mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CC</smiles> is a phosphatidylcholine O-40:6 in which the alkyl and the acyl groups at positions 1 and 2 are octadecyl and (4Z,7Z,10Z,13Z,16Z,19Z)-docosahexaenoyl respectively. It is a phosphatidylcholine O-40:6 and a 2-acyl-1-alkyl-sn-glycero-3-phosphocholine. It derives from an all-cis-docosa-4,7,10,13,16,19-hexaenoic acid.
The molecule <smiles>C1=CC(=C(C=C1Cl)C(=O)O)[O-]</smiles> is conjugate base of 5-chlorosalicylic acid. It is a chlorobenzoate and a hydroxybenzoate. It is a conjugate base of a 5-chlorosalicylic acid.
The molecule <smiles>C1=CC=C(C=C1)[C@@H]2[C@H](N([C@H]2C#N)S(=O)(=O)C3=CC=C(C=C3)F)CO</smiles> is (2R,3S,4S)-1-(4-fluorophenyl)sulfonyl-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CCCCC/C=C\\CC(/C=C/C=C\\CCCCC(=O)O)OO</smiles> is a hydroperoxy fatty acid that is (6Z,8E,12Z)-octadecatrienoic acid in which the hydroperoxy group is located at position 10. It derives from a gamma-linolenic acid. It is a conjugate acid of a 10-HPO(6,8,12)TrE(1-).
The molecule <smiles>CCCC[C@@H](C)[C@H]([C@H](C[C@@H](C)C[C@@H](CCCC[C@H](C[C@@H](C(=O)C)O)O)O)O)O</smiles> is a pentol that is 12,16-dimethylicosan-2-one in which the five hydroxy substituents are located at positions 3, 5, 10, 14 and 15. It has a role as a bacterial xenobiotic metabolite. It is a pentol, a ketone and a secondary alcohol.
The molecule <smiles>COC(=O)C1CC2=CC=CC=C2CN1C(=O)CCl</smiles> is 2-(2-chloro-1-oxoethyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid methyl ester. It is also related to or classified as alpha-amino acid ester .
The molecule <smiles>O[Sb](=O)([O-])[O-]</smiles> is a divalent inorganic anion obtained by removal of two protons from antimonic acid. It is an antimony oxoanion and a divalent inorganic anion. It is a conjugate base of an antimonate(1-). It is a conjugate acid of an antimonate(3-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCCCCC[C@H](CC(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)(O)O)O)O</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 (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and an ultra-long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,12Z,15Z,18Z,21Z,24Z,27Z)-3-hydroxytriacontahexaenoyl-CoA(4-).
The molecule <smiles>CN1[C@@H]2CC[C@@H](O[C@H]2COC3=C(C1=O)C=C(C=C3)NC(=O)C4=NC=CN=C4)CC(=O)NCC5CCCCC5</smiles> is N-[(2R,4aR,12aR)-2-[2-(cyclohexylmethylamino)-2-oxoethyl]-5-methyl-6-oxo-2,3,4,4a,12,12a-hexahydropyrano[2,3-c][1,5]benzoxazocin-8-yl]-2-pyrazinecarboxamide. It is also related to or classified as secondary carboxamide . It is also related to or classified as tertiary carboxamide . It is also related to or classified as pyrazines.
The molecule <smiles>O[C@@H]1CO[C@H]([C@@H]1O)n1c(Cl)nc2cc(Cl)c(Cl)cc12</smiles> is d-Erythrofuranose in which the anomeric hydroxy group has been replaced by a 2,5,6-trichlorobenzimidazol-1-yl group (beta-anomer). It is also related to or classified as 1-erythrosylbenzimidazole.
