mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>[OH-].[OH-].[OH-].[OH-].[O-][Si](=O)O[Si](=O)[O-].[Al+3].[Al+3]</smiles> is an aluminosilicate mineral with approximate chemical composition H2Al2Si2O8.H2O. Rocks that are rich in kaolinite are known as kaolin or china clay.
The molecule <smiles>[O-][Cr]([O-])(=O)=O</smiles> is A chromium oxoanion resulting from the removal of two protons from chromic acid. It has the role of oxidising agent. It is also related to or classified as chromium oxoanion, divalent inorganic anion.
The molecule <smiles>C[C@]1(CCC[C@@]2([C@@H]1[C@@H]([C@]34[C@H]2CC[C@](C3)(C(=C)C4)O)C(=O)[O-])CO)C(=O)[O-]</smiles> is a dicarboxylic acid anion obtained by deprotonation of both carboxy groups of gibberellin A44 (diacid form). It is a gibberellin carboxylic acid anion and a dicarboxylic acid dianion. It is a conjugate base of a gibberellin A44 diacid.
The molecule <smiles>CC(CCCCCCCCC/C=C/C([O-])=O)C</smiles> is (2E)-isopentadecenoate(1-).  It is also related to or classified as monounsaturated fatty acid anion . It is also related to or classified as methyl-branched fatty acid anion.
The molecule <smiles>CCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCC</smiles> is a 1,2-diacyl-sn-glycero-3-phosphate in which the acyl groups at positions 1 and 2 are specified as hexanoyl. It is a 1,2-diacyl-sn-glycerol 3-phosphate and a hexanoate ester.
The molecule <smiles>C[C@@H](C(=O)N[C@@H](CO)C(=O)O)N</smiles> is a dipeptide composed of L-alanine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a L-alanine and a L-serine.
The molecule <smiles>C[C@H]1CCCCO[C@@H]([C@@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)NC3=C(ON=C3C)C)[C@@H](C)CO)C)CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl</smiles> is 1-[(3S,9S,10R)-9-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-12-[(2S)-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]-3-(3,5-dimethyl-4-isoxazolyl)urea. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>[Cl-].C[NH+](C)CCOC(c1ccccc1)c1ccccc1</smiles> is the hydrochloride salt of diphenhydramine. It has the role of sedative. It has the role of local anaesthetic. It has the role of H1-receptor antagonist. It has the role of antiparkinson drug. It has the role of muscarinic antagonist. It has the role of anti-allergic agent. It has the role of antiemetic. It has the role of antipruritic drug. It is also related to or classified as hydrochloride, organoammonium salt.
The molecule <smiles>Cl[Pd--](Cl)(Cl)Cl</smiles> is A perchlorometallate anion having four chlorines and palladium(II) as the metal component. It is also related to or classified as perchlorometallate anion, palladium coordination entity.
The molecule <smiles>CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C</smiles> is a member of the class of xanthones that is 9H-xanthene substituted by hydroxy group at positions 1, 3 and 6, a methoxy group at position 7, an oxo group at position 9 and prenyl groups at positions 2 and 8. Isolated from the stems of Cratoxylum cochinchinense, it exhibits antioxidant, antimicrobial and antitumour activities. It has a role as an antineoplastic agent, an antimicrobial agent, an antioxidant and a plant metabolite. It is a member of xanthones, a member of phenols and an aromatic ether.
The molecule <smiles>C(CCCCCC[C@H]1C(C[C@H]([C@@H]1CCC(CCCCC)=O)O)=O)(O)=O</smiles> is A prostaglandin E obtained by formal oxidation of the 15-hydroxy group and hydrogenation of the 13,14-double bond of prostaglandin E1. It has the role of human xenobiotic metabolite. Its functional parent is prostaglandin E1. It is a conjugate acid of 13,14-dihydro-15-oxoprostaglandin E1(1-). It is also related to or classified as prostaglandins E .
