mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/CCCCCCCCC(=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 (10Z,13Z,16Z)-docosatrienoyl-CoA. 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>NC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(O)=O)[C@@H](O)[C@H]1O</smiles> is A nicotinamide mononucleotide that is obtained by addition of hydride to position 4 on the pyridine ring of NMN(+). It has the role of metabolite. Its functional parent is NMN(+). It is a conjugate acid of NMNH(2-). It is also related to or classified as nicotinamide mononucleotide.
The molecule <smiles>CC1=C(O)C(=O)CO1</smiles> is A member of the class of furans that is 5-methyl-2,3-dihydrofuran with a hydroxy group at position 4 and a keto group at position 3. It has the role of metabolite. Its functional parent is 5-methyl-2,3-dihydrofuran.  It is also related to or classified as enol . It is also related to or classified as furans, cyclic ketone.
The molecule <smiles>CC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. Its functional parent is (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoic acid. It is a conjugate acid of (21Z,24Z,27Z,30Z,33Z)-hexatriacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is nonanoyl. It has the role of metabolite. Its functional parent is glycine. Its functional parent is nonanoic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>CCCCCCCCCCCCC\C=C\[C@@H](O)[C@H](CO)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is an N-tetracosenoylsphingosine in which the double bond in the ceramide acyl group is located at position 15 (the Z-geoisomer. It has the role of mouse metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as N-tetracosenoylsphingosine . It is also related to or classified as Cer(d42:2) .
The molecule <smiles>CCCCCCCCCCCCC[C@@H](O)CC(=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 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxypalmitic acid. Its functional parent is (R)-3-hydroxypalmitic acid. It is a conjugate acid of (R)-3-hydroxypalmitoyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>CCCCCCCCC[C@@H](O)CC(=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 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxydodecanoic acid. Its functional parent is (R)-3-hydroxylauric acid. It is a conjugate acid of (R)-3-hydroxylauroyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>Oc1c(I)cc(Cl)c2cccnc12</smiles> is A monohydroxyquinoline that is quinolin-8-ol in which the hydrogens at positions 5 and 7 are replaced by chlorine and iodine, respectively. It has antibacterial and atifungal properties, and is used in creams for the treatment of skin infections. It has also been investigated as a chelator of copper and zinc ions for the possible treatment of Alzheimer's disease. It has the role of copper chelator. It has the role of antimicrobial agent. It has the role of antibacterial agent. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of antiprotozoal drug. It has the role of chelator. It is also related to or classified as organochlorine compound . It is also related to or classified as organoiodine compound . It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>CCCCCCCCCCCCC(=O)NCC(O)=O</smiles> is an N-acylglycine with an acyl group that is tridecanoyl. It has the role of metabolite. Its functional parent is glycine. Its functional parent is tridecanoic acid. It is also related to or classified as N-acylglycine . It is also related to or classified as fatty amide.
The molecule <smiles>O.CC(O)=O.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CO)NC(=O)[C@H](CC1=CNC2=C1C=CC=C2)NC(=O)[C@H](CC1=CNC=N1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O</smiles> is A hydrate that is the monohydrate form of nafarelin acetate. It has the role of anti-estrogen. It has the role of gonadotropin releasing hormone agonist. It is also related to or classified as hydrate.
The molecule <smiles>OC(=O)CNC(=O)CC=C</smiles> is an N-acylglycine with an acyl group that is but-3-enoyl. It has the role of metabolite. Its functional parent is glycine. Its functional parent is but-3-enoic acid. It is also related to or classified as N-acylglycine .
The molecule <smiles>CCCCCCCCCCC[C@@H](O)CC(=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 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxytetradecanoic acid. Its functional parent is (R)-3-hydroxytetradecanoic acid. It is a conjugate acid of (R)-3-hydroxytetradecanoyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as long-chain fatty acyl-CoA . It is also related to or classified as 11,12-saturated fatty acyl-CoA .