The molecule <smiles>C1=CC=C2C(=C1)N=C(N2CC(=O)NNC3=C4C=C(C=CC4=NC3=O)Br)C(F)(F)F</smiles> is N'-(5-bromo-2-oxo-3-indolyl)-2-[2-(trifluoromethyl)-1-benzimidazolyl]acetohydrazide. Its functional parent is alpha-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>COC1=C(C=CC(=C1)/C=C/C(=O)O[C@@H]2C[C@](C[C@H]([C@@H]2O)O)(C(=O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O</smiles> is a quinic acid that is (-)-quinic acid acylated at positions 1 and 5 by caffeoyl and feruloyl groups respectively. It is a polyphenol and a quinic acid. It derives from a (-)-quinic acid, a trans-caffeic acid and a ferulic acid.
The molecule <smiles>[C@@]12([C@@H]([C@@H]([C@@]3([C@H]([C@]14[C@]([C@H]([C@@H]([C@@H]2OC(=O)C)O)OC(C(CCC5=NC=CC=C5C(OC[C@@]3(O4)C)=O)(C)O)=O)(O)C)OC(C)=O)[H])OC(C)=O)OC(=O)C)COC(C)=O</smiles> is A dihydroagarofuran sesquiterpenoid and pyridine alkaloid with formula C36H45NO18 originally isolated from Tripterygium wilfordii. It has the role of plant metabolite. It has the role of human xenobiotic metabolite.   It is also related to or classified as acetate ester . It is also related to or classified as pyridine alkaloid, organic heteropentacyclic compound, macrocyclic lactone, dihydroagarofuran sesquiterpenoid.
The molecule <smiles>CC/C=C\\C[C@@H](C(=O)/C=C/C=C/C=C\\C=C\\[C@H](C/C=C\\CCC(=O)O)O)O</smiles> is a member of the class of resolvins that is resolvin D2 in which the 16-hydroxy group has undergone formal oxidation to the corresponding ketone. It has a role as a human xenobiotic metabolite. It is a diol, an enone, an oxo fatty acid, a resolvin, a secondary allylic alcohol, a secondary alpha-hydroxy ketone and a hydroxy polyunsaturated fatty acid. It is a conjugate acid of a 16-oxoresolvin D2(1-).
The molecule <smiles>[C@H]1(O)C(O)O[C@H](COP(=O)([O-])[O-])[C@H](O)[C@@H]1O</smiles> is A D-glucopyranose 6-phosphate(2-) resulting from deprotonation of the phosphate OH groups of D-galactopyranose 6-phosphate; major species at pH 7.3. It is also related to or classified as D-hexopyranose 6-phosphate(2-) .
The molecule <smiles>O=C1N[C@H](C2=C(O)C(OC)=CC(=C2)C)C=3C1=C(OC)C=C(O)C3</smiles> is Entonalactam A. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>C1[C@H]([C@@H](C(=O)C[C@]1(C(=O)O)O)O)O</smiles> is a 4-oxo monocarboxylic acid derived from quinic acid by oxidation of the hydroxy group at position 3 to the corresponding keto group. It has a role as an Escherichia coli metabolite. It is a 4-hydroxy monocarboxylic acid, a 2-hydroxy monocarboxylic acid, a 4-oxo monocarboxylic acid, a 5-hydroxy monocarboxylic acid and a secondary alpha-hydroxy ketone. It derives from a (-)-quinic acid. It is a conjugate acid of a 3-dehydroquinate.
The molecule <smiles>OC(=O)Cc1ccc(Cl)cc1</smiles> is A monocarboxylic acid that is acetic acid in which one of the methyl hydrogens is substituted by a 4-chlorophenyl group. It has the role of xenobiotic metabolite. Its functional parent is acetic acid. It is a conjugate acid of 4-chlorophenylacetate. It is also related to or classified as monocarboxylic acid, monochlorobenzenes.
The molecule <smiles>C1=CC=C(C=C1)C(=O)/C=C/C2=CC=C(C=C2)Cl</smiles> is a member of the class of chalcones that is trans-chalcone substituted by a chloro group at position 4. It is a member of chalcones and a member of monochlorobenzenes. It derives from a trans-chalcone.
