mingxuzhang/ChEBI-Augmented huggingface dataset:
The molecule <smiles>C1CCC(CC1)N</smiles> is a primary aliphatic amine consisting of cyclohexane carrying an amino substituent. It has a role as a human xenobiotic metabolite and a mouse metabolite. It is a conjugate base of a cyclohexylammonium.
The molecule <smiles>O1C([C@H](O)C(OC(=O)C)[C@H](O)[C@@H]1OC=2C(=O)C=3C(OC2C4=CC=C(O)C=C4)=CC(O[C@@H]5O[C@H]([C@H](O)C(OC(=O)C)C5O)C)=C(OC)C3O)C</smiles> is 6-Methoxykaempferol 3,7-bis(3-acetylrhamnoside). It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>C=1(C2=C(C=C(C1Cl)O)OC(C3=C2C=C(C=C3O)OC)=O)C</smiles> is A benzochromenone that is 6H-benzo[c]chromen-6-one which is substituted by a methyl group at position 1, chloro group at position 2, hydroxy groups at positions positions 3 and 7, and by a methoxy group at position 9. It has the role of antimicrobial agent. It has the role of antifungal agent. It has the role of fungal metabolite. Its functional parent is 6H-dibenzo[b,d]pyran-6-one. It is also related to or classified as delta-lactone .   It is also related to or classified as organochlorine compound . It is also related to or classified as organic hydroxy compound, aromatic ether, benzochromenone.
The molecule <smiles>O(C(=O)C/C=C\CC)C</smiles> is Methyl (Z)-3-hexenoate. It is also related to or classified as fatty acid methyl ester .
The molecule <smiles>OC[C@H]1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C1=CC=C(Cl)C(CC2=CC=C(OCCOC3CC3)C=C2)=C1</smiles> is A C-glycosyl comprising of beta-D-glucose in which the anomeric hydroxy group is replaced by a 4-chloro-3-({4-[2-(cyclopropyloxy)ethoxy]phenyl}methyl)phenyl group. It is a sodium-glucose co-transporter 2 (SGLT2) inhibitor indicated as an adjunct to diet and exercise to improve glycemic control in adults with type 2 diabetes mellitus. It has the role of hypoglycemic agent. It has the role of antihypertensive agent. It has the role of sodium-glucose transport protein subtype 2 inhibitor. It is also related to or classified as C-glycosyl compound, aromatic ether, diether, cyclopropanes, monochlorobenzenes.
The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)NS(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> is an N-sulfonylcarboxamide that is N-(methylsulfonyl)benzamide in which the phenyl ring is substituted by a nitro group at position 2 and a 2-chloro-4-(trifluoromethyl)phenoxy group at position 5. A protoporphyrinogen oxidase inhibitor, it was specially developed for use (generally as the corresponding sodium salt, fomesafen-sodium) for post-emergence control of broad-leaf weeds in soya. It has the role of herbicide. It has the role of agrochemical. It has the role of EC 1.3.3.4 (protoporphyrinogen oxidase) inhibitor. It is a conjugate acid of fomesafen(1-). It is also related to or classified as phenols .   It is also related to or classified as organofluorine compound .  It is also related to or classified as N-sulfonylcarboxamide . It is also related to or classified as aromatic ether, C-nitro compound, monochlorobenzenes.
The molecule <smiles>C1[C@@H]2N(C1=O)[C@H](/C(=C/CO)/O2)C(=O)O</smiles> is antibiotic isolated from Streptomyces clavuligerus. It acts as a suicide inhibitor of bacterial beta-lactamase enzymes. It has a role as an antibacterial drug, a bacterial metabolite, an anxiolytic drug and an EC 3.5.2.6 (beta-lactamase) inhibitor. It is a conjugate acid of a clavulanate.