The molecule <smiles>NC(CCCCCCCCCCCCCCC)=O</smiles> is A fatty amide that is the carboxamide derived from palmitic acid. It has the role of metabolite. Its functional parent is hexadecanoic acid. It is also related to or classified as primary fatty amide .
The molecule <smiles>CCC[C@@H](O)CC(=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 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (R)-3-hydroxyhexanoic acid. Its functional parent is hexanoic acid. It is a conjugate acid of (R)-3-hydroxyhexanoyl-CoA(4-). It is also related to or classified as (R)-3-hydroxyacyl-CoA . It is also related to or classified as 3-hydroxy fatty acyl-CoA . It is also related to or classified as medium-chain fatty acyl-CoA.
The molecule <smiles>[H][C@@](COC(=O)CCCCCCC\C=C/CCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A phosphatidylcholine in which the acyl groups at C-1 and C-2 are (9Z)-hexadecenoyl and (13Z,16Z)-docosadienoyl respectively. It is also related to or classified as phosphatidylcholine 38:3 .
The molecule <smiles>[H][C@@](COCCCCCCCCCCCCCCCCCC)(COP([O-])(=O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC</smiles> is A phosphatidylcholine O-38:0 in which the alkyl and acyl groups (located at positions 1 and 2 respectively) are octadecyl and icosanoyl. Its functional parent is icosanoic acid. It is also related to or classified as 2-acyl-1-alkyl-sn-glycero-3-phosphocholine . It is also related to or classified as phosphatidylcholine O-38:0 .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=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 (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. Its functional parent is (11Z,14Z,17Z,20Z)-hexacosatetraenoic acid. It is a conjugate acid of (11Z,14Z,17Z,20Z)-hexacosatetraenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain fatty acyl-CoA.
The molecule <smiles>CCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(O)(=O)OCCN)OC(=O)CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as octadecanoyl and (7Z,10Z,13Z,16Z)-docosatetraenoyl respectively. It has the role of mouse metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=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 (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. Its functional parent is (13Z,16Z,19Z,22Z)-octacosatetraenoic acid. It is a conjugate acid of (13Z,16Z,19Z,22Z)-octacosatetraenoyl-CoA(4-).   It is also related to or classified as 11,12-saturated fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>[H][C@@](COC(=O)CCCC\C=C/C\C=C/C\C=C/C\C=C/CC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (6Z,9Z,12Z,15Z)-octadecatetraenoyl and (15Z)-tetracosenoyl respectively. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>[H][C@@](COC(=O)CCCCCCCCC\C=C/CCCCCC)(COP(O)(=O)OCCN)OC(=O)CCCCCCCCCCC\C=C/C\C=C/CCCCC</smiles> is A 1,2-diacyl-sn-glycero-3-phosphoethanolamine in which the 1- and 2-acyl groups are specified as (11Z)-octadecenoyl and (13Z,16Z)-docosadienoyl respectively. It has the role of metabolite. It is also related to or classified as 1,2-diacyl-sn-glycero-3-phosphoethanolamine .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCC(=O)CC(=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 (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoic acid. It is a conjugate acid of (13Z,16Z,19Z,22Z)-3-oxooctacosatetraenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>COC(=O)\C=C\C(=O)NCC(N)C(=O)N[C@@H](Cc1ccccc1)C(O)=O</smiles> is A dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-phenylalanine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-phenylalanine. Its functional parent is 3-aminoalanine. It is also related to or classified as methyl ester .  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCC(=O)CC(=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 (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoic acid. Its functional parent is (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of (15Z,18Z,21Z,24Z)-3-oxotriacontatetraenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>Cc1ccc2c(Cl)cc(Cl)c(O)c2n1</smiles> is A monohydroxyquinoline that is quinolin-8-ol which is substituted by a methyl group at position 2 and by chlorine at positions 5 and 7. An antifungal and antibacterial, it was formerly used for topical treatment of skin conditions and vaginal infections. It has the role of antiprotozoal drug. It has the role of antibacterial drug. It has the role of antiseptic drug. It is also related to or classified as organochlorine compound . It is also related to or classified as monohydroxyquinoline.