The molecule <smiles>C[C@]1(CO1)C=C</smiles> is an epoxide carrying methyl and vinyl substituents at position 2 (the R-enantiomer). It is an epoxide and an olefinic compound.
The molecule <smiles>O1C(CC(=O)C=2C1=CC(OC)=CC2O)C=3C(O)=CC(OC)=C(OC)C3</smiles> is 5,2'-Dihydroxy-7,4',5'-trimethoxyflavanone. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>C[C@@H]1CN(C(=O)CC2=C(C=CC(=C2)NC(=O)CCN3CCOCC3)O[C@H]1CN(C)CC4=CC=NC=C4)[C@H](C)CO</smiles> is N-[(2R,3R)-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-2-[[methyl(pyridin-4-ylmethyl)amino]methyl]-6-oxo-2,3,4,7-tetrahydro-1,5-benzoxazonin-9-yl]-3-(4-morpholinyl)propanamide. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>[H]C(=CC1=CC(O)=C(O)C(OC)=C1)C(=O)NCCCN(CCCCNC(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1)C(=O)C([H])=CC1=CC(OC)=C(O)C(O)=C1</smiles> is A spermidine hydroxycinnamic acid conjugate in which N-1, N-5 and N-10 of spermidine have formed amide bonds with a molecule each of 5-hydroxyferulic acid. Its functional parent is 5-hydroxyferulic acid. 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 catechols . It is also related to or classified as enamide . It is also related to or classified as monomethoxybenzene, spermidine hydroxycinnamic acid conjugate.
The molecule <smiles>[Na+].[Na+].[Pd-2](Cl)(Cl)(Cl)Cl</smiles> is an inorganic sodium salt in which the counteranion is tetrachloropalladate(2-). It is also related to or classified as inorganic sodium salt.
The molecule <smiles>CC[C@H](C)[C@@H](C(=O)N[C@@H](C)C(=O)NCCC[C@@H](CC1=CC=CC=C1)C(=O)N[C@@H](CC[C@H](CN)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)N)C(=O)NCC(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H]([C@@H](C)O)C(=O)O)N</smiles> is a glycopeptide that consists of (5R)-5-(beta-D-galactopyranosyloxy)lysyl, glycyl. alpha-glutamyl, glutaminyl, glycyl, prolyl, lysyl, glycyl, alpha-glutamyl and threonine residues coupled in sequence with an isostere-modified Ile-Ala-GlyPsi(CH2CH2)Phe tetrapeptoid unit attached to the amino terminus.
The molecule <smiles>CCCCCCCC/C=C\\CCCCCCCCOC(=O)CCCCCCC/C=C\\CCCCCCCC</smiles> is a wax ester obtained by the formal condensation of oleic acid and oleyl alcohol. It derives from an oleic acid and a (9Z)-octadecen-1-ol.
The molecule <smiles>CN1N=C(C)C=C1NC1=NC=C2CN(C(=O)N(C)C2=N1)C1=C(C)C=CC(NC(=O)C2=CC(=CC=C2)C(F)(F)F)=C1</smiles> is A member of the class of pyrimidopyrimidines that is 3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one substituted by methyl, 2-methyl-5-[3-(trifluoromethyl)benzamido]phenyl, and (1,3-dimethyl-1H-pyrazol-5-yl)amino group at positions 1, 3, and 7, respectively. It is a dual inhibitor of ERK1 and RasGAP. It has the role of EC 2.7.11.24 (mitogen-activated protein kinase) inhibitor. It is also related to or classified as secondary carboxamide . It is also related to or classified as benzamides, pyrazoles, toluenes, pyrimidopyrimidine, (trifluoromethyl)benzenes.
The molecule <smiles>CCCCCCCC[C@H](C)[C@@H]1CC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O1)C)C)CC(C)C)C(C)C</smiles> is an emericellamide derived from N-[(3S,4S)-3-hydroxy-4-methyldodecanoyl]glycyl-L-valyl-L-leucyl-L-alanyl-L-alanine by the formal intramolecular condensation of the alcoholic hydroxy group with the C-terminal carboxylic acid group.