The molecule <smiles>COC(=O)CC1=CC(=O)N(N1)C2=CC=CC=C2</smiles> is 2-(3-oxo-2-phenyl-1H-pyrazol-5-yl)acetic acid methyl ester. It is also related to or classified as pyrazoles, ring assembly.
The molecule <smiles>CC1COC(=O)C2=CC3=C(C=C12)C(C(C3(C)C)C)(C)C</smiles> is an organic heterotricyclic compound that is 4,6,7,8-tetrahydrocyclopenta[g]isochromen-1(3H)-one substituted by methyl groups at positions 4, 6, 6, 7, 8 and 8 respectively. It is a metabolite of the synthetic musk galaxolide. It has a role as a marine xenobiotic metabolite. It is a member of isochromenes, an organic heterotricyclic compound and a delta-lactone.
The molecule <smiles>C=1(C(=C(C(=C(C1F)COC(C2C(C2/C=C\C(F)(F)F)(C)C)=O)F)F)COC)F</smiles> is A carboxylic ester resulting from the formal condensation of the carboxy group of 2,2-dimethyl-3-[(1Z)-3,3,3-trifluoroprop-1-en-1-yl]cyclopropanecarboxylic acid with the hydroxy group of 2,3,5,6-tetrafluoro-4-(methoxymethyl)benzyl alcohol. It is an unspecified mixture of  isomers at the cyclopropane ring; the trifluoropropenyl side-chain has Z configuration. It is an insecticide with rapid knock-down activity. It has the role of pyrethroid ester insecticide. It is also related to or classified as carboxylic ester . It is also related to or classified as cyclopropanes, tetrafluorobenzene.
The molecule <smiles>C[Se]CC(C(=O)O)N</smiles> is an alpha-amino acid compound having methylselanylmethyl as the side-chain. It has a role as an antineoplastic agent and a human metabolite. It is a member of selenocysteines and a non-proteinogenic alpha-amino acid. It is a conjugate base of a Se-methylselenocysteinium. It is a conjugate acid of a Se-methylselenocysteinate.
The molecule <smiles>O=C1C2=C(C(O)=C(OC)C=C2O)C(=O)C3[C@@]1(O)COC(C3)(OCC)C</smiles> is O-ethylhydroxydihydrofusarubin. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CCCC(=O)NC1=CC2=C(C=C1)OC[C@H](N(C[C@@H]([C@H](CN(C2=O)C)OC)C)C(=O)NCCC)C</smiles> is (4R,7S,8R)-8-methoxy-4,7,10-trimethyl-11-oxo-14-(1-oxobutylamino)-N-propyl-2-oxa-5,10-diazabicyclo[10.4.0]hexadeca-1(12),13,15-triene-5-carboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C1[C@@H]([C@H](OC2=C1C(=CC(=C2[C@@H]3[C@H]([C@H](OC4=C5[C@@H]6[C@H]([C@@](OC7=CC(=CC(=C67)O)O)(OC5=C(C(=C34)O)[C@@H]8[C@H]([C@H](OC9=CC(=CC(=C89)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)C1=CC(=C(C=C1)O)O)O)O)O)C1=CC(=C(C=C1)O)O)O</smiles> is a proanthocyanidin isolated from the bark of Cinnamomum cassia. It has a role as a cyclooxygenase 2 inhibitor and a plant metabolite.
The molecule <smiles>C1([C@@H]2CC(NCCCN(CCCCN2)C(=O)C3=COC=C3)=O)=CC=CC=C1</smiles> is A cyclic spermidine alkaloid that is 2-phenyl-1,5,9-triazacyclotridecan-4-one in which the amino hydrogen at position 9 has been replaced by a furan-3-carbonyl group.  It is also related to or classified as lactam . It is also related to or classified as furans, spermidine alkaloid, azamacrocycle.
