contains a lithium(1+).
The molecule <smiles>Cl[C@H]1C(O[C@]2(C(=O)C=3C(=[N+]=N)C(O)=CC(C3C([C@]2(C1)C)=O)=O)C/C=C(/CCC=C(C)C)\C)(C)C</smiles> is 7-Demethyl SF2415A3. 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)COC)C(=O)N(C[C@@H]1OC)C)C)C(=O)CC3=CC=CC=N3</smiles> is 2-methoxy-N-[(5R,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[1-oxo-2-(2-pyridinyl)ethyl]-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>C1=C(C(=CC=C1C)[N+]([O-])=O)[N+](=O)[O-]</smiles> is A dinitrotoluene in which the methyl group is meta to one of the nitro groups and para to the other. A uellow crystalline compound that is virtually insoluble in water but dissolves in most organic solvents. It has the role of explosive. It is also related to or classified as dinitrotoluene.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2[C@H]([C@@H]([C@H](O[C@@H]2OC[C@@H]3[C@H]([C@@H]([C@H](C(O3)O)O)O)O)CO)O)O)CO)O)O</smiles> is an amino trisaccharide consisting of 2-acetamido-2-deoxy-beta-D-glucopyranose, alpha-D-mannopyranose and D-glucopyranose residues joined in sequence by (1->2) and (1->6) glycosidic bonds. It is an amino trisaccharide and a member of acetamides.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C)[C@@H](C)CO)C)CN(C)C(=O)CCC(F)(F)F</smiles> is 4,4,4-trifluoro-N-[[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-16-(methanesulfonamido)-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C(=C(C=CC1O)C)Cl)O</smiles> is A chlorocatechol that is catechol which is substituted by a chlorine at position 3 and a methyl group at position 4. Its functional parent is 4-methylcatechol. It is also related to or classified as chlorocatechol, methylcatechol, monochlorobenzenes.
The molecule <smiles>[H][C@]12SCC(C=C)=C(N1C(=O)[C@H]2NC(=O)C(=N/OCC(O)=O)\c1csc(N)n1)C(O)=O</smiles> is A third-generation cephalosporin antibiotic bearing vinyl and (2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-[(carboxymethoxy)imino]acetamido groups at positions 3 and 7, respectively, of the cephem skeleton. It is used in the treatment of gonorrhoea, tonsilitis, pharyngitis, bronchitis, and urinary tract infections. It has the role of antibacterial drug. It has the role of drug allergen. It is also related to or classified as cephalosporin .
The molecule <smiles>[Cu++]</smiles> is an ion of copper carrying a double positive charge. It has the role of cofactor.  It is also related to or classified as monoatomic dication . It is also related to or classified as copper cation, divalent metal cation.
The molecule <smiles>CN\\1C2=CC=CC=C2O/C1=C\\C=C\\C3=CC=[N+](C=C3)CCC[N+](C)(C)C.[I-].[I-]</smiles> is a cyanine dye and an organic iodide salt. It has a role as a fluorochrome. It contains a Po-Pro-3(2+).
The molecule <smiles>C1(=C(C=CC(=C1)[N+](=O)[O-])C)Cl</smiles> is A nitrotoluene that is p-nitrotoluene in which one of the hydrogens that is ortho to the methyl group has been replaced by a chlorine. A pale yellow crystalline compound that is insoluble in water but dissolves in most organic solvents, it is used in the manufacture of dyes. It is also related to or classified as nitrotoluene, monochlorobenzenes.
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)C(=O)NC3=CC=CC=C3</smiles> is 1-[[(3S,9R,10S)-16-(dimethylamino)-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-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>C1[C@@H]([C@@H]([C@H](C(O1)OP(=O)([O-])OP(=O)([O-])OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=O)NC3=O)O)O)O)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the diphosphate OH groups of UDP-L-arabinose; major species at pH 7.3. It is a conjugate base of an UDP-L-arabinose.
The molecule <smiles>[H]C(=CCl)C([O-])=O</smiles> is A monocarboxylic acid anion that results from the removal of a proton from the carboxylic acid group of 3-chloroacrylic acid. It is also related to or classified as monocarboxylic acid anion .
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)C(=O)CCCN(C)C</smiles> is 4-(dimethylamino)-N-[[(3R,9S,10R)-16-(dimethylamino)-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-9-yl]methyl]-N-methylbutanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C=1(C(=C(C=CC1O)Cl)C)O</smiles> is A chlorocatechol that is catechol which is substituted by a methyl group at position 3 and a chlorine at position 4. Its functional parent is 3-methylcatechol. It is also related to or classified as chlorocatechol, methylcatechol, monochlorobenzenes.