The molecule <smiles>O1[C@@H]([C@@H](O)[C@H](O)[C@@H](O)[C@@H]1OC2=C(CCC(O)(C)C)C=3OC=C(C(=O)C3C(O)=C2)C4=CC(OC)=C(OC)C=C4)CO</smiles> is 5,7-Dihydroxy-3',4'-dimethoxy-8-(3-hydroxy-3-methylbutyl)-isoflavone 7-glucoside. It is also related to or classified as acrovestone . It is also related to or classified as isoflavonoid.
The molecule <smiles>C[C@@H]1C[C@@H]([C@@]2([C@@H]([C@@]1(C)C[C@@H](C3=CC(=O)OC3)O)CCC[C@]24CO4)COC(=O)C)OC(=O)C</smiles> is a diterpene lactone isolated from the whole plants of Ajuga ciliata. It has a role as a plant metabolite. It is a butenolide, an acetate ester, a diterpene lactone and a spiro-epoxide.
The molecule <smiles>O1C([C@@H](O)[C@H](O)C(O)[C@@H]1OC=2C=C(C3OC=4C(C(=O)C3)=C(O)C=C(OC)C4)C=CC2OC)CO</smiles> is Persicogenin 3'-glucoside. It is also related to or classified as glycoside . It is also related to or classified as flavonoids.
The molecule <smiles>O=c1oc2ccccc2c2ccccc12</smiles> is A benzochromenone that is 6H-dibenzo[b,d]pyran substituted by an oxo group at position 6. It has the role of plant metabolite. It is also related to or classified as benzochromenone.
The molecule <smiles>C1=C(C=C(C(=C1)OC2=CC=C(C(=C2)C(=O)[N-]S(C)(=O)=O)[N+]([O-])=O)Cl)C(F)(F)F</smiles> is an organic nitrogen anion resulting from the removal of a proton from the N-sulfonylcarboxamide moiety of fomesafen. It is also related to or classified as organic nitrogen anion.
The molecule <smiles>CN1C2=CC=CC=C2C(C3=CC=CC=C31)C(=O)NCCC(=O)O</smiles> is a beta-alanine derivative obtained by formal condensation of the carboxy group of (10-methyl-9,10-dihydroacridin-9-yl)carboxylic acid with the amino group of beta-alanine. It has a role as a hapten. It is a member of acridines and a beta-alanine derivative.
The molecule <smiles>OC(=O)\C=C\C=C\[C@H](CC)C</smiles> is Dendryphiellic acid A. It is also related to or classified as medium-chain fatty acid .
The molecule <smiles>C=1(C2=C(C=C(C1Cl)OC)OC(C3=C2C=C(C=C3O)O)=O)C</smiles> is an organic heterotricyclic compound that is 6H-benzo[c]chromen-6-one substituted by a methyl group at position 1, chloro group at position 2, methoxy group at position 3, and by hydroxy groups at positions 7 and 9. It is a metabolite isolated from Hyalodendriella species. It has the role of fungal metabolite. Its functional parent is 6H-dibenzo[b,d]pyran-6-one.   It is also related to or classified as organochlorine compound . It is also related to or classified as organic hydroxy compound, aromatic ether, benzochromenone, organic heterotricyclic compound.
The molecule <smiles>CC1=CN2[C@H]3C[C@@H]([C@H](O3)COP(=O)(O[C@H]4C[C@H](N5[C@@H](C1=NC2=O)[C@@](C(=O)NC5=O)(C)O)O[C@@H]4CO)O)O</smiles> is a single-stranded DNA oligonucleotide consisting of two thymidine molecules linked (3'->5') and also with a C6-C4 bond. It results from irradiation at 254 nm of normal dTpT (PDB entry: 1EHL).
The molecule <smiles>CCCC(=O)OP([O-])([O-])=O</smiles> is dianion of butanoyl phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C1OC(COP(O)(=O)O)([C@H]([C@H]([C@@H]1O)O)O)O</smiles> is A ketohexose monophosphate that is D-tagatopyranose in which the phosphono substituent is located at position 1. Its functional parent is D-tagatopyranose. It is a conjugate acid of D-tagatopyranose 1-phosphate(2-). It is also related to or classified as ketohexose monophosphate.