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=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 (15Z,18Z,21Z,24Z)-triacontatetraenoic acid. It is a conjugate acid of (15Z,18Z,21Z,24Z)-triacontatetraenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>COC(=O)\C=C\C(=O)NCC(NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O</smiles> is A dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-tyrosine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-tyrosine. Its functional parent is 3-aminoalanine. It is also related to or classified as methyl ester .  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCC(=O)CC(=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 (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoic acid. It is a conjugate acid of (17Z,20Z,23Z,26Z)-3-oxodotriacontatetraenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=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 (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. Its functional parent is (17Z,20Z,23Z,26Z)-dotriacontatetraenoic acid. It is a conjugate acid of (17Z,20Z,23Z,26Z)-dotriacontatetraenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>COC(=O)\C=C\C(=O)NCC(N)C(=O)N[C@@H](C(C)C)C(O)=O</smiles> is A  dipeptide composed of 3-{[(2E)-4-methoxy-4-oxobut-2-enoyl]amino}alanine and L-valine joined by peptide linkages. It has the role of metabolite. Its functional parent is L-valine. Its functional parent is 3-aminoalanine. It is also related to or classified as methyl ester .  It is also related to or classified as dipeptide . It is also related to or classified as dicarboxylic acid monoester.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCC(=O)CC(=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 (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoic acid. It is a conjugate acid of (19Z,22Z,25Z,28Z)-3-oxotetratriacontatetraenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>NC(=O)c1ccc(N)nc1</smiles> is A  monocarboxylic acid amide resulting from the formal condensation of the carboxy group of 6-aminonicotinic acid with ammonia. An inhibitor of the NADP(+)-dependent enzyme, 6-phosphogluconate dehydrogenase, it interferes with glycolysis, resulting in ATP depletion and synergizes with DNA-crosslinking chemotherapy drugs, such as cisplatin, in killing cancer cells. It has the role of antimetabolite. It has the role of teratogenic agent. It has the role of EC 1.1.1.44 (NADP(+)-dependent decarboxylating phosphogluconate dehydrogenase) inhibitor. Its functional parent is 6-aminonicotinic acid. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as aminopyridine, primary amino compound.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=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 (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. Its functional parent is (19Z,22Z,25Z,28Z)-tetratriacontatetraenoic acid. It is a conjugate acid of (19Z,22Z,25Z,28Z)-tetratriacontatetraenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCC(=O)CC(=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 (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoic acid. Its functional parent is (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of (21Z,24Z,27Z,30Z)-3-oxohexatriacontatetraenoyl-CoA(4-).  It is also related to or classified as 3-oxo-fatty acyl-CoA . It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CN(C\C=C\c1ccccc1)Cc1cccc2ccccc12</smiles> is A tertiary amine in which the nitrogen is substituted by methyl, alpha-naphthylmethyl, and (1E)-cinnamyl groups. It is used (usually as its hydrochloride salt) for the treatment of fungal skin infections. 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 naphthalenes, allylamine antifungal drug.
The molecule <smiles>CC(=O)C1=CN(C=CC1)[C@@H]1O[C@H](COP(O)(=O)OP(O)(=O)OCC2OC([C@H](O)[C@@H]2O)n2cnc3c(N)ncnc23)[C@@H](O)[C@H]1O</smiles> is A dinucleotide that is NADH with the amide group om the nictotinamide ring replaced with an acetyl group. It has the role of metabolite. Its functional parent is NADH. It is also related to or classified as dinucleotide .
The molecule <smiles>OC(=O)C1CCC(=O)O1</smiles> is A gamma-lactone resulting from the formal intramolecular condensation of the alcoholic hydroxy group of 2-hydroxyglutaric acid with the carboxy group at position 5.  It is also related to or classified as gamma-lactone . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>CCC(=O)OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n1cnc2c(N)ncnc12</smiles> is A member of the class of  adenosines that is adenosine with the hydrogen on the 5'-hydroxy group replaced with a propanoyl group. Its functional parent is adenosine. It is also related to or classified as adenosines.