The molecule <smiles>COC(C(C)=C)=O</smiles> is an enoate ester having methacrylic acid as the carboxylic acid component and methanol as the alcohol component. It has the role of allergen. It has the role of polymerisation monomer. Its functional parent is methacrylic acid. It is also related to or classified as methyl ester . It is also related to or classified as enoate ester .
The molecule <smiles>CCCCCCCCCCCC(=O)OC[C@H](CO)O</smiles> is a 1-acyl-sn-glycerol that is the S-enantiomer of 2,3-dihydroxypropyl dodecanoate (glyceryl monolaurate). It is a 1-acyl-sn-glycerol and a 1-monolauroylglycerol. It is an enantiomer of a 3-lauroyl-sn-glycerol.
The molecule <smiles>O[C@@H]1C=CC=C(Cl)[C@@H]1O</smiles> is (1R,2R)-3-chlorocyclohexa-3,5-diene-1,2-diol. Its functional parent is cis-cyclohexa-3,5-diene-1,2-diol. It is also related to or classified as organochlorine compound .
The molecule <smiles>C[C@@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C)C(=O)N(C[C@H]1OC)C)C</smiles> is N-[(5S,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]methanesulfonamide. 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)NC(=O)C3=CC=CC=C3)C(=O)N(C[C@@H]1OC)C)C)C(=O)COC</smiles> is N-[(5R,6R,9R)-5-methoxy-8-(2-methoxy-1-oxoethyl)-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1(=C(C(=CC=C1)[N+](=O)[O-])C)Cl</smiles> is A nitrotoluene that is toluene in which the hydrogens ortho- to the methyl group have been replaced by a chlorine and a nitro group. A low-melting (37 degreeC) solid. It is also related to or classified as volatile organic compound, nitrotoluene, monochlorobenzenes.
The molecule <smiles>C[C@H]1CN[C@@H](COC2=C(C=C(C=C2)NC(=O)NC3=CC=C(C=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 1-(4-chlorophenyl)-3-[(4R,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]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=C(C=C1Cl)Cl)C(=O)O</smiles> is a chlorobenzoic acid that is benzoic acid in which the ring hydrogens at positions 2 and 4 are substituted by chloro groups. It has a role as a bacterial metabolite. It is a dichlorobenzene and a chlorobenzoic acid. It derives from a benzoic acid. It is a conjugate acid of a 2,4-dichlorobenzoate.
The molecule <smiles>C(N[C@H](C(N[C@H](C=O)C[C@@]1(CCNC1=O)[H])=O)CC(C)C)([C@@H](NC(OCC2=CC=CC=C2)=O)CC3=C4C(=CC=C3)C=CC=C4)=O</smiles> is Benzyl N-[(2S)-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxo-3-[(3S)-2-oxopyrrolidin-3-yl]propan-2-yl]amino]pentan-2-yl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]carbamate. It has the role of anticoronaviral agent. It is also related to or classified as dipeptide .
The molecule <smiles>C1(=C(C(=CC=C1O)[N+]([O-])=O)C)O</smiles> is A nitrotoluene that is 2-nitrotoluene carrying two hydroxy substituents at positions 5 and 6.  It is also related to or classified as catechols . It is also related to or classified as nitrotoluene.
The molecule <smiles>CCCN1C[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-[(4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-5-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]methanesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O</smiles> is a member of the class of 1-benzothiophenes that is 1-benzothiophene in which the hydrogen at position 2 is replaced by a 1-[carbamoyl(hydroxy)amino]ethyl group. A selective 5-lipoxygenase inhibitor, it inhibits the formation of leukotrienes LTB4, LTC4, LDT4, and LTE4. It is used for the management of chronic asthma. It has a role as an EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor, a non-steroidal anti-inflammatory drug, an anti-asthmatic drug and a leukotriene antagonist. It is a member of ureas and a member of 1-benzothiophenes. It derives from a hydride of a 1-benzothiophene.
