JAZL/ChemGist-CHON huggingface dataset:
Compound: Pirisudanol
SMILES: O=C(OCc1c(c(O)c(C)nc1)CO)CCC(=O)OCCN(C)C
InChIKey: KTOAWCPDBUCJED-UHFFFAOYSA-N
Synonyms: Pirisudanol, Pyrisuccideanol, 33605-94-6, Pirisudanolum, W618Z2SMVL, DTXSID60187301, pirisudanolo, RefChem:929348, DTXCID30109792, N06BX08, 1-(2-(Dimethylamino)ethyl) 4-((5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridinyl)methyl) butanedioate, 1-(2-(dimethylamino)ethyl) 4-(5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl)methyl butanedioate, 251-591-9, Pirisudanol [INN], Pirisudanol (INN), 1-O-[2-(dimethylamino)ethyl] 4-O-[[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl] butanedioate, UNII-W618Z2SMVL, Pirisudanolum [INN-Latin], EINECS 251-591-9, PYRISUCCIDEANOL [MI], SCHEMBL49261, PIRISUDANOL [WHO-DD], CHEMBL2104859, CHEBI:135442, KTOAWCPDBUCJED-UHFFFAOYSA-N, DB13412, NS00029512, D07347, Q7198015, 2-(Dimethylamino)ethyl(5-hydroxy-4-(hydroxymethyl)-6-methyl-3-pyridyl)methyl succinate, 2-(dimethylamino)ethyl [5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methyl butanedioate
Theoretical properties:
molecular_formula: C16H24N2O6
molecular_weight: 340.37 g/mol
exact_mass: 340.16343649 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 24
topological_polar_surface_area: 109 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pirisudanol is a member of pyridines.
chembl: PIRISUDANOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pirisudanol (Mentis, Menthen, Mentium, Nadex, Nadexen, Nadexon, Pridana, Stivane), also known as pyrisuccideanol, is the succinic acid ester of pyridoxine (a form of vitamin B6) and of deanol (DMAE). It has been used in Europe in the treatment of mild cognitive impairment as well as fatigue and depression.
Compound: Prolintane
SMILES: N1(C(Cc2ccccc2)CCC)CCCC1
InChIKey: OJCPSBCUMRIPFL-UHFFFAOYSA-N
Synonyms: Prolintane, Prolintan, 493-92-5, 1-(1-phenylpentan-2-yl)pyrrolidine, 1-Phenyl-2-pyrrolidinylpentane, Prolintano, Prolintanum, 1-(alpha-Propylphenethyl)pyrrolidine, Pyrrolidine, 1-(1-benzylbutyl)-, Pyrrolidine, 1-(1-(phenylmethyl)butyl)-, EM4YZW677H, Pyrrolidine, 1-[1-(phenylmethyl)butyl]-, phenylpyrrolidinylpentan, RefChem:868592, N06BX14, 207-784-5, Phenylpyrrolidinopentane, 1-(1-Benzylbutyl)pyrrolidine, Catovit, 1-(.alpha.-Propylphenethyl)pyrrolidine, 1-[1-(Phenylmethyl)butyl] pyrrolidine, Pyrrolidine, 1-(.alpha.-propylphenethyl)-, Prolintane [INN:BAN], Prolintanum [INN-Latin], Prolintano [INN-Spanish], NSC169914, EINECS 207-784-5, UNII-EM4YZW677H, BRN 0144260, 1-(.alpha.-Propylphenethyl)pyrrolidine hydrochloride, Catovit (Salt/Mix), Vilescon (Salt/Mix), Pyrrolidine, 1-(alpha-propylphenethyl)-, PROLINTANE [MI], PROLINTANE [INN], Prolintane(*hydrochloride*), SP-732 (Salt/Mix), PROLINTANE [WHO-DD], SCHEMBL54523, 5-20-01-00188 (Beilstein Handbook Reference), 1-(1-Benzylbutyl)pyrrolidine-, 1-(1-Benzylbutyl)-Pyrrolidine, CHEMBL2111047, 1-(1-Benzylbutyl)pyrrolidine #, DTXSID70862031, CHEBI:134898, 1-Phenyl-2-N-pyrrolidinopentane-, Prolintane hydrochloride (Salt/Mix), 1-(1-Phenyl-2-pentanyl)pyrrolidine, 1-(alpha-Propylphenethyl)-Pyrrolidine, DB13438, FP34966, 1-[1-(Phenylmethyl)butyl]-Pyrrolidine, NS00006969, Q1653730, Pyrrolidine, {1-[1-(phenylmethyl)butyl]-,} hydrochloride, Pyrrolidine, 1-(.alpha.-propylphenethyl)-, hydrochloride
Theoretical properties:
molecular_formula: C15H23N
molecular_weight: 217.35 g/mol
exact_mass: 217.183049738 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 153 °C
Descriptions:
pubchem: Prolintane is a member of amphetamines.