The molecule <smiles>Cl.CN(C\C=C\c1ccccc1)Cc1cccc2ccccc12</smiles> is Naftifine hydrochloride. It is also related to or classified as hydrochloride, allylamine antifungal drug.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCCCCCCCCCCC(=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 (21Z,24Z,27Z,30Z)-hexatriacontatetraenoic acid. It is a conjugate acid of (21Z,24Z,27Z,30Z)-hexatriacontatetraenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
The molecule <smiles>CC(C)C[C@H](N)C(=O)NCCC(O)=O</smiles> is A dipeptide formed from L-leucine and beta-alanine residues. It is also related to or classified as dipeptide .
The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sphingomyelin d18:1 in which the N-acyl group is specified as (13Z)-docosenoyl. It has the role of mouse metabolite. Its functional parent is erucic acid. It is also related to or classified as N-docosenoylsphingosine-1-phosphocholine .
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](CCC(O)=O)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-glutamic acid residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-histidine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@H](CC(C)C)C(O)=O</smiles> is A dipeptide formed from L-leucine and D-leucine residues. It is also related to or classified as dipeptide .
The molecule <smiles>C(CCCCCCCCCC)CC\C=C\[C@@H](O)[C@@H](NC(=O)CCCCCCCCCCCCCCCCCCCCC)COP(=O)([O-])OCC[N+](C)(C)C</smiles> is A sphingomyelin d18:1 in which the N-acyl group is specified as docosanoyl. It has the role of mouse metabolite. Its functional parent is docosanoic acid. It is also related to or classified as sphingomyelin d18:1 . It is also related to or classified as sphingomyelin 40:1 .
The molecule <smiles>CC(C)c1oc(=O)cc2c1[C@@H](O)[C@H]1OC(=O)[C@]3(C)[C@H]1[C@]2(C)[C@H]1O[C@H]1[C@@H]3O</smiles> is Nagilactone C. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>[H][C@@](O)(\C=C\CCCCCCCCCCCCC)[C@]([H])(COP([O-])(=O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCC\C=C/CCCCCCCC</smiles> is A sphingomyelin d18:1 in which the N-acyl group is specified as (15Z)-tetracosenoyl. It has the role of mouse metabolite. Its functional parent is (15Z)-tetracosenoic acid. It is also related to or classified as sphingomyelin 42:2 . It is also related to or classified as N-tetracosenoylsphingosine-1-phosphocholine . It is also related to or classified as sphingomyelin d18:1 .
The molecule <smiles>CC[C@H](C)[C@H](NC(=O)[C@@H](N)CC(C)C)C(O)=O</smiles> is A dipeptide formed from L-leucine and L-isoleucine residues. It has the role of metabolite. It is also related to or classified as dipeptide .
The molecule <smiles>CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(O)=O</smiles> is A tripeptide formed from three L-leucine residues. It has the role of metabolite. It is also related to or classified as tripeptide .
The molecule <smiles>OC[C@H]1O[C@@H](OCC(Cl)(Cl)Cl)[C@H](O)[C@@H](O)[C@@H]1O</smiles> is A beta-D-glucoside in which the anomeric substituent is specified as 2,2,2-trichloroethyl. It has the role of metabolite. It is also related to or classified as beta-D-glucoside . It is also related to or classified as organochlorine compound .
The molecule <smiles>O[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5O[C@@H]1[C@]2(CCN3CC1CCC1)c45</smiles> is nalbuphine. It has the role of opioid analgesic. It has the role of mu-opioid receptor antagonist. It is also related to or classified as organic heteropentacyclic compound.
The molecule <smiles>CC(C)C[C@H](N)C(=O)NCC(=O)NCC(O)=O</smiles> is A tripeptide composed of one L-leucine and two glycine residues joined in sequence. It has the role of metabolite. It is also related to or classified as tripeptide .