The molecule <smiles>C[C@@H]1O[C@@H](C[C@](C)(N)[C@H]1O)OP(O)(=O)OP(O)(=O)OC[C@H]1O[C@H](C[C@@H]1O)n1cc(C)c(=O)[nH]c1=O</smiles> is A dTDP-sugar having beta-L-4-epi-vancosamine as the sugar component. It is a conjugate acid of dTDP-beta-L-4-epi-vancosamine(1-). It is also related to or classified as dTDP-sugar .
The molecule <smiles>CCCCCCCCCCCCCCCCCCCCCCCCCCCC</smiles> is A straight-chain alkane containing 28 carbon atoms. It has the role of plant metabolite. It is also related to or classified as long-chain alkane .
The molecule <smiles>C[Pb](C)(C)C</smiles> is tetramethyllead. It has the role of NMR chemical shift reference compound. It is also related to or classified as organolead compound.
The molecule <smiles>C([C@@H](C(=O)O)NC(=O)CN)O</smiles> is a dipeptide composed of glycine and L-serine joined by a peptide linkage. It has a role as a metabolite. It derives from a glycine and a L-serine.
The molecule <smiles>O[C@H]1[C@H](Oc2cc(O)cc(O)c2C1=O)c1ccc(O)c(O)c1</smiles> is A taxifolin that has (2R,3S)-configuration. It has the role of metabolite. It is also related to or classified as taxifolin .
The molecule <smiles>[C@]12(CC[C@@]([C@@]1(CC3=C(O2)[C@@H]4C[C@](C3=O)(CO4)O)[H])([H])[C@@](CO)(O)C)C</smiles> is A meroterpenoid found in Guignardia and Fusarium species and shown to exhibit inhibitory activity against Candida albicans growth. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as tertiary alpha-hydroxy ketone . It is also related to or classified as primary alcohol .    It is also related to or classified as tertiary alcohol . It is also related to or classified as triol, organic heterotetracyclic compound, meroterpenoid, organic hydroxy compound.
The molecule <smiles>O1C23C4C5(C(C2C(C(O)CC3O)(C1=O)C)C(O)=O)CC(C(O)C4)C(C5)=C</smiles> is Gibberellin A55. It is also related to or classified as C19-gibberellin, gibberellin monocarboxylic acid.
The molecule <smiles>CC/C=C\\C/C=C\\CC1C(O1)C/C=C\\C/C=C\\CCCC(=O)[O-]</smiles> is an EpETE(1-) that is the conjugate base of (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid, obtained by deprotonation of the carboxy group; major species at pH 7.3. It derives from an all-cis-5,8,11,14,17-icosapentaenoate. It is a conjugate base of a (5Z,8Z,14Z,17Z)-11,12-epoxyicosatetraenoic acid.
The molecule <smiles>O(CC(N)C)C1=C(C=C(O)C=C1C)C</smiles> is p-hydroxymexiletine. It is also related to or classified as phenols . It is also related to or classified as aromatic ether.
The molecule <smiles>C[C@H]1[C@H]([C@H]([C@@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O[C@H]3[C@@H]([C@H]([C@H]([C@H](O3)CO)O)O[C@@]4(C[C@@H]([C@H]([C@@H](O4)[C@@H]([C@@H](CO)O)O)NC(=O)C)O)C(=O)O)O)NC(=O)C)O[C@H]5[C@H]([C@H](O[C@H]([C@@H]5O)O[C@@H]6[C@H](O[C@H]([C@@H]([C@H]6O[C@H]7[C@H]([C@@H]([C@@H]([C@@H](O7)C)O)O)O)NC(=O)C)O)CO)CO)O)CO)O)O)O</smiles> is a branched amino heptasaccharide consisting of a linear sequence of N-acetyl-alpha-neuraminyl, beta-D-galactosyl, N-acetyl-beta-D-glucosaminyl, beta-D-galactosyl and N-acetyl-beta-D-glucosamine residues linked respectively (2->3), (1->3), (1->3) and (1->3), to each N-acetyl-beta-D-glucosamine residue of which is also linked an alpha-L-fucosyl residue, (1->4)-linked to the reducing-end residue and (1->3)-linked to the mid-chain one. It has a role as an epitope. It is an amino heptasaccharide and a glucosamine oligosaccharide.