chembl: PROLINTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Prolintane is a central nervous system (CNS) stimulant and norepinephrine–dopamine reuptake inhibitor (NDRI) of the phenylalkylpyrrolidine family developed in the 1950s. Being an amphetamine derivative, it is closely related in chemical structure to other drugs such as pyrovalerone, MDPV, and propylhexedrine, and has a similar mechanism of action. Many cases of prolintane abuse have been reported.
Under the brand name Katovit, prolintane was commercialized by the Spanish pharmaceutical company FHER until 2001. It was most often used by students and workers as a stimulant to provide energy and increase alertness and concentration. Prolintane and substituted prolintane analogs (fluoro and methyl) show DAT and NET inhibition in the low nano molecular range, which is consistent with NDRI psychostimulants such a methylphenidate. In addition 4-substituted analogs have SERT inhibition which correlates with amphetamine SAR such as fenfluramine.
Compound: N-Acetyl-DL-leucine
SMILES: O=C(O)C(NC(=O)C)CC(C)C
InChIKey: WXNXCEHXYPACJF-UHFFFAOYSA-N
Synonyms: N-Acetyl-DL-leucine, Acetylleucine, 99-15-0, 2-acetamido-4-methylpentanoic acid, Acetileucina, Acetyl-DL-leucine, Acetylleucinum, Acetylleucine, dl-, NSC-122020, K76S41V71X, NSC-758152, RefChem:109167, N07CA04, 202-734-9, Ac-DL-Leu-OH, Tanganil, Acetylleucine [INN], (R,S)-N-Acetylleucin, L-Leucine, N-acetyl-, N-Acetyl-D,L-leucine, DL-Leucine, N-acetyl-, Acetylleucine (INN), F0777-0821, Acetileucina [Spanish], Acetylleucinum [Latin], SR-01000391875, 2-(acetylamino)-4-methylpentanoic acid, UNII-K76S41V71X, Acetyl DL-leucine, 2-acetylamino-4-methylvaleric acid, N-Acetylleucine #, Tanganil (TN), EINECS 202-734-9, N-Acethy-D-leucine, MFCD00026498, RP 7452, ACETYLLEUCINE [MI], Acetylcysteine Impurity 59, Leucine, N-acetyl-, DL-, Oprea1_806534, MLS002207045, orb321892, ACETYLLEUCINE [MART.], SCHEMBL282371, ACETYLLEUCINE [WHO-DD], orb1308765, SCHEMBL9447307, CHEMBL1875805, CHEBI:166830, HMS1607L21, HMS5083N03, SMSSF-0439180, HY-B1442, 2-acetamido-4-methyl-pentanoic acid, BBL012196, EBC-46235, NSC122020, NSC203436, NSC206311, NSC206316, STK803086, AKOS000132161, AKOS016039425, CS-4647, DB13226, FA48956, FD20065, NSC 122020, NSC 758152, NSC-203436, NSC-206311, AC-24095, AS-14331, SMR001306703, SY062212, (RS)-Ac-2-amino-4-methyl-pentanoic acid, DB-041428, DB-044961, DB-057761, A0097, EU-0067605, NS00126509, ST50170923, D07350, EN300-297596, M03064, F794135, Q2823840, SR-01000391875-1, SR-01000391875-2, SR-01000391875-3, Z56755951
Theoretical properties:
molecular_formula: C8H15NO3
molecular_weight: 173.21 g/mol
exact_mass: 173.10519334 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-acetyl-leucine is a N-acetyl-amino acid and a leucine derivative.
chembl: ACETYLLEUCINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Acetylleucine (N-acetyl-leucine) is a modified leucine amino acid.