The molecule <smiles>O1C2C(C3(C(C4C(C5(C(CC4)CC(O)CC5)C)CC3)C2)C)C(C16N(N=O)CC(CC6)C)C</smiles> is N-Nitrosotomatidine. It is also related to or classified as steroid . It is also related to or classified as azaspiro compound, oxaspiro compound.
The molecule <smiles>CCCC#CC1=CC=C(C=C1)[C@@H]2[C@H]3CN(CC(=O)N3[C@H]2CO)C(=O)NC4=CC(=CC=C4)F</smiles> is (6S,7R,8R)-N-(3-fluorophenyl)-8-(hydroxymethyl)-2-oxo-7-(4-pent-1-ynylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>[H][C@@]12CCC3=C(C(=O)C=C([CH-]3)C(C)C)[C@@]1(C)CCCC2(C)C</smiles> is an organic anion that is the conjugate base of 11-oxomiltiradiene, arising from the deprotonation of the methylene group at position 14. Major species at pH 7.3. It is also related to or classified as organic anion.
The molecule <smiles>CC(C)C1=C/C=C(C)\CC\C=C(C)\CC\C=C(C)\CC\1</smiles> is A diterpene that is cyclotetradeca-1,3,7,11-tetraene which is substituted by methyl groups at positions 1, 7, and 11, and by an isopropyl group at position 4 (the 1Z,3E,7E,11E isomer). It is a constituent of the essential oils from Pinus koraiensis and Pinus sibirica. It has the role of plant metabolite.  It is also related to or classified as diterpene . It is also related to or classified as macrocycle . It is also related to or classified as monocyclic hydrocarbon.
The molecule <smiles>C1=CC(=O)C2=C(C=CC3=C4C=CC(=O)C5=C(C=CC(=C45)C1C32)O)O</smiles> is a perylene that consists of dihydroxyperylene-3,9-dione bering hydroxy groups at positions 4 and 10. It is a member of perylenes and a diketone.
The molecule <smiles>C1=CC2=CON=C2C=C1</smiles> is a benzoxazole in which the benzene ring is fused to a 1,2-oxazole ring across positions 3 and 4. It is a member of 2,1-benzoxazoles and a mancude organic heterobicyclic parent.
The molecule <smiles>C[C@@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@@H](O[C@H]3[C@@H](O)[C@@H](CO)O[C@@H](O[C@H]4[C@H](O)[C@@H](O)C(O)O[C@@H]4CO)[C@@H]3O)[C@H](NC(C)=O)[C@H]2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](OS(O)(=O)=O)[C@H]2O)[C@@H](O)[C@H](O)[C@@H]1O</smiles> is A sulfated branched amino pentasaccharide consisting of D-glucose at the reducing end with an alpha-L-fucosyl-(1->4)-[3-O-sulfo-beta-D-galactosyl-(1->3)]-N-acetyl-beta-D-glucosaminyl-(1->3)-beta-D-galactosyl moiety attached at the 4-position. It is also related to or classified as amino pentasaccharide.
The molecule <smiles>C[S@@](=O)C1=CC=CC=C1</smiles> is a (methylsulfinyl)benzene that has R configuration at the chiral sulfur. It is an enantiomer of a (S)-methyl phenyl sulfoxide.
The molecule <smiles>[NH3+][C@@H](C\C(C=O)=C\C=C(\O)C([O-])=O)C([O-])=O</smiles> is an alpha-amino-acid anion that is the conjugate base of 5-(L-alanin-3-yl)-2-hydroxy-cis,cis-muconate 6-semialdehyde, having anionic carboxy gropus and a cationic amino group; major species at pH 7.3. It is also related to or classified as alpha-amino-acid anion.
