mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CC</smiles> is A 3-sn-phosphatidyl-L-serine in which the phosphatidyl acyl groups at positions 1 and 2 are specified as octadecanoyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. Its functional parent is hexadecanoic acid. Its functional parent is all-cis-docosa-4,7,10,13,16,19-hexaenoic acid. It is a conjugate acid of 1-hexadecanoyl-2-(4Z,7Z,10Z,13Z,16Z,19Z-docosahexaenoyl)-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 3-sn-phosphatidyl-L-serine in which the acyl substituents at positions 1 and 2 are specified as stearoyl and arachidonoyl respectively. Its functional parent is arachidonic acid. Its functional parent is octadecanoic acid. It is a conjugate acid of 1-stearoyl-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 3-sn-phosphatidyl-L-serine .
The molecule <smiles>CC(C)=CCOc1ccc(C[C@H](N)C(O)=O)cc1</smiles> is an L-tyrosine derivative in which the phenolic hydrogen is replaced by a dimethylallyl group. It is also related to or classified as L-tyrosine derivative.
The molecule <smiles>COC(=O)c1c(OC)cc2cc3C(=O)[C@@]4(O)[C@H](O)C(OC)=CC(=O)[C@@]4(O)C(=O)c3c(O)c2c1C</smiles> is tetracenomycin C. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as methyl ester . It is also related to or classified as tetracenomycin.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and (9Z)-octadecenoyl respectively. It has the role of mouse metabolite. Its functional parent is oleic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OCCN)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine in which the alk-1-enyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. It has the role of mouse metabolite. Its functional parent is arachidonic acid. It is also related to or classified as 1-(alk-1-enyl)-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>C[C@@H]1O[C@@H](C[C@H](O)[C@@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having 2-deoxy-beta-L-fucose as the sugar component. It is a conjugate acid of dTDP-2-deoxy-beta-L-fucose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline antibiotic that is produced by Streptomyces galilaeus and also exhibits antineoplastic activity. It has the role of antimicrobial agent. It has the role of antineoplastic agent. It has the role of bacterial metabolite. Its functional parent is aklavinone. It is also related to or classified as methyl ester . It is also related to or classified as phenols .  It is also related to or classified as anthracycline .   It is also related to or classified as polyketide . It is also related to or classified as aminoglycoside, tetracenequinones, disaccharide derivative.
The molecule <smiles>CC(C)=CCc1cccc2Nc3cccc(C(O)=O)c3Nc12</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at positions 1 and 9 by carboxy and dimethylallyl groups respectively. It has the role of bacterial metabolite. It is a conjugate acid of 5,10-dihydro-9-dimethylallylphenazine 1-carboxylate. It is also related to or classified as aromatic carboxylic acid, phenazines, olefinic compound.
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)CCS(O)=O</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 3-sulfinopropionic acid. It has the role of bacterial metabolite. Its functional parent is 3-sulfinopropionic acid. It is a conjugate acid of 3-sulfinopropionyl-CoA(5-). It is also related to or classified as acyl-CoA .
The molecule <smiles>CC1=CC(=O)[C@@H]2C[C@H]1C2(C)C</smiles> is A 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one in which both chiral centres have R configuration. It is a component of Spanish verbena oil, from Verbena triphylla. It has the role of plant metabolite. It is also related to or classified as terpenoid . It is also related to or classified as 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-one .
The molecule <smiles>CC(C)=CCCC(C)(C=C)C1=C(O)C(=O)c2cc(O)cc(O)c2C1=O</smiles> is A hydroxy-1,4-naphthoquinone that is flaviolin in which the hydrogen at position 3 is replaced by a linalyl group. It has the role of bacterial xenobiotic metabolite. Its functional parent is flaviolin. It is a conjugate acid of 3-linalylflaviolin-2-olate.  It is also related to or classified as phenols . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>Cc1cc(O)cc2c(C(O)=O)c(O)ccc12</smiles> is A member of the class of naphthoic acids that is 1-naphthoic acid substituted at positions 2 and 7 by hydroxy groups and at position 5 by a methyl group. It has the role of bacterial metabolite. It is a conjugate acid of 2,7-dihydroxy-5-methyl-1-naphthoate. It is also related to or classified as naphthalenediols, naphthoic acid.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and oleoyl respectively. Its functional parent is oleic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-2-oleoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCC(O)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and succinyl respectively. Its functional parent is succinic acid. It is a conjugate acid of 1-hexadecyl-2-succinyl-sn-glycero-3-phosphocholine(1-).  It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as hemisuccinate.
The molecule <smiles>N[C@@H](CCC(=O)Nc1ccccc1)C(O)=O</smiles> is an L-glutamine derivative obtained by the formal condensation of the side-chain carboxy group of L-glutamic acid with the amino group of aniline. It is also related to or classified as anilide . It is also related to or classified as L-glutamine derivative.