Two forms are commercialized: N-acetyl-DL-leucine (sold under the brand Tanganil, among others, and used in the treatment of vertigo) and N-acetyl-L-leucine (levacetylleucine, sold under the brand name Aqneursa, and used for the treatment of neurological manifestations of Niemann-Pick disease type C).
Compound: Tirilazad
SMILES: O=C1C=C2[C@](C3=CC[C@@]4([C@@H](C(=O)CN5CCN(c6nc(nc(c6)N7CCCC7)N8CCCC8)CC5)[C@@H](C[C@H]4[C@@H]3CC2)C)C)(C)C=C1
InChIKey: RBKASMJPSJDQKY-RBFSKHHSSA-N
Synonyms: Tirilazad, 110101-66-1, Tirilazadum, U 74006, YD064E883I, U-74006, DTXSID30869521, RefChem:190127, N07XX01, DTXCID801514961, (2S,10S,11S,13R,14S,15S)-14-(2-(4-(2,6-bis(pyrrolidin-1-yl)pyrimidin-4-yl)piperazin-1-yl)acetyl)-2,13,15-trimethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadeca-1(17),3,6-trien-5-one, Tirilazadmesylate, (8S,10S,13S,14S,16R,17S)-17-[2-[4-(2,6-dipyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]acetyl]-10,13,16-trimethyl-6,7,8,12,14,15,16,17-octahydrocyclopenta[a]phenanthren-3-one, Tirilazad (INN), TIRILAZAD [INN], Tirilazad [INN:BAN], Tirilazadum [INN-Latin], UNII-YD064E883I, TIRILAZAD [MI], TIRILAZAD [VANDF], TIRILAZAD [WHO-DD], SCHEMBL483318, orb1983297, CHEMBL1630578, CHEBI:135853, RBKASMJPSJDQKY-RBFSKHHSSA-N, DB13050, DA-68205, Pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-di-1-pyrrolidinyl-4-pyrimidinyl)erazinyl)-16-methyl-, (16alpha)-, HY-132280, CS-0182791, NS00072508, D08606, Q7809222, 16alpha-methyl-21-[4[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1-piperazinyl]pregna-1,4,9(11)-triene-3,20-dione, 16alpha-methyl-21-[4[2,6-bis(1-pyrrolidinyl)-4-pyrimidinyl]-1piperazinyl]pregna-1,4,9(11)-triene-3,20-dione, 21-(4-(2,6-DI-1-PYRROLIDINYL-4-PYRIMIDINYL)-1-PIPERAZINYL)-16.ALPHA.-METHYLPREGNA-1,4,9(11)-TRIENE-3,20-DIONE, 21-[4-(2,6-Di-1-pyrrolidinyl-4-pyrimidinyl)-1-piperazinyl]-16-methylpregna-1,4,9(11)-triene-3,20-dione, 21-{4-[2,6-Di(pyrrolidin-1-yl)pyrimidin-4-yl]piperazin-1-yl}-16alpha-methylpregna-1,4,9(11)-triene-3,20-dione, PREGNA-1,4,9(11)-TRIENE-3,20-DIONE, 21-(4-(2,6-DI-1-PYRROLIDINYL-4-PYRIMIDINYL)-1-PIPERAZINYL)-16-METHYL-, (16.ALPHA.)-
Theoretical properties:
molecular_formula: C38H52N6O2
molecular_weight: 624.9 g/mol
exact_mass: 624.41517492 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 6
heavy_atom_count: 46
topological_polar_surface_area: 72.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tirilazad is a corticosteroid hormone.
chembl: TIRILAZAD is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Tirilazad is a drug that has been proposed to treat acute ischaemic stroke. When tested on animal models, tirilazad protects brain tissue, and reduces brain damage. However, the drug failed to demonstrate efficacy in humans and may even worsen stroke-related outcomes.
