mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCC1=C2/C=C\\3/C(=C4C(=C(C5=N/C(=C\\C6=NC7(C(O7)C(=C1C)N2)C(=C6C)C=C)/[C@H]([C@@H]5CCC(=O)[O-])C)C(=C4[O-])C(=O)OC)N3)C</smiles> is a cyclic tetrapyrrole anion obtained by removal of two protons from the carboxy and acidic methylene groups of epoxypheophorbide a. It is a conjugate base of an epoxypheophorbide a(1-).
The molecule <smiles>S([C@]12C(=O)C3=C(C(O[C@H]4O[C@@H](C(=O)OC)[C@H](O)[C@H]([C@@H]4O)O)=CC=C3)C([C@]1(O)[C@@H](O[C@H](C2)CC(=O)OC)C)=O)[C@]56C(=O)C7=C(C(O)=CC=C7)C([C@]5(O)[C@@H](O[C@H](C6)CC(=O)OC)C)=O</smiles> is Naquihexcin G. It is also related to or classified as glycoside . It is also related to or classified as benzochromenone.
The molecule <smiles>C[C@H]1CCCCO[C@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=CC=C(C=C3)F)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is 1-[(3S,9R,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-3-(4-fluorophenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C=C\\C(CCCC(=O)O)OO</smiles> is a HPETE that consists of (6E,8Z,11Z,14Z)-icosatetraenoic acid in which the hydroperoxy group is located at position 5. It has a role as a human xenobiotic metabolite. It is a conjugate acid of a 5-HPETE(1-).
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(C(CCCCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCC(=O)OC(C)CCCCCCCCCCCCCCCCCC)O)C(=O)OCC(CO)O</smiles> is a mycolate ester formed by esterification of (14E)-33-hydroxy-34-pentacosylpentatriacont-14-enedioic acid with the 1-OH of glycerol; produced by Mycobacterium phlei. It is a mycolate ester and a 1-monoglyceride.
The molecule <smiles>CCCCCC(=O)C</smiles> is a dialkyl ketone with methyl and pentyl as the alkyl groups. It has a role as a pheromone and a mouse metabolite. It is a dialkyl ketone and a methyl ketone.
The molecule <smiles>C1=C(OCC2=CC=C(C=C2)Cl)C=C3OC(=C(O)C(=O)C3=C1O)C=4C=C5C(=CC4)OCO5</smiles> is 2-(1,3-Benzodioxol-5-yl)-7-[(4-chlorophenyl)methoxy]-3,5-dihydroxychromen-4-one. It has the role of anticoronaviral agent. It is also related to or classified as hydroxyflavan.
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=CC4=C(C=C3)OCO4</smiles> is 3-(1,3-benzodioxol-5-yl)-1-[[(3R,9R,10R)-16-(dimethylamino)-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-methylurea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9S,10R)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H]([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)O)O</smiles> is a nucleotide-sugar oxoanion arising from deprotonation of the free diphosphate OH groups of dTDP-6-deoxy-alpha-D-allose. It is a conjugate base of a dTDP-6-deoxy-alpha-D-allose.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC/C=C/C(=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 monounsaturated fatty acyl-CoA(4-) obtaned by deprotonation of phosphate and diphosphate functions of (2E)-tricosenoyl-CoA; major species at pH 7.3. It is a 2,3-trans-enoyl CoA(4-) and a monounsaturated fatty acyl-CoA(4-). It is a conjugate base of a (2E)-tricosenoyl-CoA.
The molecule <smiles>C[C@H]1[C@@H](C[C@H]([C@@H](O1)OCCCCCCCCCCCCCC/C=C/C(=O)O)O)O</smiles> is an omega-hydroxy fatty acid ascaroside obtained by formal condensation of the alcoholic hydroxy group of (2E)-17-hydroxyheptadec-2-enoic acid with ascarylopyranose (the alpha anomer). It is a metabolite of the nematode Caenorhabditis elegans. It has a role as a Caenorhabditis elegans metabolite. It is an alpha,beta-unsaturated monocarboxylic acid and an omega-hydroxy fatty acid ascaroside. It derives from a (2E)-17-hydroxyheptadec-2-enoic acid. It is a conjugate acid of an oscr#29(1-).
