mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP([O-])(=O)OP([O-])(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP([O-])([O-])=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-octadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as octadecadienoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>NC1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and 3-aminopyrrolidin-1-yl substituents at positions 1, 6 and 7 respectively.   It is also related to or classified as organofluorine compound . It is also related to or classified as monocarboxylic acid, amino acid, aminopyrrolidine, primary amino compound, tertiary amino compound, 1,8-naphthyridine derivative, quinolone antibiotic.
The molecule <smiles>COc1ccc(\C=C\C(=O)Nc2ccccc2C(O)=O)cc1OC</smiles> is an amidobenzoic acid that is anthranilic acid in which one of the anilino hydrogens is replaced by a 3,4-dimethoxycinnamoyl group. It has the role of antineoplastic agent. It has the role of calcium channel blocker. It has the role of anti-asthmatic drug. It has the role of anti-allergic agent. It has the role of hepatoprotective agent. It has the role of aryl hydrocarbon receptor agonist. It has the role of nephroprotective agent. Its functional parent is anthranilic acid. It is also related to or classified as secondary carboxamide . It is also related to or classified as cinnamamides, amidobenzoic acid, dimethoxybenzene.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCO</smiles> is A long-chain primary fatty alcohol that is (5Z,8Z,11Z,14Z)-icosatetraene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group. It is also related to or classified as long-chain primary fatty alcohol .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCO</smiles> is A long-chain primary fatty alcohol that is (8Z,11Z,14Z)-icosatriene in which one of the methyl hydrogens at position 1 is replaced by a hydroxy group. It is also related to or classified as long-chain primary fatty alcohol .
The molecule <smiles>CC(=O)N[C@@H](CCN)C(O)=O</smiles> is an N-acetyl-L-amino that is the N(2)-acetyl derivative of L-2,4-diaminobutyric acid. Its functional parent is L-2,4-diaminobutyric acid. It is also related to or classified as N-acetyl-L-amino acid.
The molecule <smiles>[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A racemate comprising equimolar amounts of (R)-tosufloxacin(1+) and (S)-tosufloxacin(1+). It is a conjugate acid of tosufloxacin. It is also related to or classified as racemate.
The molecule <smiles>NC(=O)CS(=O)C(c1ccccc1)c1ccccc1</smiles> is A sulfoxide that is dimethylsulfoxide in which two hydrogens attached to one of the methyl groups are replaced by phenyl groups, while one hydrogen attached to the other methyl group is replaced by a carbamoyl (aminocarbonyl) group. It is also related to or classified as sulfoxide . It is also related to or classified as monocarboxylic acid amide .
The molecule <smiles>CC(=O)N[C@@H](CC[NH3+])C([O-])=O</smiles> is an amino acid zwitterion obtained by transfer of a proton from the amino to the carboxy group of (2S)-2-acetamido-4-aminobutanoic acid; major species at pH 7.3. It is also related to or classified as amino-acid zwitterion.
The molecule <smiles>N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (S)-enantiomer of tosufloxacin. It is also related to or classified as 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid .
The molecule <smiles>[NH3+][C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having R configuration. It is a conjugate acid of (R)-tosufloxacin. It is also related to or classified as 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP([O-])([O-])=O</smiles> is A 2-acyl-sn-glycero-3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 2-oleoyl-sn-glycero-3-phosphate; major species at pH 7.3. It is also related to or classified as 2-acyl-sn-glycero-3-phosphate(2-) . It is also related to or classified as oleoyl-sn-glycero-3-phosphate(2-) .
The molecule <smiles>[NH3+][C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium having S configuration. It is a conjugate acid of (S)-tosufloxacin. It is also related to or classified as 1-[6-carboxy-8-(2,4-difluorophenyl)-3-fluoro-5-oxo-5,8-dihydro-1,8-naphthyridin-2-yl]pyrrolidin-3-aminium .
The molecule <smiles>N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid that is the (R)-enantiomer of tosufloxacin. It is also related to or classified as 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycerol in which the acyl groups at positions 1 and 2 are specified as icosanoyl (arachidoyl) and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is icosanoic acid. It is also related to or classified as 1,2-diacyl-sn-glycerol . It is also related to or classified as diacylglycerol 40:4 .
The molecule <smiles>COc1cc2C[C@@H]3N(C)[C@@H](Cc4cc(OC)c(OC)cc34)c2cc1OC</smiles> is (-)-argemonine. It has the role of plant metabolite. It is also related to or classified as 2,3,8,9-tetramethoxy-13-methyl-5,6,11,12-tetrahydro-5,11-epiminodibenzo[a,e][8]annulene .