The molecule <smiles>COc1cc(C)c2ccc(O)c(C(=O)SCCNC(=O)CCNC(=O)[C@H](O)C(C)(C)COP(O)(=O)OP(O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3OP(O)(O)=O)n3cnc4c(N)ncnc34)c2c1</smiles> is an acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. Its functional parent is 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid. It is a conjugate acid of 2-hydroxy-7-methoxy-5-methyl-1-naphthoyl-CoA(4-). It is also related to or classified as acyl-CoA .
The molecule <smiles>OC(=O)c1cccc2Nc3ccccc3Nc12</smiles> is A member of the class of phenazines that is 5,10-dihydrophenazine substituted at position 1 by a carboxy group. It has the role of bacterial metabolite. It is a conjugate acid of 5,10-dihydrophenazine-1-carboxylate. It is also related to or classified as aromatic carboxylic acid, phenazines.
The molecule <smiles>CCCCCCCCCCCCCCCC\C=C/OC[C@H](COP(O)(=O)OC[C@H](N)C(O)=O)OC(=O)CCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1-alkyl-2-acyl-sn-glycero-3-phosphserine in which the alkyl and acyl groups are specified as (1Z)-octadecenyl and arachidonoyl respectively. Its functional parent is arachidonic acid. It is a conjugate acid of 1-(1Z-octadecenyl)-2-arachidonoyl-sn-glycero-3-phosphoserine(1-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoserine .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCC(O)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphocholine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and glutaryl respectively. Its functional parent is glutaric acid. It is a conjugate acid of 1-hexadecyl-2-glutaryl-sn-glycero-3-phosphocholine(1-). It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine .
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(O)=O)OC(C)=O</smiles> is A 1-alkyl-2-acyl-sn-glycerol 3-phosphate in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. Its functional parent is acetic acid. It is a conjugate acid of 1-palmityl-2-acetyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-alkyl-2-acyl-sn-glycerol 3-phosphate .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOC[C@@H](O)COP(O)(O)=O</smiles> is A 1-alkyl-sn-glycerol 3-phosphate in which the alkyl group is specified as oleyl. Its functional parent is (9Z)-octadecen-1-ol. It is a conjugate acid of 1-oleyl-sn-glycero-3-phosphate(2-). It is also related to or classified as 1-alkyl-sn-glycerol 3-phosphate .
The molecule <smiles>C[C@H](CCCC(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)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C</smiles> is A cholestenoyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of Delta(4)-dafachronic acid. Its functional parent is Delta(4)-dafachronic acid. It is a conjugate acid of Delta(4)-dafachronoyl-CoA(4-). It is also related to or classified as steroidal acyl-CoA.
The molecule <smiles>OC1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1OP(O)(O)=O</smiles> is A ribose bisphosphate that consists of D-ribose having two monophosphate groups at the 2- and 5-positions. Its functional parent is D-ribose. It is a conjugate acid of D-ribofuranose-2,5-bisphosphate(4-). It is also related to or classified as ribose bisphosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@@H](O)COP(O)(=O)OCCN</smiles> is A 1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl group at C-1 is specified as hexadecyl. It is also related to or classified as 1-alkyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CC[C@@]1(O)C[C@H](O[C@H]2C[C@@H]([C@H](O[C@H]3C[C@H](O)[C@H](O[C@H]4C[C@H](O)[C@H](O)[C@H](C)O4)[C@H](C)O3)[C@H](C)O2)N(C)C)c2c(O)c3C(=O)c4c(O)cccc4C(=O)c3cc2[C@H]1C(=O)OC</smiles> is an anthracycline that is aklavinone having a 2-deoxy-L-fucosyl-(1->4)-2-deoxy-L-fucosyl-(1->4)-L-rhodosaminyl moiety attached at position 4. It has the role of metabolite. Its functional parent is aklavinone. It is also related to or classified as methyl ester .  It is also related to or classified as phenols .  It is also related to or classified as anthracycline .  It is also related to or classified as polyketide . It is also related to or classified as p-quinones, aminoglycoside, trisaccharide derivative.
The molecule <smiles>C[C@H]([NH3+])CO</smiles> is an ammonium ion resulting from the protonation of the amino group of (S)-2-aminopropan-1-ol. The major species at pH 7.3 according to Marvin ver. 6.2.0. It is a conjugate acid of (S)-2-aminopropan-1-ol. It is also related to or classified as 2-aminopropan-1-ol(1+) . It is also related to or classified as primary ammonium ion .