The molecule <smiles>[Lu+3]</smiles> is lutetium(3+). It is also related to or classified as monoatomic trication . It is also related to or classified as lutetium molecular entity.
The molecule <smiles>O=C1OC(C2=C(C3=CC=CC=C3)C=C(O)C=4C2=CC=CC4O)=CC(=C1CC=5C(=O)OC([C@@H]6C7=C(C(O)=CC=C7)C(=O)C[C@]6(O)C8=CC=CC=C8)=CC5O)O</smiles> is Wailupemycin I. It is also related to or classified as benzenes, naphthalenes, ring assembly.
The molecule <smiles>C(CCN(CCCN)CCCN)CNCCCN</smiles> is a polyazaalkane that is spermine in which the amino hydrogen at postion 4 is replaced by a 3-aminopropyl group It has a role as a bacterial metabolite. It is a polyazaalkane, a primary amino compound and a tertiary amino compound. It derives from a spermine. It is a conjugate acid of a N(4)-aminopropylspermine(5+).
The molecule <smiles>C1=CC=CC=C1C[C@@H](C(O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> is A synthetic phenylalanine derivative consisting of a 1:1 diatereoisomeric mixture of ochratoxin A and its isochromenyl C-3 epimer. It has the role of hapten. It is also related to or classified as (S)-(+)-allantoin . It is also related to or classified as monocarboxylic acid amide .   It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as isochromanes, diastereoisomeric mixture, phenylalanine derivative.
The molecule <smiles>CC1=C(C=CC(=C1)CN2C=NC3=C2C[C@H](N(C3)C(=O)C(C4=CC=CC=C4)C5=CC=CC=C5)C(=O)O)N(C)C</smiles> is an imidazopyridine consisting of 4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine having 4-(dimethylamino)-3-methylbenzyl, diphenylacetyl and carboxy and groups at positions 1, 5 and 6 respectively It has a role as a vasoconstrictor agent, an endothelin receptor antagonist and an angiotensin receptor antagonist.
The molecule <smiles>OC(=O)CC(N)CCC</smiles> is 3-Aminocaproic acid. Its functional parent is beta-amino acid. It is also related to or classified as organonitrogen compound, organooxygen compound.
The molecule <smiles>C=CCO[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H]2CO[C@@]3(C[C@H]([C@H]([C@H](O3)[C@@H](CO)O)O)O)C(=O)O2)O)O)C(=O)[O-].[Na+]</smiles> is the sodium salt of a carbohydrate lactone formed from alpha-Kdo-(2->8)-alpha-Kdo-OAll by lactone formation between the carboxy group of the non-reducing alpha-Kdo residue and O-7 of the alpha-Kdo-OAll residue. It contains an alpha-Kdo-(2->8)-alpha-Kdo-OAll(1-) II(1),I(7)-lactone.
The molecule <smiles>CC(C)=CCc1c([O-])cc(O)c2C(=O)C(COc12)c1ccc(O)cc1O</smiles> is the oxoanion obtained by selective deprotonation of the 7-hydroxy group of kievitone; major species at pH 7.3. It is also related to or classified as flavonoid oxoanion.
The molecule <smiles>CC(C)CCCC(C)CCCC(C)CCCC(C)C(C(=O)O)O</smiles> is an alpha-hydroxy fatty acid formed from phytanic acid by bacterial cytochrome P450; and also formed in human peroxisomal disorders. It derives from a phytanic acid.
The molecule <smiles>C12=C3C(=CC=C1[C@]4(C5=C([C@@]2([C@H](CC3=O)O)[H])C=CC(=C5C(C[C@@H]4O)=O)O)[H])O</smiles> is an organic polycyclic compound that is 1,2,6b,7,8,12b-hexahydroperylene-3,9-dione which is substituted at positions 1, 4, 7, and 10 by hydroxy groups (the all-S isomer). It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as phenols . It is also related to or classified as secondary alcohol . It is also related to or classified as organic polycyclic compound, aromatic ketone.