The molecule <smiles>[NH3+]C1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is an organic cation obtained by protonation of the primary amino group of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid. It is a conjugate acid of 7-(3-aminopyrrolidin-1-yl)-1-(2,4-difluorophenyl)-6-fluoro-4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>SC(=S)NCCNC(S)=S</smiles> is A dithiocarbamic acid resulting from the formal addition of a molecule of carbon disulfide to each amino group of ethylenediamine. Its functional parent is ethylenediamine. It is a conjugate acid of ethylenebis(dithiocarbamate). It is also related to or classified as dithiocarbamic acids .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)O[C@H](CO)COP(O)(=O)OC[C@H](N)C(O)=O</smiles> is A 2-acyl-sn-glycero-3-phosphoserine in which the acyl group is specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of 2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 2-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>CCCCCCCCCCCC\C=C(/C)C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-methylpentadec-2-enoic acid. It is a conjugate acid of (E)-2-methylpentadec-2-enoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, branched-chain fatty acyl-CoA.
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@H]1C</smiles> is A macrolide antibiotic that is an intermediate in the biosynthesis of pikromycin by Streptomyces venezuelae. It has the role of bacterial metabolite. Its functional parent is narbonolide.  It is also related to or classified as enone .  It is also related to or classified as polyketide . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A twelve-membered macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>C[C@@H](O)[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@@H](C)C[C@@H](C)C(=O)\C=C\[C@]1(C)O</smiles> is A macrolide antibiotic that is biosynthesised by Streptomyces venezuelae. It has the role of bacterial metabolite. Its functional parent is narbonolide.  It is also related to or classified as enone . It is also related to or classified as macrolide antibiotic, monosaccharide derivative.
The molecule <smiles>CC(C)(COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12)[C@@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@H](O)C(O)=O</smiles> is A (3R)-3-hydroxyacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the 3-carboxy group of (3R)-3-carboxy-3-hydroxypropanoic acid. Its functional parent is (R)-malic acid. It is a conjugate acid of (3R)-3-carboxy-3-hydroxypropanoyl-CoA(5-). It is also related to or classified as (R)-3-hydroxyacyl-CoA .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as oleyl. It is a conjugate acid of 1-oleylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as tetradecyl. It is a conjugate acid of 1-tetradecylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as heptadecyl. It is a conjugate acid of 1-heptadecylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
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 1-octadecylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as dodecyl. It is a conjugate acid of 1-dodecylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z,15Z)-octadecatrienyl. It is a conjugate acid of 1-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCC\C=C\CCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-9-octadecenoic acid. It is a conjugate acid of trans-9-octadecenoyl-CoA(4-). It is also related to or classified as octadecenoyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as palmityl (hexadecyl). It is a conjugate acid of 1-palmitylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as pentadecyl. It is a conjugate acid of 1-pentadecylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of undecanoic acid. Its functional parent is undecanoic acid. It is a conjugate acid of undecanoyl-CoA(4-). It is also related to or classified as saturated fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP(O)(O)=O</smiles> is A 1-acylglycerone 3-phosphate in which the acyl group is specified as linoleoyl. Its functional parent is linoleic acid. It is a conjugate acid of 1-linoleoylglycerone 3-phosphate(2-). It is also related to or classified as 1-acylglycerone 3-phosphate .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCCOCC(=O)COP(O)(O)=O</smiles> is A 1-alkylglycerone 3-phosphate in which the alkyl group is specified as (9Z,12Z)-octadecadienyl. It is a conjugate acid of 1-(9Z,12Z)-octadecadienylglycerone 3-phosphate(2-). It is also related to or classified as 1-alkylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (E)-2-pentadecenoic acid. It is a conjugate acid of trans-2-pentadecenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecatrienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z,12Z)-octadecatrienoic acid. It is a conjugate acid of (2E,9Z,12Z)-octadecatrienoyl-CoA(4-). It is also related to or classified as octadecatrienoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCC(=O)OCC(=O)COP(O)(O)=O</smiles> is A 1-acylglycerone 3-phosphate in which the acyl group is specified as arachidonoyl. Its functional parent is arachidonic acid. It is a conjugate acid of 1-arachidonoylglycerone 3-phosphate(2-). It is also related to or classified as 1-acylglycerone 3-phosphate .
The molecule <smiles>CCCCCCCCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-heptadecenoic acid. It is a conjugate acid of trans-2-heptadecenoyl-CoA(4-).  It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-octadecadienoic acid. It is a conjugate acid of (2E,9Z)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCCCCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A medium-chain unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of trans-2-undecenoic acid. Its functional parent is trans-undec-2-enoic acid. It is a conjugate acid of trans-2-undecenoyl-CoA(4-).  It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as monounsaturated fatty acyl-CoA, medium-chain fatty acyl-CoA.