The molecule <smiles>C[C@H](CSC(=O)c1ccccc1)C(=O)N1C[C@H](C[C@H]1C([O-])=O)Sc1ccccc1</smiles> is A monocarboxylic acid anion that is the conjugate base of zofenopril, obtained by deprotonation of the carboxy group. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>[O-]C(=O)c1ccc2nc(oc2c1)-c1cc(Cl)cc(Cl)c1</smiles> is A monocarboxylic acid anion that is the conjugate base of tafamidis, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>COC1=C(C)C(=O)c2c(O)c(c(O)cc2C1=O)C(C)(CCC=C(C)C)C=C</smiles> is A hydroxy-1,4-naphthoquinone that is 2-O-methylflaviolin in which the hydrogens at positions 3 and 6 are replaced by methyl and linalyl groups respectively. It has the role of bacterial metabolite. Its functional parent is flaviolin. It is a conjugate acid of 6-linalyl-2-O,3-dimethylflaviolin-7-olate.  It is also related to or classified as phenols . It is also related to or classified as enol ether . It is also related to or classified as hydroxy-1,4-naphthoquinone, olefinic compound.
The molecule <smiles>COC1=C(C)C(=O)c2c(O)cc(O)cc2C1=O</smiles> is A member of the class of naphthoquinones that is 2-O-methylflaviolin in which the hydrogen at position 3 is  replaced by a methyl group. It has the role of bacterial metabolite. Its functional parent is flaviolin. It is a conjugate acid of 2-O,3-dimethylflaviolin-7-olate.  It is also related to or classified as phenols . It is also related to or classified as enol ether . It is also related to or classified as hydroxy-1,4-naphthoquinone.
The molecule <smiles>C[C@@H]1O[C@H](O[C@@H]2[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]2c2c(O)cc(O)c3c2oc(cc3=O)-c2ccc(O)cc2)[C@H](O)[C@H](O)[C@H]1O</smiles> is A trihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety. It has the role of plant metabolite. Its functional parent is vitexin. It is a conjugate acid of vitexin 2''-O-beta-L-rhamnoside(1-). It is also related to or classified as C-glycosyl compound, trihydroxyflavone, disaccharide derivative.
The molecule <smiles>CCCCCCCCCCCCCCCCOC[C@H](COP(O)(=O)OCCN)OC(C)=O</smiles> is A 2-acyl-1-alkyl-sn-glycero-3-phosphoethanolamine in which the alkyl and the acyl groups at positions 1 and 2 are specified as hexadecyl and acetyl respectively. Its functional parent is acetic acid. It is also related to or classified as 1-alkyl-2-acyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>COc1cc(C(O)=O)c2cccc(C)c2c1</smiles> is A naphthoic acid that is 1-naphthoic acid carrying additional methoxy and methyl substituents at positions 3 and 5 respectively. It has the role of bacterial metabolite. It is a conjugate acid of 3-methoxy-5-methyl-1-naphthoate. It is also related to or classified as naphthoic acid, aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCCC[C@@H](O)[C@H](COP(O)(=O)OCCN)NC(=O)CCCCCCCCCCCCCCC</smiles> is an N-acylsphinganine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. Its functional parent is hexadecanoic acid. It is also related to or classified as N-acylsphinganine-1-phosphoethanolamine .
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)N[C@@H](COP(O)(=O)OCCN)[C@H](O)[C@H](O)CCCCCCCCCCCCCC</smiles> is an N-acylphytosphingosine-1-phosphoethanolamine in which the N-acyl group is specified as hexadecanoyl. Its functional parent is hexadecanoic acid. Its functional parent is phytosphingosine. It is also related to or classified as N-acylphytosphingosine-1-phosphoethanolamine .
The molecule <smiles>C[C@@H](O)CCCCCCCCCC(O)=O</smiles> is an 11-hydroxylauric acid that has R configuration. It is a conjugate acid of (R)-11-hydroxylaurate(1-). It is also related to or classified as 11-hydroxylauric acid .
The molecule <smiles>OCCCCCCC\C=C\C(O)=O</smiles> is an omega-hydroxy amino acid that is 2-decenoic acid in which one of the hydrogens attached to the terminal carbon is replaced by a hydroxy group and in which the C=C double bond has E configuration. It is a component of royal jelly. It has the role of geroprotector. It has the role of animal metabolite.  It is also related to or classified as omega-hydroxy-medium-chain fatty acid . It is also related to or classified as hydroxy monounsaturated fatty acid, straight-chain fatty acid, alpha,beta-unsaturated monocarboxylic acid.
The molecule <smiles>COc1cc(O)c2c(oc(cc2=O)-c2ccc(O)cc2)c1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O</smiles> is A dihydroxyflavone that is vitexin having a beta-L-rhamnosyl residue attached at the 2''-position of the glucitol moiety and a methyl group attached at the O-7 position of the chromene. It has the role of plant metabolite. Its functional parent is vitexin. It is a conjugate acid of 7-O-methylvitexin 2''-O-beta-L-rhamnoside(1-).  It is also related to or classified as monomethoxyflavone . It is also related to or classified as C-glycosyl compound, dihydroxyflavone, disaccharide derivative.
