mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>NCC[C@@H](O)C[C@H](N)C(O)=O</smiles> is A  4-hydrox-L-lysine that is L-lysine substituted at position 4 by a hydroxy group (the 4R-threo-stereoisomer). It is also related to or classified as 4-hydroxy-L-lysine .
The molecule <smiles>CC(CCOP(O)(O)=O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A dolichyl phosphate in which the dolichyl moiety contains six prenyl units. It is also related to or classified as dolichyl 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(2-) obtained by deprotonation of the phosphate OH groups of 1-O-(9Z,12Z,15Z)-octadecatrienylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-) .
The molecule <smiles>NCC[C@H](O)[C@H](N)C(O)=O</smiles> is an L-ornithine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is also related to or classified as L-ornithine derivative, non-proteinogenic alpha-amino acid.
The molecule <smiles>NCCC[C@H](O)[C@H](N)C(O)=O</smiles> is A L-lysine derivative that is L-lysine substituted at position 3 by a hydroxy group (the 3S-erythro-stereoisomer). It is also related to or classified as L-lysine derivative, non-proteinogenic L-alpha-amino acid.
The molecule <smiles>CCCCCCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCOP(O)(=O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of alpha-D-mannose having a (4S,8S,12S,16S,20S)-4,8,12,16,20-pentamethylheptacosyl)phosphate group at position 1. It is also related to or classified as mannose phosphate.
The molecule <smiles>CC(CCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O)CC\C=C(\C)CC\C=C(\C)CC\C=C(\C)CC\C=C(/C)CC\C=C(/C)CCC=C(C)C</smiles> is A dolichyl D-mannosyl phosphate in which the dolichyl moiety contains six prenyl units and the mannosyl group has beta anomeric configuration. It is also related to or classified as dolichyl D-mannosyl phosphate.
The molecule <smiles>CCCCCCCCCCCCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-octadecylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-) .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax notoginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding alpha-L-arabinofuranosyl-beta-D-glucopyranoside. It has the role of antineoplastic agent. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. Its functional parent is (20S)-protopanaxadiol. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, disaccharide derivative, ginsenoside.
The molecule <smiles>COc1ccccc1OCC(O)COC(N)=O</smiles> is A carbamate ester that is glycerol in which one of the primary alcohol groups has been converted to its 2-methoxyphenyl ether while the other has been converted to the corresponding carbamate ester.   It is also related to or classified as secondary alcohol . It is also related to or classified as carbamate ester, aromatic ether.
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(2-) obtained by deprotonation of the phosphate OH groups of 1-arachidonoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-) .
The molecule <smiles>CCCCC\C=C/C\C=C/CCCCCCCC(=O)OCC(=O)COP([O-])([O-])=O</smiles> is A 1-acylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-linoleoylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-acylglycerone 3-phosphate(2-) .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC[C@H](C)CCCOP(O)(=O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A mannose phosphate consisting of beta-D-mannose having a (4S)-4-methylheptacosyl)phosphate group at position 1. Synthetic analogue of beta-D-mannosyl C32-phosphomycoketide. It is also related to or classified as mannose phosphate.
The molecule <smiles>CCCCCCCCCCCCCCC=C</smiles> is an unbranched sixteen-carbon alkene with one double bond between C-1 and C-2. It is also related to or classified as alkene .
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCCOCC(=O)COP([O-])([O-])=O</smiles> is A 1-alkylglycerone 3-phosphate(2-) obtained by deprotonation of the phosphate OH groups of 1-oleylglycerone 3-phosphate; major species at pH 7.3. It is also related to or classified as 1-alkylglycerone 3-phosphate(2-) .
The molecule <smiles>CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O)C(C)(C)[C@@H]3CC[C@@]21C</smiles> is A ginsenoside found in Panax ginseng that is dammarane which is substituted by hydroxy groups at the 3beta, 12beta and 20 pro-S positions and in which the hydroxy group at position 20 has been converted to the corresponding beta-D-xylopyranosyl-beta-D-glucopyranoside. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is (20S)-protopanaxadiol. It is also related to or classified as 3beta-hydroxy-4,4-dimethylsteroid . It is also related to or classified as beta-D-glucoside . It is also related to or classified as tetracyclic triterpenoid, disaccharide derivative, ginsenoside.