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCC/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 acyl-CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of trans-2-hexacosenoyl-CoA. It is a monounsaturated fatty acyl-CoA(4-) and a 2,3-trans-enoyl CoA(4-). It is a conjugate base of a trans-2-hexacosenoyl-CoA.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)O)CCCCCCCCC)=C\CCCCCCCC</smiles> is A fatty acid ester obtained by formal condensation of the carboxy group of oleic acid with the hydroxy group of 9-hydroxyoctadecanoic acid. Its functional parent is 9-hydroxyoctadecanoic acid. Its functional parent is oleic acid. It is a conjugate acid of 9-[(9Z)-octadecenoyloxy]octadecanoate.  It is also related to or classified as fatty acid ester . It is also related to or classified as monocarboxylic acid.
The molecule <smiles>COC1=C(C=CC(=C1)C2=CC(=C(C=C2)[N+]3=NC(=NN3C4=CC=C(C=C4)[N+](=O)[O-])C5=CC=CC=C5)OC)[N+]6=NC(=NN6C7=CC=C(C=C7)[N+](=O)[O-])C8=CC=CC=C8.[Cl-].[Cl-]</smiles> is an organic chloride salt having nitro blue tetrazolium(2+) as the counterion. It contains a nitro blue tetrazolium(2+).
The molecule <smiles>CC(=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 tetraanion of methacrylyl-CoA arising from deprotonation of the phosphate and diphosphate functions; principal microspecies at pH 7.3. It is a conjugate base of a methacrylyl-CoA.
The molecule <smiles>OC(C(C(O)/C(=C/C(C(=O)CCCC(CC(=O)N)CC(O)=O)C)/C)C)C(OC)/C=C/CC/C=C/C(OC)=O</smiles> is (9E,15E,19E)-3-(2-Amino-2-oxoethyl)-11,13-dihydroxy-14,21-dimethoxy-8,10,12-trimethyl-7,21-dioxohenicosa-9,15,19-trienoic acid. It is also related to or classified as hydroxy fatty acid, polyunsaturated fatty acid.
The molecule <smiles>C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N)O</smiles> is a dipeptide formed from L-tyrosine and L-histidine residues. It has a role as a metabolite. It derives from a L-tyrosine and a L-histidine.
The molecule <smiles>C(C(=O)[O-])P(=O)(O)[O-]</smiles> is a monocarboxylic acid anion that is the dianion of phosphonoacetic acid arising from deprotonation of the carboxylic acid and partial depronation of the phosphate. It is a conjugate base of a phosphonoacetic acid.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCC(=O)O</smiles> is an octadecadienoic acid in which the two double bonds are at positions 9 and 12 and have Z (cis) stereochemistry. It has a role as a plant metabolite, a Daphnia galeata metabolite and an algal metabolite. It is an omega-6 fatty acid and an octadecadienoic acid. It is a conjugate acid of a linoleate.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H]([C@@H]1O)N(C)C</smiles> is A dTDP-sugar having 3,6-dideoxy-3-dimethylamino-alpha-D-glucose (alpha-D-mycaminose) as the sugar component. Its functional parent is dTDP-D-glucose. It is a conjugate acid of dTDP-alpha-D-mycaminose(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>OC(=O)c1cccc2ccccc12</smiles> is A naphthoic acid carrying a carboxy group at position 1. It has the role of fungal xenobiotic metabolite. It has the role of bacterial xenobiotic metabolite. It is a conjugate acid of 1-naphthoate. It is also related to or classified as naphthoic acid.
The molecule <smiles>CCCCC[C@@H](/C=C/[C@@H]1[C@H]([C@H](CC(O1)O)O)C/C=C\\CCCC(=O)O)O</smiles> is a member of the class of thromboxanes B that is (5Z,13E)-thromboxa-5,13-dien-1-oic acid substituted by hydroxy groups at positions 9, 11 and 15. It has a role as a human metabolite and a mouse metabolite. It is a conjugate acid of a thromboxane B2(1-).