The molecule <smiles>CN1CCC2=CC(=C3C=C2[C@@H]1CC4=CC=C(C=C4)OC5=C(C=CC(=C5)C[C@H]6C7=C(O3)C(=C(C=C7CCN6C)OC)O)OC)OC</smiles> is a bisbenzylisoquinoline alkaloid that is (1beta)- berbaman which has been substituted by methyl groups at the 2 and 2' positions, by methoxy groups at the 6, 6', and 12 positions, and by a hydroxy group at position 7. Isolated from Stephania tetrandra, it has been found to possess neuroprotective and anti-tumour activity. It has a role as an antineoplastic agent, an anti-inflammatory agent, an antioxidant, an anti-HIV-1 agent, a neuroprotective agent and a plant metabolite. It is a macrocycle, a bisbenzylisoquinoline alkaloid and an aromatic ether.
The molecule <smiles>CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a 1,2-diacyl-sn-glycerol 3-phosphate in which the acyl substituents at positions 1 and 2 are specified as myristoyl and oleoyl respectively. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a tetradecanoate ester. It derives from an oleic acid. It is a conjugate acid of a 1-myristoyl-2-oleoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>C[C@H]1CN([C@H](COC2=C(C=CC(=C2)NC(=O)NC3=C(C=CC(=C3)F)F)C(=O)N(C[C@H]1OC)C)C)C(=O)C4=NC=CN=C4</smiles> is 1-(2,5-difluorophenyl)-3-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-8-[oxo(2-pyrazinyl)methyl]-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CC1=CC=C(C=C1)CNC2=CC=CC=C2C(=O)O</smiles> is an aminobenzoic acid that is anthranilic acid in which one of the hydrogens of the amino group is replaced by a 4-methylbenzyl group. Isolated from Onosma hispida, it exhibits inhibitory activity against lipoxygenase. It has a role as a lipoxygenase inhibitor and a plant metabolite. It is an aminobenzoic acid and a secondary amino compound. It derives from an anthranilic acid.
The molecule <smiles>CC(C)=CCC\C(C)=C\CC\C(C)=C/COP(O)(=O)OP(O)(O)=O</smiles> is 2-cis,6-trans-farnesyl diphosphate. It is a conjugate acid of 2-cis,6-trans-farnesyl diphosphate(3-). It is also related to or classified as farnesyl diphosphate .
The molecule <smiles>C([C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OP(=O)([O-])[O-])O)O)O)O</smiles> is an organophosphate oxoanion that is the dianion of beta-D-glucose 1-phosphate arising from deprotonation of both phosphate OH groups. It has a role as a fundamental metabolite. It is a conjugate base of a beta-D-glucose 1-phosphate.
The molecule <smiles>O([C@@H]1[C@@H](O)[C@@H](O[C@@H]2[C@H](O)[C@@H](O)C(O[C@@H]2CO)O)O[C@@H]([C@@H]1O)CO)[C@H]3O[C@@H]([C@H](O)[C@H](O)[C@H]3O)CO</smiles> is A galactotriose consisting of two alpha-D-galactopyrase residues and a D-galactopyranose residue joined in sequence by (1->3) and (1->4) glycosidic bonds. It is also related to or classified as galactotriose.
The molecule <smiles>C(/C=C\\C(=O)O)C(=O)C(=O)O</smiles> is an oxo dicarboxylic acid that is (Z)-2-hexenedioic acid in which the hydrogens at position 5 are substituted by an oxo group. It derives from a 2-hexenedioic acid. It is a conjugate acid of a (Z)-5-oxohex-2-enedioate.
The molecule <smiles>Cc1cc2nc3c(nc(=O)[n-]c3=O)n(C[C@H](O)[C@H](O)[C@H](O)COP([O-])(=O)OP([O-])(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n3cnc4c(N)ncnc34)c2cc1C</smiles> is trianion of flavin adenine dinucleotide arising from deprotonation of the diphosphate OH groups and the imide nitrogen. It has the role of cofactor. It has the role of Saccharomyces cerevisiae metabolite. It is also related to or classified as vitamin B2, organophosphate oxoanion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1OC2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)[C@@H](CCCCCCCCCCCCCCC)O</smiles> is a mannosylinositol phosphorylceramide compound having a hexacosanoyl group amide-linked to a C18 sphinganine base, with no hydroxylation at C-4 of the long-chain base or on the C26 very-long-chain fatty acid. It has a role as a Saccharomyces cerevisiae metabolite. It derives from an Ins-1-P-Cer(d18:0/26:0).