The molecule <smiles>N[C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is A 1,8-naphthyridine derivative that is 4-oxo-1,4-dihydro-1,8-naphthyridine-3-carboxylic acid bearing additional 2,4-difluorophenyl, fluoro and  6-amino-3-azabicyclo[3.1.0]hex-3-yl substituents at positions 1, 6 and 7 respectively. A broad-spectrum antibiotic that was withdrawn from the market due to risk of liver failure. It has the role of antimicrobial agent. It has the role of antibacterial drug. It has the role of hepatotoxic agent. It has the role of topoisomerase IV inhibitor. It has the role of DNA synthesis inhibitor.    It is also related to or classified as difluorobenzene . It is also related to or classified as monocarboxylic acid, amino acid, azabicycloalkane, primary amino compound, tertiary amino compound, 1,8-naphthyridine derivative, quinolone antibiotic, fluoroquinolone antibiotic.
The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.N[C@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is an organosulfonate salt obtained by combining equimolar amounts of (S)-tosufloxacin and 4-toluenesulfonic acid. It is also related to or classified as organosulfonate salt.
The molecule <smiles>Cc1ccc(cc1)S(O)(=O)=O.N[C@@H]1CCN(C1)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is an organosulfonate salt obtained by combining equimolar amounts of (R)-tosufloxacin and 4-toluenesulfonic acid.  It is also related to or classified as (R)-tosufloxacin(1+) . It is also related to or classified as organosulfonate salt.
The molecule <smiles>N\C(C([O-])=O)=C(\C=C/C=O)C([O-])=O</smiles> is the cis,cis-isomer of 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It has the role of human metabolite. It is also related to or classified as 2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate .
The molecule <smiles>CCCCCCCC\C=C\CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is an octadecadienoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9E)-octadecadienoic acid. It is a conjugate acid of (2E,9E)-octadecadienoyl-CoA(4-). It is also related to or classified as octadecadienoyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>[NH3+]\C(C([O-])=O)=C(\C=C/C=O)/C([O-])=O</smiles> is A dicarboxylic acid anion that is the major structure at pH 7.3 of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioic acid. It has the role of human metabolite. It is a conjugate acid of cis,cis-2-amino-3-(3-oxoprop-1-enyl)but-2-enedioate. It is also related to or classified as alpha-amino-acid anion, dicarboxylic acid anion.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A  2,3-trans-enoyl -CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoic acid. It is a conjugate acid of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as (2E,4Z)-dienoyl-CoA .
The molecule <smiles>C\C=C1\C[C@@H](C)[C@@](C)(O)C(=O)OCC2=CC[NH+]3CC[C@@H](OC1=O)[C@@H]23</smiles> is an organic cation obtained by protonation of the tertiary amino group of senecionine; major structure at pH 7.3. It is a conjugate acid of senecionine. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,3-diglyceride obtained by the formal acylation of positions 1 and 3 of glycerol by hexadecanoic (palmitic) acid. Its functional parent is hexadecanoic acid. It is also related to or classified as dihexadecanoylglycerol . It is also related to or classified as 1,3-diglyceride .
The molecule <smiles>CN(C\C=C\C#CC(C)(C)C)Cc1cccc2ccccc12</smiles> is A tertiary amine that is N-methyl-1-naphthalenemethylamine in which the amino hydrogen is replaced by a 3-(tertbutylethynyl)allyl group. An antifungal agent administered orally (generally as the hydrochloride salt) for the treatment of skin and nail infections. It has the role of P450 inhibitor. It has the role of EC 1.14.13.132 (squalene monooxygenase) inhibitor. It has the role of sterol biosynthesis inhibitor.  It is also related to or classified as tertiary amine .   It is also related to or classified as acetylenic compound . It is also related to or classified as naphthalenes, enyne, allylamine antifungal drug.
The molecule <smiles>CCCCCC\C=C/CCCCC\C=C\C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1OP(O)(O)=O)n1cnc2c(N)ncnc12</smiles> is A polyunsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2E,9Z)-hexadecadienoic acid. It is a conjugate acid of (2E,9Z)-hexadecadienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as trans-2-enoyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A  triacyl-sn-glycerol  in which the acyl groups at positions 1, 2 and 3 are specifed as palmitoyl, oleoyl and stearoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is oleic acid. Its functional parent is octadecanoic acid. It is also related to or classified as triacyl-sn-glycerol .
The molecule <smiles>CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O[C@@H]1[C@@H](O[C@@H]2[C@H](O)[C@@H](O)O[C@H]([C@@H](O)CO)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O</smiles> is A branched amino pentasaccharide comprising an N-acetyl-D-glucosamine residue, two D-glucose residues and two L-glycero-D-manno-heptose residues, with linkages as shown. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](O)COC(=O)CCCCCCCCCCCCCCC</smiles> is A 1,3-diglyceride in which the 1- and 3-acyl groups are specified as palmitoyl and stearoyl respectively (the R-enantiomer). Its functional parent is hexadecanoic acid. Its functional parent is octadecanoic acid. It is also related to or classified as 1,3-diglyceride .