The molecule <smiles>CC/C=C\\C/C=C\\C/C=C\\CCCCCCC(=O)[O-]</smiles> is an unsaturated fatty acid anion that is the conjugate base of (8Z,11Z,14Z)-heptadecatrienoic acid, arising from deprotonation of the carboxy group. It is a long-chain fatty acid anion, a straight-chain fatty acid anion and a polyunsaturated fatty acid anion. It is a conjugate base of an (8Z,11Z,14Z)-heptadecatrienoic acid.
The molecule <smiles>Oc1ccc(cc1)-c1cc(Cl)c(Cl)c(Cl)c1Cl</smiles> is 2,3,4,5-Tetrachloro-4'-biphenylol.  It is also related to or classified as tetrachlorobenzene . It is also related to or classified as biphenyls.
The molecule <smiles>[NH3+][C@H](Cc1c[nH]c[nH+]1)C(O)=O</smiles> is the D-enantiomer of histidinium(2+). It has the role of Saccharomyces cerevisiae metabolite. It is a conjugate acid of D-histidinium(1+). It is also related to or classified as histidinium(2+) .
The molecule <smiles>C([C@H]([C@H]([C@H]([C@@H](C(=O)CO)O)O)O)O)OP(=O)([O-])[O-]</smiles> is an organophosphate oxoanion that is the dianion of sedoheptulose 7-phosphate arising from deprotonation of both OH groups from the phosphate. It has a role as a human metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a sedoheptulose 7-phosphate.
The molecule <smiles>CCCCC/C=C\\C/C=C\\CCCCCCCCCC(=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 a polyunsaturated fatty acyl CoA(4-) obtained by deprotonation of the phosphate and diphosphate OH groups of (11Z,14Z)-icosadienoyl-CoA; major species at pH 7.3. It is a polyunsaturated fatty acyl-CoA(4-), an (11Z)-Delta(11)-fatty acyl-CoA(4-) and a 3-substituted propionyl-CoA(4-). It is a conjugate base of an (11Z,14Z)-icosadienoyl-CoA.
The molecule <smiles>C(\CCCCCCCC(=O)OC(CCCCCCCC(=O)[O-])CCCCCCCCC)=C\CCCCCCCC</smiles> is A monocarboxylic acid anion that is the conjugate base of 9-[(9Z)-octadecenoyloxy]octadecanoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It is also related to or classified as 9-(acyloxy)-stearate(1-) . It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C[C@@H]1CCCCO[C@H]([C@H](CN(C(=O)C2=C(O1)C=CC(=C2)NC(=O)C3=CC=CC=C3)[C@H](C)CO)C)CN(C)C(=O)C4=CC=NC=C4</smiles> is N-[[(3R,9R,10S)-16-benzamido-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-9-yl]methyl]-N-methyl-4-pyridinecarboxamide. It is also related to or classified as lactam . It is also related to or classified as azamacrocycle.
The molecule <smiles>OC1C(C2(C(C3C(C4C(=CC3)C(C(OC5OC(C(OC6OC(C(O)C(O)C6O)C)C(O)C5O)COC7OC(C(O)C(O)C7O)CO)CC4)(C)C)(C(=O)C2)C)(C1)C)C)C(O)(C(O)CCC(O)(C)C)C</smiles> is (3b,16a,20R)-3,16,20,22,25-Pentahydroxy-5-cucurbiten-11-one 3-[rhamnosyl-(1->4)-[glucosyl-(1->6)]-glucoside].  It is also related to or classified as glycoside . It is also related to or classified as cucurbitacin.
The molecule <smiles>CCCCCC1C(O1)C/C=C\\C/C=C\\C/C=C\\CCCC(=O)NCCO</smiles> is an N-(polyunsaturated fatty acyl)ethanolamine obtained by formal epoxidation across the 14,15-double bond of anandamide. It has a role as a human xenobiotic metabolite. It is a N-(long-chain-acyl)ethanolamine, a N-(polyunsaturated fatty acyl)ethanolamine, an endocannabinoid and an epoxide. It derives from an anandamide and a 14,15-EET.