Tirilazad is a 21-aminosteroid and belongs to the "Lazaroid" family of agents. The metabolite of tirilazad is called U-89678 [157744-31-5]. Other known lazaroids found in the data base include the following list of agents: U-74389G [153190-29-5], U-74500 [111640-85-8], U-75412E [130590-09-9] & U-87999 [177949-23-4]. The name comes from Lazarus — the biblical figure raised from the dead — because these compounds were thought to “bring cells back to life” after oxidative injury.
More recently Tirilazad has shown some promising results in treating traumatic brain inhury (TBI).
SMILES: O=C1N[C@H](CC2=N/C(=C\c3[nH]c(C[C@@H]4NC(=O)C(=C4CC)C)c(c3CCC(=O)O)C)/C(=C2C)CCC(=O)O)C(=C1CC)C
InChIKey: KDCCOOGTVSRCHX-YYVBKQGDSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A urobilin that consists of 3,18-diethyl-2,7,13,17-tetramethyl-1,4,5,15,16,19,22,24-octahydro-21<em>H</em>-biline-8,12-dipropanoic acid bearing two oxo substituents at positions 1 and 19 (the 4<i>S</i>,10<i>Z</i>,16<i>R</i>-iseomer).
Compound: INDAN
SMILES: c12c(cccc1)CCC2
InChIKey: PQNFLJBBNBOBRQ-UHFFFAOYSA-N
Synonyms: INDAN, Indane, 2,3-Dihydro-1H-indene, 496-11-7, Hydrindene, 1H-Indene, 2,3-dihydro-, Benzocyclopentane, Hydrindonaphthene, DTXSID4052132, H9SCX043IG, NSC-5292, DTXCID9030701, CHEBI:37911, RefChem:790887, 207-814-7, 2,3-Dihydroindene, 1,2-Hydrindene, Indene, 2,3-dihydro-, NSC 5292, MFCD00003795, CHEMBL370687, 56573-11-6, Indane (VAN), Dihydroindene, EINECS 207-814-7, UNII-H9SCX043IG, AI3-02275, Indan 10 microg/mL in Methanol, 16N, Indene,3-dihydro-, Indan, 95%, Indane (>90%), INDAN [MI], Indan, analytical standard, SCHEMBL2680, SCHEMBL9662, SCHEMBL21267, SCHEMBL23306, SCHEMBL23766, SCHEMBL24682, SCHEMBL157430, SCHEMBL347745, SCHEMBL379011, WLN: L56T&J, orb3029395, SCHEMBL1162574, SCHEMBL1162618, SCHEMBL1289715, SCHEMBL1374665, SCHEMBL1623564, SCHEMBL6719288, SCHEMBL7389674, SCHEMBL8036353, SCHEMBL8492495, SCHEMBL17044569, SCHEMBL17044597, SCHEMBL17044608, SCHEMBL17076592, SCHEMBL23805094, SCHEMBL29354295, MSK9077, NSC5292, PDK0238, STR04252, Tox21_303879, BDBM50167998, SBB060083, AKOS000121540, CS-W016586, EBC-613020, NCGC00357139-01, CAS-496-11-7, DB-051655, I0011, NS00002043, ST51046324, EN300-21168, D97393, F046831, Q420109, F0001-1290, InChI=1/C9H10/c1-2-5-9-7-3-6-8(9)4-1/h1-2,4-5H,3,6-7H
Theoretical properties:
molecular_formula: C9H10
molecular_weight: 118.18 g/mol
exact_mass: 118.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 9
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Indane is an ortho-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 oC) colourless liquid. It is an ortho-fused bicyclic hydrocarbon and a member of indanes.
chebi: An <em>ortho</em>-fused bicyclic hydrocarbon consisting of a benzene ring fused to a cyclopentane ring; a high-boiling (176 <small><sup>o</small></sup>C) colourless liquid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Vinzons officially the Municipality of Vinzons (Tagalog: Bayan ng Vinzons), is a municipality in the province of Camarines Norte, Philippines. According to the 2024 census, it has a population of 45,173 people.