The molecule <smiles>CCCCCCC(CCCC)c1ccccc1</smiles> is an alkylbenzene comprising undecane substituted at position 5 by a phenyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>CCC=CC=CC=C</smiles> is an unbranched eight-carbon alkatriene with the three double bonds located at positions 1, 3 and 5. It is also related to or classified as alkatriene .
The molecule <smiles>CCCCCC(C)CCCC(C)CC(C)CC(C)C</smiles> is A branched alkane that is pentadecane carrying four methyl groups at at positions 2, 4, 6 and 10. It is also related to or classified as long-chain alkane .
The molecule <smiles>CC(CC(C)(C)C)CC(C)(C)C</smiles> is A branched alkane that is heptane carrying two methyl groups each at positions 2 and 6, and one methyl group at position 4. It is also related to or classified as alkane .
The molecule <smiles>CCC(O)CC</smiles> is A secondary alcohol that is pentane substituted by a hydroxy group at position 3. It is produced by plants and is a component of emitted insect sex pheromones. It has the role of pheromone. It has the role of biomarker. It has the role of fuel additive. It has the role of plant metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as pentanol.
The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@]3(CC[C@H](C)[C@H](C[C@@H](C)O)O3)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@@H](C)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H74O10 that is oligomycin A in which the hydroxy group that is alpha- to a macrolide keto group has been replaced by a hydrogen. It is an inhibitor of the mitochondrial F1F0 ATP synthase. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor. It is also related to or classified as oligomycin .  It is also related to or classified as diketone . It is also related to or classified as tetrol.
The molecule <smiles>CC(C)C(C)O</smiles> is A secondary alcohol that is 2-butanol carrying an additional methyl substituent at position 3. It has the role of polar solvent. It has the role of plant metabolite. It is also related to or classified as secondary alcohol .
The molecule <smiles>CCCCCCCC(CCCC)c1ccccc1</smiles> is an alkylbenzene comprising dodecane substituted at position 5 by a phenyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>CCCCCC(CCCCC)c1ccccc1</smiles> is an alkylbenzene comprising undecane substituted at position 6 by a phenyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>CCCCCCCCCCCCC=C</smiles> is an unbranched fourteen-carbon alkene with one double bond between C-1 and C-2. It is also related to or classified as alkene .
The molecule <smiles>CCC(C)C(C)O</smiles> is A secondary alcohol that is 3-methylpentane substituted at position 2 by a hydroxy group. It has the role of biomarker. It has the role of plant metabolite. It has the role of human xenobiotic metabolite. It is also related to or classified as secondary alcohol .
The molecule <smiles>CC[C@@H]1CC[C@@H]2O[C@@]3(O[C@@H](C[C@@H](C)O)[C@@H](C)CC3=O)[C@@H](C)[C@H](OC(=O)\C=C\[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@](C)(O)[C@@H](O)[C@H](C)C\C=C\C=C\1)[C@@H]2C</smiles> is an oligomycin with formula C45H72O12 that is oligomycin A in which the spirocyclic ring bearing the 2-hydroxypropyl substituent has been substituted by an oxo group at the carbon which is directly attached to the spirocentre. It is a nonselective inhibitor of the mitochondrial F1F0 ATP synthase. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor.  It is also related to or classified as oligomycin . It is also related to or classified as pentol . It is also related to or classified as triketone.
The molecule <smiles>[C@@H]1([C@H](CC[C@]2(O1)C[C@@H]3OC(C=C[C@H](C)[C@@H](O)[C@H](C)C(=O)[C@H](C)[C@@H](O)[C@H](C)C([C@@]([C@@H](O)[C@H](C)CC=CC=C[C@@H](CC[C@@H]([C@H]3C)O2)CC)(O)C)=O)=O)C)C[C@H](O)C</smiles> is an oligomycin with formula C44H72O11 that is oligomycin A in which the methyl substituent adjacent to the spirocyclic centre has been replaced by a hydrogen. It has the role of nematicide. It has the role of antineoplastic agent. It has the role of EC 3.6.3.14 (H(+)-transporting two-sector ATPase) inhibitor.  It is also related to or classified as oligomycin . It is also related to or classified as pentol . It is also related to or classified as triketone, antibiotic antifungal agent.