The molecule <smiles>CC(C)=CC(O)=O</smiles> is A methyl-branched fatty acid that is but-2-enoic acid bearing a methyl substituent at position 3. It has the role of plant metabolite. Its functional parent is 2-butenoic acid.  It is also related to or classified as short-chain fatty acid . It is also related to or classified as monounsaturated fatty acid, methyl-branched fatty acid, alpha,beta-unsaturated monocarboxylic acid.
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)CC3=CC=C(C=C3)OC</smiles> is N-[(3R,9S,10R)-12-[(2S)-1-hydroxypropan-2-yl]-9-[[(4-methoxyphenyl)methyl-methylamino]methyl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]methanesulfonamide. 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)C=CO1)CC=O</smiles> is 2-(2-methyl-4-oxo-3-pyranyl)acetaldehyde.  It is also related to or classified as aldehyde . It is also related to or classified as 4-pyranones.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O[C@H]2[C@H]([C@H](OC([C@@H]2NC(=O)C)O)CO)O)CO)OC3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O)O)O</smiles> is an amino trisaccharide consisting of D-galactopyranose, 2-acetamido-2-deoxy-D-glucopyranose and 2-acetamido-2-deoxy-D-galactopyranose residues joined in sequence by (1->4) and (1->3) glycosidic bonds. The alpha/beta configuration at position 1 of each of the pyranose rings is not stated. It is a member of acetamides, an amino trisaccharide, a glucosamine oligosaccharide and a partially-defined glycan. It derives from a D-Galp-(1->4)-D-GlcpNAc.
The molecule <smiles>CC/C=C\\C/C=C\\C[C@@H](/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a dihydroxydocosahexaenoic acid that is (4Z,8E,10Z,12E,16Z,19Z)-docosahexaenoic acid in which the two hydroxy substituents are located at the 7S- and 14S-positions. It has a role as a human xenobiotic metabolite. It is a dihydroxydocosahexaenoic acid and a secondary allylic alcohol. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C([C@H]1C(N[C@H](C(NC(CC2=CC=CC=C2)C(=O)N[C@H](C(=O)N3[C@@H](CCC3)C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(N)=O)C(C)C)CC(C)C)=O)CO)=O)C(C)C</smiles> is evolidine. It has the role of plant metabolite. It is also related to or classified as orbitide.
The molecule <smiles>[S@@](=O)(OCCCCCCCCCCCCCCCCCC)OCCCCC</smiles> is Sulfurous acid, octadecyl pentyl ester. It is also related to or classified as organooxygen compound.
The molecule <smiles>CC(=O)NC1CCC2=CC(=C(C(=C2C3=CC=C(C(=O)C=C13)OC)OC)OC)OC</smiles> is an alkaloid that is a carbotricyclic compound comprising 5,6,7,9-tetrahydrobenzo[a]heptalene having four methoxy substituents at the 1-, 2-, 3- and 10-positions as well as an oxo group at the 9-position and an acetamido group at the 7-position. It has been isolated from the plants belonging to genus Colchicum. It has a role as a microtubule-destabilising agent and a plant metabolite. It is a carbotricyclic compound, an alkaloid, an aromatic ether and a member of acetamides.
The molecule <smiles>O=C(OC)CCCCCCCCCCCCCCCCCCCCCCCC</smiles> is Methyl pentacosanoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>[H][C@@]12CC[C@@H](C)[C@@]11CC[C@@H](C)[C@H](C1)C2(C)C</smiles> is cedrane. It is also related to or classified as sesquiterpene . It is also related to or classified as terpenoid fundamental parent.
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)CNC</smiles> is N-[(3S,9S,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]benzamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C/C(=C\\C(=O)O)/C(=O)O</smiles> is a dicarboxylic acid consisting of fumaric acid having a methyl substituent at the 2-position. It has a role as a human metabolite and a plant metabolite. It derives from a fumaric acid. It is a conjugate acid of a mesaconate(2-).
The molecule <smiles>CCOC(=O)C1=CC(=CC=C1)N.CS(=O)(=O)O</smiles> is a methanesulfonate salt obtained by reaction of tricaine with one molar equivalent of methanesulfonic acid. Used as an anaesthetic for fish. It has a role as a general anaesthetic. It contains a tricaine(1+).