The molecule <smiles>C1OC2=C(O1)C=C(C=C2)C(=O)N3[C@H]([C@@H]([C@@H]3C#N)C4=CC=CC=C4)CO</smiles> is (2R,3R,4R)-1-[1,3-benzodioxol-5-yl(oxo)methyl]-4-(hydroxymethyl)-3-phenyl-2-azetidinecarbonitrile. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])[C@H](C(=O)NCCC(=O)NCCSC(=O)C=CCCCC(=O)[O-])O</smiles> is pentaanion of 2,3-didehydropimeloyl-CoA arising from deprotonation of phosphate, diphosphate and carboxylic acid functions. It is a conjugate base of a 2,3-didehydropimeloyl-CoA.
The molecule <smiles>[H][C@]12SCC(COC(C)=O)=C(N1C(=O)[C@H]2NC(=O)CCCC([O-])=O)C([O-])=O</smiles> is dicarboxylate anion of (7R)-7-(4-carboxybutanamido)cephalosporanic acid. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as cephalosporin carboxylic acid anion.
The molecule <smiles>C[C@H](CC[C@H](C(C)(C)O)O)[C@H]1CC[C@@]2([C@@]1(C[C@H]([C@@]3([C@H]2CC=C4[C@H]3CC[C@@H](C4(C)C)O)C)O)C)C</smiles> is a tetracyclic triterpenoid that is cucurbitadienol in which the side-chain double bond (position 24-25) has undergone formal oxidation to introduce hydroxy groups at positions 24 and 25 (the 24R stereoisomer). It is a biometabolite of mogrosides found in Siraitia grosvenorii. It has a role as an antineoplastic agent. It is a tetracyclic triterpenoid and a hydroxy seco-steroid. It derives from a cucurbitadienol.
The molecule <smiles>C[C@H]1CN[C@H](COC2=C(C=CC(=C2)NS(=O)(=O)C3=CC(=CC=C3)Cl)C(=O)N(C[C@H]1OC)C)C</smiles> is 3-chloro-N-[(5S,6S,9S)-5-methoxy-3,6,9-trimethyl-2-oxo-11-oxa-3,8-diazabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl]benzenesulfonamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCC</smiles> is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate in which the 1-acyl group is specified as hexadecanoyl (palmitoyl). It is a 1-acyl-2-tetradecanoyl-sn-glycero-3-phosphate and a tetradecanoate ester. It is a conjugate acid of a 1-hexadecanoyl-2-tetradecanoyl-sn-glycero-3-phosphate(2-).
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCC/C=C/C(=O)SCCNC(=O)CCNC(=O)[C@@H](C(C)(C)COP(=O)([O-])OP(=O)([O-])OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)OP(=O)([O-])[O-])O</smiles> is an octadecatrienoyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (2E,9Z,12Z)-octadecatrienoyl-CoA. It is a 2,3-trans-enoyl CoA(4-) and an octadecatrienoyl-CoA(4-). It is a conjugate base of a (2E,9Z,12Z)-octadecatrienoyl-CoA.
The molecule <smiles>CC1=CC(=NC=C1)NC(=S)NC(=O)C2=CC(=CN=C2)Br</smiles> is 5-bromo-N-[[(4-methyl-2-pyridinyl)amino]-sulfanylidenemethyl]-3-pyridinecarboxamide. Its functional parent is nicotinamide. It is also related to or classified as pyridinecarboxamide.