The molecule <smiles>O=c1n([se]c2ccccc12)-c1ccccc1</smiles> is A benzoselenazole that is 1,2-benzoselenazol-3-one carrying an additional phenyl substituent at position 2. Acts as a mimic of glutathione peroxidase. It has the role of EC 3.4.22.69 (SARS coronavirus main proteinase) inhibitor. It has the role of anticoronaviral agent. It has the role of ferroptosis inhibitor. It has the role of EC 3.1.3.25 (inositol-phosphate phosphatase) inhibitor. It has the role of antioxidant. It has the role of antibacterial agent. It has the role of anti-inflammatory drug. It has the role of antineoplastic agent. It has the role of antifungal agent. It has the role of radical scavenger. It has the role of genotoxin. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It has the role of hepatoprotective agent. It has the role of neuroprotective agent. It has the role of EC 1.13.11.34 (arachidonate 5-lipoxygenase) inhibitor. It has the role of EC 1.13.11.33 (arachidonate 15-lipoxygenase) inhibitor. It has the role of apoptosis inducer. It has the role of EC 1.8.1.12 (trypanothione-disulfide reductase) inhibitor. It has the role of enzyme mimic. It has the role of EC 1.3.1.8 [acyl-CoA dehydrogenase (NADP(+))] inhibitor. It has the role of EC 2.5.1.7 (UDP-N-acetylglucosamine 1-carboxyvinyltransferase) inhibitor. It has the role of EC 3.5.4.1 (cytosine deaminase) inhibitor. It has the role of EC 5.1.3.2 (UDP-glucose 4-epimerase) inhibitor. It is also related to or classified as benzoselenazole.
The molecule <smiles>CCCCCCC(CCCCC)c1ccccc1</smiles> is an alkylbenzene comprising dodecane substituted at position 6 by a phenyl group. It is also related to or classified as alkylbenzene .
The molecule <smiles>CCC\C=C/C\C=C/CCCCCCCC(O)=O</smiles> is A hexadecadienoic acid in which the two double bonds are located at positions 9 and 12 (the 9Z,12Z-isomer). It has the role of plant metabolite. It is a conjugate acid of (9Z,12Z)-hexadecadienoate. It is also related to or classified as hexadecadienoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/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 an unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. Its functional parent is (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoic acid. It is a conjugate acid of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
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 an acyl-CoA(4-) species arising from deprotonation of the phosphate and diphosphate OH groups of undecanoyl-CoA; major species at pH 7.3. It is also related to or classified as saturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\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,14Z,17Z,20Z)-hexacosapentaenoic acid. Its functional parent is (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoic acid. It is a conjugate acid of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoyl-CoA(4-). It is also related to or classified as unsaturated fatty acyl-CoA, very long-chain 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 monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-undecenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as medium-chain fatty acyl-CoA(4-) .
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is octacosanoic acid having five double bonds located at positions 10, 13, 16, 19 and 22 (the 10Z,13Z,16Z,19Z,22Z-isomer). It is a conjugate acid of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoate. It is also related to or classified as omega-6 fatty acid, octacosapentaenoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is hexacosanoic acid containing five double bonds located at positions 8, 11, 14, 17 and 20 (the 8Z,11Z,14Z,17Z,20Z-isomer). It is a conjugate acid of (8Z,11Z,14Z,17Z,20Z)-hexacosapentaenoate. It is also related to or classified as omega-6 fatty acid, hexacosapentaenoic acid.
The molecule <smiles>CCCCC\C=C/C\C=C/C\C=C/C\C=C/C\C=C/CCCCCCCCCCC(O)=O</smiles> is A very long-chain omega-6 fatty acid that is triacontanoic acid having five double bonds located at positions 12, 15, 18, 21 and 24 (the 12Z,15Z,18Z,21Z,24Z-isomer). It is a conjugate acid of (12Z,15Z,18Z,21Z,24Z)-triacontapentaenoate. It is also related to or classified as omega-6 fatty acid, triacontapentaenoic acid.
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,9E)-octadecenoyl coenzyme A; 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>CCCCC\C=C/C\C=C/C\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 unsaturated fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. Its functional parent is (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoic acid. It is a conjugate acid of (10Z,13Z,16Z,19Z,22Z)-octacosapentaenoyl-CoA(4-). It is also related to or classified as ultra-long-chain fatty acyl-CoA, unsaturated fatty acyl-CoA.
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 acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-heptadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
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(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-9-octadecenoyl-CoA; major species at p 7.3. It is also related to or classified as octadecenoyl-CoA(4-) .
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 A monounsaturated fatty acyl-CoA(4-) arising from deprotonation of the phosphate and diphosphate functions of trans-2-pentadecenoyl-CoA; major species at pH 7.3. It is also related to or classified as monounsaturated fatty acyl-CoA(4-) . It is also related to or classified as long-chain fatty acyl-CoA(4-) .