The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)[O-])C</smiles> is A (2S)-2-hydroxy monocarboxylic acid anion that is the conjugate base of indolmycenic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid anion .
The molecule <smiles>C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O</smiles> is a C-glycosyl compound that is isoorientin in which the hydroxyl hydrogen at position 7 is replaced by a glucosyl residue. It has a role as a metabolite. It is a C-glycosyl compound, a trihydroxyflavone, a glycosyloxyflavone and a monosaccharide derivative. It derives from an isoorientin.
The molecule <smiles>O[C@H]1Cc2c(O)cc(O)c([C@H]3[C@H](O)[C@H](Oc4cc(O)ccc34)c3cc(O)c(O)c(O)c3)c2O[C@@H]1c1ccc(O)c(O)c1</smiles> is A ring assembly that consists of robinetinidol attached to a (+)-catechin unit resulting in a bond between C-4 of the pyran ring and C-8 of the benzopyran ring. It is isolated from Acacia mearnsii. It has the role of metabolite. Its functional parent is (+)-catechin. Its functional parent is robinetinidol. It is also related to or classified as catechin . It is also related to or classified as ring assembly.
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)CC4=CC=NC=C4</smiles> is N-[(3R,9S,10S)-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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>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=CC4=CC=CC=C43</smiles> is 1-[[(3S,9S,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-(1-naphthalenyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC(C([O-])=O)C(=O)C([O-])=O</smiles> is dianion arising from deprotonation of both carboxylic acid groups of 2-methyl-3-oxosuccinic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is 1-cyclohexyl-3-[(3R,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@@H]1[C@H](OC2=C(C1=O)C(=C3C(=C2)C(=C(C=C3O)O)C4=C(C=C(C5=C(C6=C(C=C54)O[C@H]([C@@H](C6=O)C)C)O)O)O)O)C</smiles> is a biaryl that is 2,2',3,3'-tetrahydro-4H,4'H-9,9'-bibenzo[g]chromene-4,4'-dione substituted by hydroxy groups at positions 5, 5', 6, 6', 8 and 8' and methyl groups at positions 2, 2', 3 and 3' (the 2R,2'S,3R,3'S stereoisomer). It has been isolated from Chaetomium gracile. It has a role as a Chaetomium metabolite. It is a benzochromenone, a biaryl and a member of phenols.
The molecule <smiles>CSCC[C@@H](C(=O)N[C@@H](CC1=CC=C(C=C1)O)C(=O)O)N</smiles> is a dipeptide formed from L-methionine and L-tyrosine residues. It has a role as a metabolite. It derives from a L-methionine and a L-tyrosine.
The molecule <smiles>[H][I+][H]</smiles> is iodonium. It is a conjugate acid of hydrogen iodide. It is also related to or classified as onium cation.
The molecule <smiles>[2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C(=O)O</smiles> is a C13 straight-chain saturated fatty acid where the aliphatic hydrogens have been replaced by deuterium atoms. It is a long-chain fatty acid, a straight-chain saturated fatty acid and a deuterated fatty acid. It derives from a tridecanoic acid.
The molecule <smiles>O=C1CC(=O)NC(=S)N1</smiles> is A barbiturate, the structure of which is that of barbituric acid in which the oxygen at C-2 is replaced by sulfur. It has the role of reagent. It has the role of allergen. It is also related to or classified as barbiturates .
The molecule <smiles>CCCC(C)C1(CC)C(=O)NC([S-])=NC1=O</smiles> is A thiolate anion resulting from the removal of a proton from one of the nitrogens of thiopental and tautomerisation. It is also related to or classified as thiolate anion .
The molecule <smiles>C=C1CC1[C@@H](C(=O)O)N</smiles> is a non-proteinogenic L-alpha-amino acid that is glycine in which one of the methyl hydrogens has been replaced by a 2-methylenecyclopropyl group. It has a role as a phytotoxin and a plant metabolite. It is a non-proteinogenic L-alpha-amino acid, a member of cyclopropanes and an olefinic compound.