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)CCCN(C)C)[C@H](C)CO)C)CN(C)S(=O)(=O)C3=CC=CC=C3</smiles> is N-[(3R,9R,10S)-9-[[benzenesulfonyl(methyl)amino]methyl]-12-[(2R)-1-hydroxypropan-2-yl]-3,10-dimethyl-13-oxo-2,8-dioxa-12-azabicyclo[12.4.0]octadeca-1(14),15,17-trien-16-yl]-4-(dimethylamino)butanamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@]4(C(=O)CO)O)C)O</smiles> is a 17alpha-hydroxy-C21-steroid that is pregn-4-ene substituted by oxo groups at positions 3 and 20 and hydroxy groups at positions 11, 17 and 21. Cortisol is a corticosteroid hormone or glucocorticoid produced by zona fasciculata of the adrenal cortex, which is a part of the adrenal gland. It is usually referred to as the "stress hormone" as it is involved in response to stress and anxiety, controlled by corticotropin-releasing hormone (CRH). It increases blood pressure and blood sugar, and reduces immune responses It has a role as an anti-inflammatory drug, an anti-allergic agent, an anti-asthmatic drug, a human metabolite, a mouse metabolite and a drug allergen. It is a 21-hydroxy steroid, an 11beta-hydroxy steroid, a 20-oxo steroid, a 3-oxo-Delta(4) steroid, a primary alpha-hydroxy ketone, a tertiary alpha-hydroxy ketone, a 17alpha-hydroxy-C21-steroid and a glucocorticoid. It derives from a hydride of a pregnane.
The molecule <smiles>CCCCCCCC(O)CCCC</smiles> is A secondary alcohol that is dodecane substituted by a hydroxy group at position 5.  It is also related to or classified as secondary alcohol . It is also related to or classified as dodecanol.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)O)O)OC(=O)CCCCCCCCCCCCCCC</smiles> is a 1-phosphatidyl-1D-myo-inositol 4,5-bisphosphate in which the phosphatidyl acyl groups at positions 1 and 2 are both specified as hexadecanoyl (palmitoyl). It derives from a hexadecanoic acid. It is a conjugate acid of a 1,2-dihexadecanoyl-sn-glycero-3-phospho-(1D-myo-inositol-4,5-bisphosphate)(5-).
The molecule <smiles>[H]C(=O)C1=C(C)C(CC)=C(CC2=C(C)C3=C(N2)\C([C@@H](C(=O)OC)C3=O)=C2/N=C(CC3NC(=O)C(C=C)=C3C)[C@@H](C)[C@@H]2CCC([O-])=O)N1</smiles> is A monocarboxylic acid anion that is the conjugate base of  primary fluorescent chlorophyll catabolite resulting from the deprotonation of the carboxy group. Major microspecies at pH 7.3 (according to Marvin v 6.2.0.). It is a conjugate acid of primary fluorescent chlorophyll catabolite(2-). It is also related to or classified as monocarboxylic acid anion . It is also related to or classified as linear tetrapyrrole anion.
The molecule <smiles>CC(C)N1C2=CC=CC=C2C(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F.[Na+]</smiles> is an organic sodium salt resulting from the replacement of the proton from the carboxy group of (3R,5S)-fluvastatin by a sodium ion. It is an organic sodium salt and a statin (synthetic). It contains a (3R,5S)-fluvastatin(1-). It is an enantiomer of a (3S,5R)-fluvastatin sodium.
The molecule <smiles>CCCCCCCC(O)CC</smiles> is A secondary alcohol that is decane substituted by a hydroxy group at position 3. It has the role of Arabidopsis thaliana metabolite. It has the role of pheromone. It has the role of flavouring agent. It has the role of animal metabolite.  It is also related to or classified as secondary alcohol . It is also related to or classified as decanol.
The molecule <smiles>C1=CC=C(C=C1)C2=C(C=CC(=C2Cl)Cl)Cl</smiles> is a trichlorobiphenyl that is 1,2,4-trichlorobenzene in which the hydrogen at position 3 has been replaced by a phenyl group. It is a trichlorobiphenyl and a trichlorobenzene.