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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is also related to or classified as octadecatrienoyl-CoA(4-) . It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,4Z,7Z,10Z,13Z,16Z,19Z)-docosaheptaenoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) .
The molecule <smiles>CC(Oc1cc(cnc1N)-c1cnn(c1)C1CCNCC1)c1c(Cl)ccc(F)c1Cl</smiles> is A racemate comprising equimolar amounts of (R)- and (S)-crizotinib. The active (R)-enantiomer acts as a kinase inhibitor and is used for the treatment of patients with locally advanced or metastatic non-small cell lung cancer. It has the role of antineoplastic agent. It has the role of biomarker. It has the role of EC 2.7.10.1 (receptor protein-tyrosine kinase) inhibitor. It is also related to or classified as racemate.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@H](O)COC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2,2'-dilyso cardiolipin in which both of the phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of 1,1'-dioleyl 2,2'-dilysocardiolipin(2-). It is also related to or classified as 2,2'-dilysocardiolipin .
The molecule <smiles>Brc1cc2Oc3cc(Br)c(Br)cc3Oc2cc1Br</smiles> is an organobromine compound that is dibenzodioxine carrying four bromo substituents at positions 2, 3, 7 and 8.  It is also related to or classified as organobromine compound . It is also related to or classified as dibenzodioxine.
The molecule <smiles>CCCCCCCC\C=C/CCCCCCCC(=O)OC[C@@H](O)COP(O)(=O)OCC(O)COP(O)(=O)OC[C@@H](COC(=O)CCCCCCC\C=C/CCCCCCCC)OC(=O)CCCCCCC\C=C/CCCCCCCC</smiles> is A 2-monolysocardiolipin in which all three phosphatidyl acyl groups are specified as oleoyl. Its functional parent is oleic acid. It is a conjugate acid of trioleoyl 2-monolysocardiolipin(2-). It is also related to or classified as 2-monolysocardiolipin .
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(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z)-hexadecadienoyl-CoA; major species at pH 7.3. It is also related to or classified as 2,3-trans-enoyl CoA(4-) . 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>COc1ccc2nc3[nH]nc(C)c3c(NCCOCCO)c2c1</smiles> is A pyrazoloquinoline that is 6-methoxy-3-methyl-1H-pyrazolo[3,4-b]quinoline bearing an additional 2-[(2-hydroxyethoxy)ethyl]amino substituent at position 4. It has the role of antineoplastic agent. It is also related to or classified as primary alcohol . It is also related to or classified as aromatic amine, aromatic ether, secondary amino compound, pyrazoloquinoline.
The molecule <smiles>[NH3+][C@H]1[C@@H]2CN(C[C@H]12)c1nc2n(cc(C(O)=O)c(=O)c2cc1F)-c1ccc(F)cc1F</smiles> is an organic cation that is the conjugate acid of trovafloxacin, obtained by protonation of the primary amino group. It is a conjugate acid of trovafloxacin. It is also related to or classified as organic cation, ammonium ion derivative.
The molecule <smiles>Cl[Zr](Cl)(Cl)Cl</smiles> is A zirconium coordination entity comprising four chlorine atoms bound to a central zirconium atom. It has the role of catalyst. It is also related to or classified as inorganic chloride, zirconium coordination entity.
The molecule <smiles>CCCCCCCCCCCCC[C@H](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 (2S)-2-methylacyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (2S)-2-methylpentadecanoic acid. It is a conjugate acid of (2S)-2-methylpentadecanoyl-CoA(4-). It is also related to or classified as (2S)-2-methylacyl-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>Cl.CN1[C@H]2CC[C@@H]1C[C@@H](C2)OC(=O)c1c[nH]c2ccccc12</smiles> is A hydrochloride obtained by combining equimolar amounts of tropisetron and hydrogen chloride. It has the role of trypanocidal drug. It has the role of nicotinic acetylcholine receptor agonist. It has the role of serotonergic antagonist. It has the role of immunomodulator. It has the role of antiemetic. It has the role of neuroprotective agent. It has the role of anti-inflammatory agent. It has the role of apoptosis inhibitor. It is also related to or classified as hydrochloride.
The molecule <smiles>CS(O)(=O)=O.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 methanesulfonate (mesylate) salt prepared from equimolar amounts of trovafloxacin and methanesulfonic acid. 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 methanesulfonate salt.