The molecule <smiles>C[C@@H]1CC[C@@]23CO[C@]4([C@@H]2[C@H]1C)C=C[C@@H]5[C@]6(CC[C@@H](C([C@@H]6CC[C@]5([C@@]4(C[C@H]3O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C</smiles> is a triterpenoid saponin that consists of urs-11-ene substituted by an epoxy group across positions 13 and 28, a hydroxy group at position 16 and a beta-D-xylopyranosyl-(1->2)-beta-D-glucopyranosyl-(1->2)-beta-D-glucopyranosyloxy group at position 3 (the 3beta,16alpha stereoisomer). Isolated from the fruits of Bupleurum rotundifolium, it exhibits antiproliferative activity against cancer cells. It has a role as an antineoplastic agent and a plant metabolite. It is a triterpenoid saponin, a hexacyclic triterpenoid, a trisaccharide derivative, a cyclic ether and a bridged compound. It derives from a hydride of an ursane.
The molecule <smiles>CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)[C@]45CC6=COC=C[C@@H]([C@H]6N4C(=O)[C@@]3(C2)SS5)O</smiles> is an organic heterohexacyclic compound with antiviral and antibiotic properties that is isolated from Amauroascus aureus. It has a role as a fungal metabolite and an antiviral agent. It is an organic heterohexacyclic compound, an oxacycle, an organic disulfide, a delta-lactam, an organosulfur heterocyclic compound, an acetate ester, a secondary alcohol, an organonitrogen heterocyclic antibiotic and an organooxygen heterocyclic antibiotic.
The molecule <smiles>CC(C)c1ccc(N)cc1</smiles> is A substituted aniline carrying an isopropyl group at position 4. It is a metabolite of isoproturon. It has the role of bacterial xenobiotic metabolite. It has the role of marine xenobiotic metabolite. It is also related to or classified as substituted aniline.
The molecule <smiles>CCC(C)C(C)C</smiles> is an alkane that is pentane substituted by a methyl group at positions 2 and 3. It has the role of bacterial metabolite.  It is also related to or classified as alkane . It is also related to or classified as volatile organic compound.
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,9S,10S)-12-[(2S)-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>O=c1[nH]c2[nH]cnc2c(=O)[nH]1</smiles> is an oxopurine in which the purine ring is substituted by oxo groups at positions 2 and 6 and N-9 is protonated. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as xanthine .
The molecule <smiles>CC(=CCC1=C(C(=CC(=C1)/C=C/C(=O)C2=C(C=C(C=C2)O)O)OC)O)C</smiles> is a chalcone having hydroxy substituents at positions 4, 2' and 4', a methoxy substituent at position 3 and a 3-methylbut-2-en-1-yl group at position 5. It is isolated from the stems of Erythrina abyssinica and displays moderate cytotoxic effect against human colorectal cancer cell line. It has a role as a metabolite and an antineoplastic agent. It is a member of chalcones, a member of resorcinols and an aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(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 21 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecasphing-4-enine.
The molecule <smiles>OP([O-])(=O)CC([O-])=O</smiles> is A  monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC(C(=O)N[C@@H](COP(=O)([O-])OCC[N+](C)(C)C)[C@@H]([C@@H](CCCCCCCCCCC(C)C)O)O)O</smiles> is an N-acyl-4-hydroxy-15-methylhexadecasphinganine-1-phosphocholine in which the acyl group has 25 carbons and 0 double bonds and is 2-hydroxylated. It derives from a 15-methylhexadecaphytosphingosine.