The molecule <smiles>COc1cc(ccc1O)-c1oc2cc(OC)c(O)c(O)c2c(=O)c1OC</smiles> is A trimethoxyflavone that is the 3,7,3'-trimethyl ether derivative of quercetagetin. It has the role of antiviral agent. It has the role of antineoplastic agent. It has the role of plant metabolite. Its functional parent is quercetagetin. It is also related to or classified as trihydroxyflavone, trimethoxyflavone.
The molecule <smiles>[O-]C(=O)c1ccccc1-c1ccccc1C([O-])=O</smiles> is A dicarboxylic acid dianion obtained by deprotonation of both carboxy groups of diphenic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[C@@H]1(N2C3=C(C(N)=NC=N3)N=C2)O[C@@H]([C@H]([C@H]1O)OP(=O)([O-])[O-])COP(O[C@@H]4[C@H](O[C@@H](N5C6=C(C(=O)NC(=N6)N)N=C5)[C@@H]4O)COP(O[C@@H]7[C@H](O[C@@H](N8C9=C(C(N)=NC=N9)N=C8)[C@@H]7O)CO)([O-])=O)(=O)[O-]</smiles> is major microspecies at pH 7.3.  It is also related to or classified as oligonucleotide . It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>O=C(N1CCNC(CC=2C=CC=CC2)C1)CCCCCS</smiles> is A member of the class of piperazines that is piperazine substituted by sulfanylhexanoyl and benzyl groups at positions 1 and 3R, respectively. It has the role of hapten. It is also related to or classified as tertiary carboxamide .  It is also related to or classified as thiol . It is also related to or classified as benzenes, N-acylpiperazine.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCC[C@@H](C(=O)N[C@@H](COP(=O)([O-])OC1[C@@H]([C@H](C([C@H]([C@H]1O)O)O)O)O)[C@@H]([C@H](CCCCCCCCCCCCCC)O)O)O</smiles> is an inositol phosphophytoceramide(1-) having a 2-hydroxyhexacosanoyl group attached to the ceramide nitrogen. Major species at pH 7.3. It is a conjugate base of an Ins-1-P-Cer(t18:0/2-OH-26:0).
The molecule <smiles>CCCCCCCC(O)CCCCCCO</smiles> is A tetradecanediol that is tetradecane carrying hydroxy groups at positions 1 and 7. It is also related to or classified as tetradecanediol.
The molecule <smiles>[15O]</smiles> is the radioactive isotope of oxygen with relative atomic mass 15.003065. The longest-lived oxygen radionuclide with half-life of 122.2 s. It is also related to or classified as oxygen atom .
The molecule <smiles>CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO.O</smiles> is a hydrate that is the monohydrate of dasatinib. It is used for the treatment of chronic, accelerated, or myeloid or lymphoid blast phase chronic myeloid leukemia. Note that the name 'dasatinib' is used to refer to the monohydrate (USAN) as well as to anhydrous dasatinib (INN). It has a role as an antineoplastic agent and a tyrosine kinase inhibitor. It contains a dasatinib (anhydrous).
The molecule <smiles>SCCCCCCNC(C)CC=1C=CC=CC1</smiles> is A thiol that is 6-aminohexane-1-thiol in which the amino group is substituted by a [(2S)-1-phenylpropan-2-yl]amino group. It has the role of hapten.  It is also related to or classified as thiol . It is also related to or classified as benzenes, secondary amino compound.
The molecule <smiles>C1CCN2[C@@H](CN(C1)CC3=CC=NC=C3)[C@@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CCCC5</smiles> is [(8R,9S,10R)-9-[4-(1-cyclopentenyl)phenyl]-6-(pyridin-4-ylmethyl)-1,6-diazabicyclo[6.2.0]decan-10-yl]methanol. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>CC1=C(C(=O)NN1)C(C2=CC(=C(C=C2)OS(=O)(=O)C3=CC=CC=C3)OC)C4=C(NNC4=O)C</smiles> is benzenesulfonic acid [4-[bis(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-2-methoxyphenyl] ester. It is also related to or classified as benzenesulfonate ester .