The Calaguas Islands is under the jurisdiction of Vinzons.
SMILES: O=C1O[C@@H](CC=CC=C[C@H](O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](C1)O)OC)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](OC(=O)CCC)[C@@](C3)(OC(=O)CC)C)C)[C@@H]([C@H]2O)N(C)C)C)CC=O)C)C
InChIKey: VYWWNRMSAPEJLS-RVPGWPFOSA-N
Theoretical properties:
molecular_formula: C42H69NO15
molecular_weight: 828.0 g/mol
exact_mass: 827.46672049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 15
heavy_atom_count: 58
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1O[C@@H](CC=CC=C[C@H](OC(=O)C)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](C1)OC(=O)CC)OC)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](OC(=O)CC)[C@@](C3)(OC(=O)C)C)C)[C@@H]([C@H]2O)N(C)C)C)CC=O)C)C
InChIKey: GQNZGCARKRHPOH-UEZYHSOPSA-N
Theoretical properties:
molecular_formula: C45H71NO17
molecular_weight: 898.0 g/mol
exact_mass: 897.47219980 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 18
heavy_atom_count: 63
topological_polar_surface_area: 218 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: NCGC00016981-01
SMILES: O=C1O[C@@H]([C@@H]([C@H](OC(=O)C)[C@H](C(=O)[C@]2(OC2)C[C@@H]([C@@H]([C@H]([C@@H]([C@H]1C)O[C@@H]3O[C@H]([C@H](OC(=O)C)[C@H](C3)OC)C)C)O[C@@H]4O[C@@H](C[C@@H]([C@H]4OC(=O)C)N(C)C)C)C)C)C)C
InChIKey: LQCLVBQBTUVCEQ-MCQAQMIOSA-N
Synonyms: NCGC00016981-01, SCHEMBL125070, DTXCID703721, CHEMBL3184460, Tox21_110723, 2'',4',11-Triacetate oleandomycin, CAS-2751-09-9, (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)oxy]-14-{[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-5,7,8,11,13,15-hexamethyl-4,10-dioxo-1,9-dioxaspiro[2.13]hexadec-6-yl acetate, 1,9-Dioxaspiro[2.13]hexadecane-4,10-dione, 12-[(4-O-acetyl-2,6-dideoxy-3-O-methyl-.alpha.-L-arabino-hexopyranosyl)oxy]-6-(acetyloxy)-14-[[2-O-acetyl-3,4,6-trideoxy-3-(dimethylamino)-.beta.-D-xylo-hexopyra nosyl]oxy]-5,7,8,11,13,15-hexamethyl-, (3S,5R,6S,7S,8R,11R,12S,13R,14S,15S)-
Theoretical properties:
molecular_formula: C41H67NO15
molecular_weight: 814.0 g/mol
exact_mass: 813.45107043 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 12
heavy_atom_count: 57
topological_polar_surface_area: 184 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A semi-synthetic macrolide antibiotic obtained by acetylation of the three free hydroxy groups of oleandomycin. Troleandomycin is only found in individuals that have taken the drug.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C1O[C@@H](CC=CC=C[C@H](O)[C@@H](C[C@@H]([C@@H](C([C@@H](C1)OC(=O)C)OC)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@@H](OC(=O)CC(C)C)[C@@](C3)(O)C)C)[C@@H]([C@H]2O)N(C)C)C)CC=O)C)C
InChIKey: XJSFLOJWULLJQS-WJBNFFGSSA-N
Theoretical properties:
molecular_formula: C42H69NO15
molecular_weight: 828.0 g/mol
exact_mass: 827.46672049 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 14
heavy_atom_count: 58
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic produced by certain strains of <em>Streptomyces narbonensis</em> var. <em>josamyceticus</em>.