The molecule <smiles>C1(C(O)=O)=CC[C@@](C=2CC(CCC2)(C)C)(CC1)[H]</smiles> is A sesquiterpene phytoalexin that is (S)-beta-macrocarpene in which the methyl group that is attached to a double bond has undergone formal oxidation to give the corresponding carboxylic acid. It is produced by maize (Zea mays) to provide biochemical protection against fungal infection. Its functional parent is (S)-beta-macrocarpen-15-ol. It is a conjugate acid of zealexin A1(1-). It is also related to or classified as sesquiterpene phytoalexin, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>C1=CC=C(C(=C1)/C(=C/C=C/C(=O)C(=O)O)/[O-])N</smiles> is a 6-oxo monocarboxylic acid anion which is obtained by removal of a proton from the carboxylic acid group of (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid. It is a 6-oxo monocarboxylic acid anion and a hydroxy monocarboxylic acid anion. It is a conjugate base of a (2E,4E)-6-(2-aminophenyl)-2-hydroxy-6-oxohexa-2,4-dienoic acid.
The molecule <smiles>CC1CNC(=O)NC1=O</smiles> is A pyrimidone obtained by formal addition of hydrogen across the 5,6-position of thymine. It has the role of metabolite. It has the role of mouse metabolite. It has the role of human metabolite. Its functional parent is thymine. It is also related to or classified as pyrimidone.
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)S(=O)(=O)C</smiles> is 4,4,4-trifluoro-N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(methylsulfonyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[C@]123[C@H](O1)[C@](C(C=C2[C@]4([C@](CC3)(C([C@@H](C(C4)=O)O)(C)C)[H])C)=O)(C=C)C</smiles> is an organic heterotetracyclic compound that is ent-pimara-9(11),15-diene which is substituted by oxo groups at position 2 and 12, by a beta-epoxide at the 8,14 position, and by an alpha-hydroxy group at position 3. It has the role of plant metabolite. It is also related to or classified as secondary alpha-hydroxy ketone . It is also related to or classified as epoxide .  It is also related to or classified as enone . It is also related to or classified as organic heterotetracyclic compound.
The molecule <smiles>OC(=O)c1cccnc1Nc1cccc(c1)C(F)(F)F</smiles> is Niflumic acid. It is also related to or classified as pyridines, aromatic carboxylic acid.
The molecule <smiles>CC1=C(C2=C(C(=C1O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C)O[C@@H](CC2=O)C4=C(C=CC(=C4)O)O)O</smiles> is a flavanone glycoside that is (2S)-flavanone substituted by methyl groups at positions 6 and 8, hydroxy groups at positions 5, 2' and 5' and a beta-D-glucopyranosyloxy residue at position 7. Isolated from the leaves of Myrcia multiflora, it exhibits inhibitory activity against alpha-glucosidase and aldose reductase. It has a role as a metabolite, an EC 3.2.1.20 (alpha-glucosidase) inhibitor and an EC 1.1.1.21 (aldehyde reductase) inhibitor. It is a trihydroxyflavanone, a flavanone glycoside, a beta-D-glucoside and a monosaccharide derivative.
The molecule <smiles>CCCCC(C1CCCC=C1C(=O)O)=O</smiles> is A cyclohexenecarboxylic acid that is cyclohex-1-ene-1-carboxylic acid which is substituted by a pentanoyl group at position 6. It is also related to or classified as ketone . It is also related to or classified as cyclohexenecarboxylic acid, oxo carboxylic acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>CC(=O)N[C@@H](CSC1=C(C(=O)C=C2C1=NC3=C(O2)C=CC(=C3)C(=O)[O-])N)C(=O)[O-]</smiles> is an L-alpha-amino-acid anion obtained by deprotonation of the two carboxy groups of grixazone B. It is a conjugate base of a grixazone B.
The molecule <smiles>[H]C(=CCl)C(O)=O</smiles> is A chlorocarboxylic acid that is acrylic acid in which one of the hydrogens at position 3 is substituted by chlorine. Its functional parent is acrylic acid. It is a conjugate acid of 3-chloroacrylate. It is also related to or classified as monocarboxylic acid, chlorocarboxylic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@@H](C)CO)C)CN(C)C(=O)CCCN(C)C</smiles> is N-[(3R,9R,10R)-9-[[[4-(dimethylamino)-1-oxobutyl]-methylamino]methyl]-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-16-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1=CC(=CC=C1)CC(OCC[C@H](CCCC(=C)C)C)=O</smiles> is A carboxylic ester resulting from the formal condensation of phenylacetic acid with (3S)-3,7-dimethyloct-7-en-1-ol. It has the role of flavouring agent. Its functional parent is phenylacetic acid. It is also related to or classified as carboxylic ester . It is also related to or classified as olefinic compound.