The molecule <smiles>O1C(CCC2=C1C(=O)C=3C(C2=O)=CC=CC3)(C)C</smiles> is alpha-Lapachone. It is also related to or classified as organic heterotricyclic compound, organooxygen compound.
The molecule <smiles>CN1/C(=C/C2=CC=[N+](C3=CC=CC=C23)CCC[N+](CCC[N+](CCC[N+]4=CC=C(C5=CC=CC=C45)/C=C/6\\OC7=CC=CC=C7N6C)(C)C)(C)C)/OC8=CC=CC=C18</smiles> is the tetracation of YoYo-1 dye. It has a role as a fluorochrome. It is a cyanine dye, a quaternary ammonium ion, a benzoxazolium ion and a quinolinium ion.
The molecule <smiles>CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)OC)O)(/C(=N/NC(=O)CCCCCN6C(=O)C=CC6=O)/CO)O)N)O</smiles> is aldoxorubicin is a 6-maleimidocaproyl hydrazone derivative prodrug of the anthracycline antibiotic doxorubicin (DOXO-EMCH) with antineoplastic activity. Following intravenous administration, aldoxorubicin binds selectively to the cysteine-34 position of albumin via its maleimide moiety. Doxorubicin is released from the albumin carrier after cleavage of the acid-sensitive hydrazone linker within the acidic environment of tumors and, once located intracellularly, intercalates DNA, inhibits DNA synthesis, and induces apoptosis. Albumin tends to accumulate in solid tumors as a result of high metabolic turnover, rapid angiogenesis, hypervasculature, and impaired lymphatic drainage. Because of passive accumulation within tumors, this agent may improve the therapeutic effects of doxorubicin while minimizing systemic toxicity. (NCIt). It is also related to or classified as organic molecular entity.
The molecule <smiles>CC(C)CCCCCCCCCCCCCCC(=O)O</smiles> is a methyl-branched fatty acid that is heptadecanoic acid (margaric acid) substituted by a methyl group at position 16. It is a branched-chain saturated fatty acid, a long-chain fatty acid and a methyl-branched fatty acid. It derives from a heptadecanoic acid.
The molecule <smiles>C[N+](C)(C)CCOP(=O)(O)O</smiles> is the phosphate of choline; and the parent compound of the phosphocholine family. It has a role as an epitope, a hapten, a human metabolite, a mouse metabolite and an allergen. It is a conjugate acid of a choline phosphate(1-).
The molecule <smiles>C1CCN2[C@@H](CN(C1)C(=O)CC3=CC=CC=C3)[C@H]([C@@H]2CO)C4=CC=C(C=C4)C5=CC=C(C=C5)C#N</smiles> is 4-[4-[(8R,9R,10R)-10-(hydroxymethyl)-6-(1-oxo-2-phenylethyl)-1,6-diazabicyclo[6.2.0]decan-9-yl]phenyl]benzonitrile. It is also related to or classified as nitrile . It is also related to or classified as biphenyls.
The molecule <smiles>OC12C(C(O)CC3C1CCC=4C3(CCC(OC5OC(C(O)C(O)C5OC6OC(C(O)C(O)C6O)CO)C)C4)C)(C(CC2)C=7C=CC(OC7)=O)C</smiles> is Scillipheosidin 3-[glucosyl-(1->2)-rhamnoside]. Its functional parent is bufanolide. It is also related to or classified as steroid lactone.
The molecule <smiles>C\C1=C/CC\C(C)=C\C2C(CC\C(C)=C\CC1)C2(C)C</smiles> is A diterpene comprising bicyclo[12.1.0]pentadeca-2,6,10-triene having three methyl substituents located at the 3-, 7- and 11-positions as well as gem-dimethyl groups at the 15-position. It has the role of antifungal agent. It is also related to or classified as diterpene .
The molecule <smiles>C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)NC(=O)C)O)NC(=O)C)O)O</smiles> is an amino octasaccharide comprising two acetylated glucosamine residues and six alpha-L-rhamnose residues, one of which is at the reducing end.