The molecule <smiles>C[C@H](O)[C@H](O)C[C@@H](O)C=O</smiles> is an aldehyde that is the acyclic form of ascarylose. It is also related to or classified as aldehyde . It is also related to or classified as ascarylose.
The molecule <smiles>C[C@H](CCC(O)=O)[C@H]1CC[C@H]2[C@H]3[C@H](CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@H]1CC3=O</smiles> is A monohydroxy-5beta-cholanic acid that is (5beta)-cholan-24-oic acid substituted by beta-hydroxy and oxo groups at positions 3 and 7 respectively. It is a conjugate acid of 3beta-hydroxy-7-oxo-5beta-cholan-24-oate. It is also related to or classified as oxo-5beta-cholanic acid, monohydroxy-5beta-cholanic acid.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/CCCC\C=C/CCCC(=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 (5Z,11Z,14Z,17Z)-icosatetraenoic acid. It is a conjugate acid of (5Z,11Z,14Z,17Z)-icosatetraenoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>CC(C)(OO)c1ccccc1</smiles> is A peroxol that is cumene in which the alpha-hydrogen is replaced by a hydroperoxy group. It has the role of Mycoplasma genitalium metabolite. It has the role of oxidising agent. It has the role of environmental contaminant. It is also related to or classified as peroxol .
The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (8Z,11Z)-eicosadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) . It is also related to or classified as (11Z)-Delta(11)-fatty acyl-CoA(4-) .
The molecule <smiles>CCCCCCCC\C=C/C\C=C/CCCCCCC(=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 (8Z,11Z)-icosadienoic acid. It is a conjugate acid of (8Z,11Z)-icosadienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>[Na+].[Na+].[O-][Cr]([O-])(=O)=O</smiles> is an inorganic sodium salt consisting of sodium and chromate ions in a 2:1 ratio. It has the role of diagnostic agent. It has the role of carcinogenic agent. It has the role of oxidising agent. It has the role of poison. It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CCCCC\C=C/C\C=C/CCCC\C=C/CCCC(=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 (5Z,11Z,14Z)-icosatrienoic acid. It is a conjugate acid of (5Z,11Z,14Z)-icosatrienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>O=C1C=C(Nc2ccccc2)C(=O)c2cccnc12</smiles> is A quinolone that is quinoline-5,8-dione in which the hydrogen at position 6 is replaced by an anilino group. It has the role of antineoplastic agent. It has the role of EC 4.6.1.2 (guanylate cyclase) inhibitor.   It is also related to or classified as aminoquinoline . It is also related to or classified as quinolone, p-quinones, aromatic amine.
The molecule <smiles>Oc1ccc(\C=C\c2ccc(\C=C\c3ccc(O)cc3)c(Br)c2)cc1</smiles> is an organobromine compound that is bromobenzene in which the hydrogens at positions 2 and 5 are replaced by 4-hydroxystyryl groups. It has the role of fluorescent dye.  It is also related to or classified as organobromine compound . It is also related to or classified as polyphenol.
The molecule <smiles>CCCC\C=C/C\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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-heptadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CC\C=C/C\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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-pentadecadienoyl; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCc1ccc(Cc2nccc3ccccc23)cc1</smiles> is A member of the class of isoquinolines that is 1-benzylisoquinoline carrying an additional butyl substituent at position 4 on the phenyl ring. It is also related to or classified as isoquinolines.
The molecule <smiles>CC\C=C/C\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (9Z,12Z)-pentadecadienoic acid. It is a conjugate acid of (9Z,12Z)-pentadecadienoyl-CoA(4-). It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as unsaturated fatty acyl-CoA.
The molecule <smiles>C\C=C/C\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 A polyunsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of (9Z,12Z)-tetradecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as polyunsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
The molecule <smiles>Nc1nc(NO)c2nc[nH]c2n1</smiles> is A 2,6-diaminopurine that is the N(6)-hydroxy derivative of 2,6-diamino-3H-purine. It has the role of mutagen. It has the role of teratogenic agent. Its functional parent is adenine. It is also related to or classified as hydroxylamines, 2,6-diaminopurines, nucleobase analogue.
The molecule <smiles>C[C@@]1([C@@H]2CC[C@@H](O2)[C@@]1(C)C(O)=O)C(O)=O</smiles> is A monoterpenoid with an epoxy-bridged bicyclic dicarboxylic acid structure, which acts as an inhibitor of protein phosphatases 1 and 2A. It has the role of EC 3.1.3.16 (phosphoprotein phosphatase) inhibitor. It has the role of hepatotoxic agent. It has the role of apoptosis inducer. Its functional parent is cantharidin. It is also related to or classified as monoterpenoid, dicarboxylic acid, bridged compound, oxabicycloalkane.