The molecule <smiles>[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.[Ca+2].O.[C@H]1([C@@H]([C@H](CO[C@H]1C\C(=C\C(OCCCCCCCCC([O-])=O)=O)\C)C[C@]2([C@](O2)([H])[C@@H](C)[C@H](C)O)[H])O)O.O</smiles> is A hydrate that is the dihydrate form of mupirocin calcium. It is an antibacterial drug used for the treatment of skin infections such as impetigo caused by Staphylococcus aureus and meticillin-resistant Staphylococcus aureus (MRSA). It has the role of antiinfective agent. It has the role of antibacterial drug. It has the role of protein synthesis inhibitor. It is also related to or classified as hydrate.
The molecule <smiles>CC1=CC(=CC=C1)OCC(C[NH2+]CCC2=CC(=C(C=C2)OC)OC)O.[Cl-]</smiles> is the hydrochloride salt of bevantolol. It has a role as a calcium channel blocker, a beta-adrenergic antagonist, an antihypertensive agent and an anti-arrhythmia drug. It contains a bevantolol.
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,7S,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>CCCCCCC(C\C=C\CCCCCCCC(=O)OCCC)O</smiles> is Polyoxyethylene (600) monoricinoleate. It is also related to or classified as fatty acid ester .
The molecule <smiles>CCC(=O)N1C[C@H]([C@H](CN(C(=O)C2=C(C=C(C=C2)NC(=O)C3=CC=C(C=C3)F)OC[C@H]1C)C)OC)C</smiles> is 4-fluoro-N-[(5R,6R,9R)-5-methoxy-3,6,9-trimethyl-2-oxo-8-(1-oxopropyl)-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COc1ccc2c(CCC(c3ccccc3)=C2c2ccc(OCCN3CCCC3)cc2)c1</smiles> is Nafoxidine. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>S([C@@]12N(C(=O)[C@]3(SC)C[C@@H]4[C@H](N3C1=O)[C@@H](O)CCC4=O)[C@@H]5[C@@H](O)C=CC([C@@H]5C2)=O)C</smiles> is Epicoccin J. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C1CNCCC1(C2=CC=C(C=C2)C3=CNN=C3)C4=CC=C(C=C4)Cl</smiles> is a member of the class of piperidines carrying two aryl substituents (4-chlorophenyl and 4-(pyrazol-4-yl)phenyl) at position 4. It has a role as an EC 2.7.11.1 (non-specific serine/threonine protein kinase) inhibitor and an antineoplastic agent. It is a member of pyrazoles, a member of piperidines and a member of monochlorobenzenes.
The molecule <smiles>[183W]</smiles> is the stable isotope of niobium with relative atomic mass 182.950225, 14.3 atom percent natural abundance and nuclear spin 1/2. It is also related to or classified as tungsten .
The molecule <smiles>OC(=O)CN(CC(O)=O)CC(O)=O</smiles> is nitrilotriacetic acid. It has the role of carcinogenic agent. It has the role of nephrotoxic agent. It is a conjugate acid of nitrilotriacetate(1-). It is also related to or classified as tricarboxylic acid, NTA.
The molecule <smiles>C1CC([C@@]2(C=CC=3C(C(=C(C(C3[C@@]2(C)C1)=O)O)C(C)C)=O)[H])(C)C</smiles> is CHEMBL242491. It has the role of anticoronaviral agent. It is also related to or classified as diterpenoid .
The molecule <smiles>C=12C=CC=CC1NC=C2CC(NC(CC(=O)O)=O)C(O)=O</smiles> is A tryptophan derivative resulting from the formal condensation of the alpha-amino group of tryptophan with malonic acid. Its functional parent is malonic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as tryptophan derivative, dicarboxylic acid.
The molecule <smiles>[H][C@]12CC[C@]3(C)[C@@H](O)[C@@](C)(O)C[C@@]3([H])[C@]1([H])CCc1cc(OC)ccc21</smiles> is mytatrienediol. It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 17beta-hydroxy steroid .
The molecule <smiles>C1=CC=C(C=C1)OC2=NC3=C(C=C2)C=C(C=C3)O</smiles> is a monohydroxyquinoline that is 6-hydroxyquinoline in which the hydrogen at position 2 is replaced by a phenoxy group. It is a monohydroxyquinoline and an aromatic ether.
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,7R,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.