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=NC=C3</smiles> is (3R,9S,10S)-16-(dimethylamino)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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]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)CC3=CC=CC=C3</smiles> is 4,4,4-trifluoro-N-[(3S,9R,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl-(phenylmethyl)amino]methyl]-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C12=CC=CC=C1C(=CN2)[C@H]([C@H](O)C(=O)O)C</smiles> is an indol-3-yl carboxylic acid that is 3-(1H-indol-3-yl)butanoic acid substituted at positions 2 and 3 by hydroxy and methyl groups respectively. It has the role of bacterial metabolite. It is a conjugate acid of indolmycenate. It is also related to or classified as (2S)-2-hydroxy monocarboxylic acid . It is also related to or classified as indol-3-yl carboxylic 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)S(=O)(=O)C3=CC=C(C=C3)Cl</smiles> is 4-chloro-N-[[(3R,9S,10S)-16-(dimethylamino)-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]-N-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>COC1=CC2=C(C=C1)OC(=CC2=O)C3=CC(=CC=C3)OC</smiles> is 6-methoxy-2-(3-methoxyphenyl)-1-benzopyran-4-one. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C(C(=O)N)N(CC(=O)O)CC(=O)[O-]</smiles> is an ADA. It is a conjugate base of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetic acid. It is a conjugate acid of a 2,2'-[(2-amino-2-oxoethyl)imino]diacetate(2-).
The molecule <smiles>CC(=O)NC1=CC=CC=C1OS(=O)(=O)[O-]</smiles> is a phenyl sulfate oxoanion that is the conjugate base of 2-acetamidophenol sulfate, obtained by deprotonation of the sulfo group; major species at pH 7.3. It is a conjugate base of a 2-acetamidophenol sulfate.
The molecule <smiles>C(CCCCC[C@H](CC(=O)O)O)CCCCCO</smiles> is a dihydroxy monocarboxylic acid that is 17-hydroxymyristic acid in which the pro-R hydrogen beta to the carboxy group is replaced by a hydroxy group. It is a 3-hydroxy carboxylic acid, an omega-hydroxy fatty acid, a dihydroxy monocarboxylic acid and a long-chain fatty acid. It derives from a 14-hydroxymyristic acid.
The molecule <smiles>C[C@@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NS(=O)(=O)C3=CC=C(C=C3)C)[C@@H](C)CO)C)CN(C)CC4CC4</smiles> is N-[(3R,9S,10R)-9-[[cyclopropylmethyl(methyl)amino]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]-4-methylbenzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C(=C(/C(=O)O)\\Cl)\\C(=O)C(C(=O)O)Cl</smiles> is an alpha,omega-dicarboxylic acid that is hexanedioic acid containing a double bond between positions 2 and 3, an oxo group at position 4, and two chlorine atoms (at positions 2 and 5). It is an oxo dicarboxylic acid, an alpha,omega-dicarboxylic acid and an organochlorine compound. It derives from a 4-oxohex-2-enedioic acid. It is a conjugate acid of a 2,5-dichloro-4-oxohex-2-enedioate(2-).
The molecule <smiles>CC(=O)C(=O)C1=Nc2c(NC1)nc(N)[nH]c2=O</smiles> is A 7,8-dihydropterin compound having an amino substituent at the 2-position, an oxo substituent at the 4-position and a pyruvoyl group at the 6-position. It is also related to or classified as dihydropterin.
The molecule <smiles>C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1[NH3+])O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C[NH3+])O)O)[NH3+])O[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)C[NH3+])O)O)[NH3+])O)O)[NH3+]</smiles> is an organic cation obtained by protonation of the six free amino groups of neomycin C; major species at pH 7.3. It is an ammonium ion derivative and an organic cation. It is a conjugate acid of a neomycin C.
The molecule <smiles>C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)OC(CO)CO)O)O)O)O</smiles> is a galactosylglycerol in which an alpha-D-galactosyl residue is attartched to position 2 of glycerol via a glycosidic bond. It is a galactosylglycerol, an alpha-D-galactoside and a monosaccharide derivative.
The molecule <smiles>CC(=O)C1=C(C=C(C=C1)O)OS(=O)(=O)O</smiles> is an acetophenone substituted by a sulfooxy group at position 2 and by a hydroxy group at position 4. It has a role as a mouse metabolite. It is a member of acetophenones, an aryl sulfate and a member of phenols.
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)CC3CCCCC3</smiles> is N-[(3S,9R,10S)-9-[[cyclohexylmethyl(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]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]1CCCCO[C@@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3CCCCC3)[C@@H](C)CO)C)CN(C)CC4=CC=NC=C4</smiles> is N-[(3S,9S,10S)-12-[(2S)-1-hydroxypropan-2-yl]-3,10-dimethyl-9-[[methyl(pyridin-4-ylmethyl)amino]methyl]-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.