The molecule <smiles>CC1=CC=C(C=C1)S(O)(=O)=O.C[C@H]1CC[C@H](CN1C(=O)C=C)NC1=C2C=CNC2=NC=N1</smiles> is an organosulfonate salt obtained by combining equimolar amounts of ritlecitinib and 4-toluenesulfonic acid. It is a kinase inhibitor, developed by Pfizer for the treatment of severe alopecia areata in adults and adolescents 12 years and older. It has the role of anti-inflammatory drug. It has the role of immunosuppressive agent. It has the role of antirheumatic drug. It has the role of dermatologic drug. It has the role of EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is also related to or classified as organosulfonate salt.
The molecule <smiles>C[C@H]1OC(OP([O-])(=O)OP([O-])(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)n2ccc(N)nc2=O)[C@@H](O)C[C@@H]1O</smiles> is dianion of CDP-3,6-dideoxy-D-mannose arising from deprotonation of the diphosphate OH groups; major species at pH 7.3. It is also related to or classified as nucleotide-sugar oxoanion.
The molecule <smiles>Cc1cc2ncn([C@H]3O[C@H](COP([O-])([O-])=O)[C@@H](O)[C@H]3O)c2cc1C</smiles> is dianion of alpha-ribazole 5'-phosphate arising from deprotonation of the phosphate OH groups; major species at pH 7.3. It is also related to or classified as organophosphate oxoanion.
The molecule <smiles>C[C@@H]1[C@H](C[C@H]([C@H](O1)OP(=O)(O)OP(=O)(O)OC[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=CC(=NC3=O)N)O)O)O)O</smiles> is a CDP-3,6-dideoxy-D-glucose in which the anomeric centre of the pyranose fragment has alpha-configuration. It is a conjugate acid of a CDP-3,6-dideoxy-alpha-D-glucose(2-).
The molecule <smiles>C1[C@]2([C@@]3([C@](CC1)(C(O[C@@H]3[C@H]([C@]4(C2=CC(OC4)=O)O)O)=O)C)[H])C</smiles> is A tetracyclic diterpenoid that is decahydro-4H,9H-[2]benzofuro[7,1-fg]isochromene-4,9-dionewhich is substituted by methyl groups at the 3a and 10b positions and by hydroxy groups at the 6 and 6a positions. A tetranorlabdane diterpenoid isolated from isolated from the solid fermentation products of Botryosphaeria sp. P483 that exhibits antifungal activity. It has the role of antifungal agent. It has the role of fungal metabolite. It is also related to or classified as delta-lactone . It is also related to or classified as organic heterotetracyclic compound, tetracyclic diterpenoid.
The molecule <smiles>C1=C(N=C[N-]1)C[C@@H](C(=O)[O-])N</smiles> is the L-enantiomer of histidinate(2-). It has a role as an Escherichia coli metabolite and a Saccharomyces cerevisiae metabolite. It is a conjugate base of a L-histidinate(1-). It is an enantiomer of a D-histidinate(2-).
The molecule <smiles>O[C@@H]1C=CC=C([C@H]1C([O-])=O)C(=O)CCC([O-])=O</smiles> is dicarboxylate anion of (1R,6R)-2-succinyl-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid. It is also related to or classified as dicarboxylic acid dianion .
The molecule <smiles>[H][C@]1([C@H](C)CCC[C@H](C)CO)[C@@H](O)[C@H](O)C2[C@]1(C)CCC1[C@@]3(C)CC[C@H](O)CC3[C@H](O)[C@@H](O)[C@@]21O</smiles> is (9xi,14xi,25S)-cholestane-3beta,6beta,7alpha,8,15alpha,16beta,26-heptol. It has the role of animal metabolite. It has the role of marine metabolite.  It is also related to or classified as 16beta-hydroxy steroid . It is also related to or classified as 3beta-hydroxy steroid . It is also related to or classified as 7alpha-hydroxy steroid .   It is also related to or classified as 15alpha-hydroxy steroid . It is also related to or classified as 8-hydroxy steroid, 6beta-hydroxy steroid, 26-hydroxy steroid.