The molecule <smiles>C[C@H]1O[C@H](OP(O)(=O)OP(O)(=O)OC[C@H]2O[C@H](C[C@@H]2O)n2cc(C)c(=O)[nH]c2=O)[C@H](O)[C@H](O)[C@@H]1O</smiles> is A dTDP-sugar having 6-deoxy-alpha-D-allose as the sugar portion. It is a conjugate acid of dTDP-6-deoxy-alpha-D-allose(2-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>O(C(CC)C1=CC(OC)=C(OC)C=C1)C(=O)/C(/COC(=O)/C(/C)=C/C)=C\C</smiles> is 1-(3,4-dimethoxyphenyl)propyl (Z)-2-[[(E)-2-methylbut-2-enoyl]oxymethyl]but-2-enoate. Its functional parent is benzyl alcohol. It is also related to or classified as carboxylic ester .
The molecule <smiles>O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C([O-])=O)C([O-])=O</smiles> is A carbohydrate acid anion arising from deprotonation of both carboxy groups of 2-(beta-D-glucopyranosyluronic acid)-D-glucuronic acid; major species at pH 7.3. It is also related to or classified as dicarboxylic acid dianion . It is also related to or classified as carbohydrate acid anion.
The molecule <smiles>CCNC1=CC2=C(C=C1C)C(=C3C=C(C(=[NH+]CC)C=C3O2)C)C4=CC=CC=C4C(=O)OCC</smiles> is a cationic fluorescent dye derived from 9-phenylxanthene. It has a role as a fluorochrome. It is a xanthene dye and an organic cation.
The molecule <smiles>CCC(=O)N1CC2(C1)[C@@H]([C@H](N2S(=O)(=O)C)CO)C3=CC=C(C=C3)C=CC</smiles> is LSM-41181. It is also related to or classified as benzenes, ring assembly, azetidines.
The molecule <smiles>C1C[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N2C1)CCCCN)CCCCN)CCCNC(=O)N)CC3=CC=C(C=C3)O)NC(=O)[C@H](CC4=CC5=CC=CC=C5C=C4)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C6=CC=C(C=C6)F)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N)CCCNC(=O)N)CCCNC(=N)N)CC7=CC=C(C=C7)O</smiles> is a heterodetic cyclic peptide that has antineoplastic activity. It is a CXC chemokine receptor 4 (CXCR4) antagonist with an IC50 value of 0.8 nM and is currently under clinical investigation for the treatment of hematological malignancies, solid tumors, and stem cell mobilization. It was granted orphan drug designation by the FDA for the treatment of pancreatic cancer in 2019. It has a role as an apoptosis inducer, an antineoplastic agent and a C-X-C chemokine receptor type 4 antagonist.
The molecule <smiles>CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCCNS(=O)(=O)C1=CC(=C(C=C1)C2=C3C=C4CCC[N+]5=C4C(=C3OC6=C2C=C7CCCN8C7=C6CCC8)CCC5)S(=O)(=O)[O-])OC(=O)CCCCCCCCCCCCCCC</smiles> is an anionic fluorescent dye consisting of an organic heteroheptacyclic moiety conjugated to a phosphatidylethanolamine group via a sulphonamide bond. It has a role as a fluorochrome. It is an organic heteroheptacyclic compound, an organosulfonate oxoanion and a phosphatidylethanolamine.
The molecule <smiles>CC[C@]12CC(=C3[C@@]4([C@H]1N(CC4)C[C@H]5[C@@H]2O5)C6=CC=CC=C6N3)C(=O)OC</smiles> is an Aspidosperma alkaloid with molecular formula C21H24N2O3 found in the roots of Madagascar periwinkle (Catharanthus roseus, formerly known as Vinca rosea). It has a role as a plant metabolite. It is a monoterpenoid indole alkaloid, an organic heterohexacyclic compound, a methyl ester, an epoxide and an Aspidosperma alkaloid. It is a conjugate base of a lochnericine(1+).