The molecule <smiles>COc1cc(O)c2C(=O)[C@H](COc2c1)c1ccc(O)cc1OC</smiles> is A  hydroxyisoflavanone that is (3S)-isoflavanone substituted by hydroxy groups at positions 5 and 4' and methoxy groups at positions 7 and 2' respectively. It has been isolated from Crotalaria lachnophora. It has the role of plant metabolite. Its functional parent is (3S)-isoflavanone. It is also related to or classified as hydroxyisoflavanone, methoxyisoflavanone.
The molecule <smiles>O1[C@@]2([C@@]([C@@]3([C@]([C@]4([C@@]([C@@]5([C@@](CC4)(C[C@H](O)[C@H](OC(=O)C)C5)[H])C)([C@@H](O)C3)[H])[H])(C2)[H])C)([C@@](O)([C@@]16OC([C@H](C6)C)(C)C)C)[H])[H]</smiles> is Hippurin-1. It is also related to or classified as steroid . It is also related to or classified as oxaspiro compound.
The molecule <smiles>C1CC(=O)N(C1=O)OC(=O)C2=CC3=CC(=C(C(=C3OC2=O)F)O)F</smiles> is an N-hydroxysuccinimide ester derived from 6,8-difluoro-7-hydroxycoumarin-3-carboxylic acid (pacific blue). A fluorescent dye of excitation wavelength 403 nm and emission wavelength 455 nm. It has a role as a fluorochrome. It is a hydroxycoumarin, an organofluorine compound and a N-hydroxysuccinimide ester. It derives from a pacific blue.
The molecule <smiles>ClC1=C(OC)C(=C(O)C(=C1C)Cl)[C@H]2C3=C(C(O)=CC(=C3C[C@@H]2C(O)(C)C)O)C=O</smiles> is (+)-pestalachloride E. It is also related to or classified as phenols . It is also related to or classified as methoxybenzenes.
The molecule <smiles>[C@@]12([C@@]3(C(=C[C@@H]4[C@@]2([H])[C@](CCC1)(C(O4)=O)C)C[C@](CC3)(CCOS(O)(=O)=O)C)[H])C</smiles> is an organic heterotetracyclic compound that is isopimarane in which a hydrogen at position 2 of the 13-ethyl substituent has been replaced by a (sulfooxy) group, a double bond has been introduced at the 7-8 position, and the beta-methyl group at position 4 has been oxidised to the corrsponding carboxy group and coupled to position 6 to give a gamma-lactone. Isolated from an avendophytic fungus, Xylaria sp. YM 311647, obtained from Azadirachta indica, it shows potent inhibitory activity against C. albicans and Pyricularia oryzae. It has the role of antifungal agent. It has the role of fungal metabolite.   It is also related to or classified as diterpene . It is also related to or classified as gamma-lactone . It is also related to or classified as isopimarane diterpenoid, organic sulfate, organic heterotetracyclic compound.
The molecule <smiles>C(CNC(=O)N)C(=O)O</smiles> is a beta-alanine derivative that is propionic acid bearing a ureido group at position 3. It has a role as a metabolite and a mouse metabolite. It derives from a propionic acid. It is a conjugate acid of a N-carbamoyl-beta-alaninate.
The molecule <smiles>COC[C@@H]1[C@@H]([C@H]([C@@H](O1)OC2=C3COC(=O)C3=C(C4=CC(=C(C=C42)OC)OC)C5=CC6=C(C=C5)OCO6)OC)OC</smiles> is a member of the class of cleistanthins that is cleistanthin A in which the 3,4-di-O-methyl-D-xylopyranosyl group is replaced by a 2,3,4-tri-O-methyl-D-xylofuranosyl group. It is a member of cleistanthins and a monosaccharide derivative.
The molecule <smiles>CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.CC(O)=O.[H][C@@]12CCCN1C(=O)[C@@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC2=O)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CC1=CC2=C(C=CC=C2)C=C1)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1=CC=C(F)C=C1</smiles> is A acetate salt obtained by combining motixafortide  with six molar equivalents of acetic acid. It is a drug that was approved for use in combination with filgrastim to mobilize hematopoietic stem cells for collection and subsequent autologous transplantation in patients with multiple myeloma. It has the role of C-X-C chemokine receptor type 4 antagonist. It has the role of antineoplastic agent. It has the role of apoptosis inducer. It is also related to or classified as acetate salt.
The molecule <smiles>CCCCC/C=C\\C/C=C\\C/C=C\\C/C=C\\CCCCC[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 a 3-hydroxy fatty acyl-CoA that results from the formal condensation of the thiol group of coenzyme A with the carboxy group of (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoic acid. It is a (R)-3-hydroxyacyl-CoA, a 3-hydroxy fatty acyl-CoA, an unsaturated fatty acyl-CoA and a very long-chain fatty acyl-CoA. It is a conjugate acid of a (3R,9Z,12Z,15Z,18Z)-3-hydroxytetracosatetraenoyl-CoA(4-).
The molecule <smiles>C1=CC=CC=C1C[C@@H](C(NCCCCCC(O)=O)=O)NC(=O)C2=CC(=C3C(=C2O)C(OC(C3)C)=O)Cl</smiles> is A synthetic phenylalanine derivative derived formally from the mycotoxin ochratoxin A by amide formation between its carboxy group and 6-aminohexanoic acid. It has the role of hapten. Its functional parent is ochratoxin A. It is also related to or classified as monocarboxylic acid amide . It is also related to or classified as organochlorine compound .   It is also related to or classified as N-acyl-L-phenylalanine . It is also related to or classified as isochromanes, diastereoisomeric mixture, phenylalanine derivative.
The molecule <smiles>CC(\C=C\[C@]1(O)[C@@]2(C)CO[C@]1(C)CC(=O)C2)=C\C([O-])=O</smiles> is A monocarboxylic acid anion that is the conjugate base of phaseic acid; major species at pH 7.3. It is also related to or classified as monocarboxylic acid anion .
The molecule <smiles>C(CC[NH+]=C(N)N)C[NH+]=C(N)N</smiles> is dication of 1,4-diguanidinobutane arising from deprotonation of both guanidino groups; major species at pH 7.3. It is a conjugate acid of a 1,4-diguanidinobutane.
The molecule <smiles>CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O[C@H]3[C@H]([C@H]([C@@H]([C@H](O3)CO[C@@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O[C@@H]7[C@@H]([C@H]([C@H]([C@H](O7)CO)O)O)O)O)O)NC(=O)C)O)O[C@@H]8[C@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)O)O)NC(=O)C)O)O)NC(=O)C)O</smiles> is an amino oligosaccharide that is an undecasaccharide derivative in which two alpha-D-galactosyl-(1->4)-beta-D-galactosyl-(1->3)-N-acetyl-beta-D-glucosaminyl-(1->2)-alpha-D-mannosyl tetrasaccharide chains are linked (1->3) and (1->6) to the mannose residue of a beta-D-mannosyl-(1->4)-N-acetyl-beta-D-glucosaminyl-(1->4)-N-acetyl-beta-D-glucosamine trisaccharide. It is an amino oligosaccharide and a glucosamine oligosaccharide.
The molecule <smiles>O1C(CC(=O)C2=C1C=C(O)C=C2OC)C3=CC=C(O)C=C3</smiles> is Naringenin 5-methyl ether. It is also related to or classified as ether . It is also related to or classified as flavonoids.
The molecule <smiles>O.O.O.O.O.O.[O-]S(=O)(=O)[O-].[Cu+2]</smiles> is a hydrate that is the hexahydrate form of copper(2+) sulfate. It is a hydrate and a metal sulfate. It contains a copper(II) sulfate.