Compound: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside
SMILES: O=C1O[C@@H]([C@@H]([C@H](O)[C@H](C(=O)[C@]2(OC2)C[C@@H]([C@@H]([C@H]([C@@H]([C@H]1C)O[C@@H]3O[C@H]([C@H](O)[C@H](C3)OC)C)C)O[C@@H]4O[C@@H](C[C@@H]([C@H]4O)N(C)C)C)C)C)C)C
InChIKey: RZPAKFUAFGMUPI-KGIGTXTPSA-N
Synonyms: (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadec-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside, ZIO, SCHEMBL3716, RKL10097, SBI-0051589.P002, Q27467992, (3S,5R,6S,7R,8R,11R,12S,13R,14S,15S)-6-Hydroxy-5,7,8,11,13,15-hexamethyl-4,10-dioxo-14-{[3,4,6-trideoxy-3-(dimethylamino)-beta-D-xylo-hexopyranosyl]oxy}-1,9-dioxaspiro[2.13]hexadecan-12-yl 2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranoside, (3S,5S,6S,7R,8S,9R,12R,13R,14S,15R)-6-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-14-hydroxy-8-[(2R,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-5,7,9,12,13,15-hexamethyl-1,11-dioxaspiro[2.13]hexadecane-10,16-dione
Theoretical properties:
molecular_formula: C35H61NO12
molecular_weight: 687.9 g/mol
exact_mass: 687.41937638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 6
heavy_atom_count: 48
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: NS00073747
SMILES: O=C1O[C@@H](CC=CC=C[C@H](O)[C@@H](C[C@@H]([C@@H]([C@H]([C@@H](C1)OC(=O)CC)OC)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](OC(=O)CC)[C@@](C3)(O)C)C)[C@@H]([C@H]2O)N(C)C)C)CC=O)C)C
InChIKey: DMUAPQTXSSNEDD-LDWAKBATSA-N
Synonyms: NS00073747
Theoretical properties:
molecular_formula: C41H67NO15
molecular_weight: 814.0 g/mol
exact_mass: 813.45107043 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 14
heavy_atom_count: 57
topological_polar_surface_area: 206 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: spiramycin
SMILES: O=C1OC(CC=CC=CC(OC2OC(C(N(C)C)CC2)C)C(CC(C(C(C(C1)O)OC)OC3OC(C(OC4OC(C(O)C(C4)(O)C)C)C(C3O)N(C)C)C)CC=O)C)C
InChIKey: ACTOXUHEUCPTEW-UHFFFAOYSA-N
Synonyms: spiramycin, 8025-81-8, C43H74N2O14, MFCD01314545, 2-[6-[5-(4,5-dihydroxy-4,6-dimethyloxan-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-10-[5-(dimethylamino)-6-methyloxan-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde, orb1310264, orb3025086, SCHEMBL29589087, spiramycin (undefined stereochemistry), Q13023033, 2-[6-[5-(4,5-dihydroxy-4,6-dimethyl-tetrahydropyran-2-yl)oxy-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-10-[5-(dimethylamino)-6-methyl-tetrahydropyran-2-yl]oxy-4-hydroxy-5-methoxy-9,16-dimethyl-2-oxo-1-oxacyclohexadeca-11,13-dien-7-yl]acetaldehyde
Theoretical properties:
molecular_formula: C43H74N2O14
molecular_weight: 843.1 g/mol
exact_mass: 842.51400504 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 11
heavy_atom_count: 59
topological_polar_surface_area: 195 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Amorphous
color: Amorphous
solubility: Slightly soluble in water
Descriptions:
wikipedia: Spiramycin is a macrolide antibiotic and antiparasitic. It is used to treat toxoplasmosis and various other infections of soft tissues.
Although used in Europe, Canada and Mexico, spiramycin is still considered an experimental drug in the United States, but can sometimes be obtained by special permission from the FDA for toxoplasmosis in the first trimester of pregnancy. 
Spiramycin has been used in Europe since the year 2000 under the trade name "Rovamycine", produced by Rhone-Poulenc Rorer, Sanofi and Famar Lyon, France and Eczacıbaşı İlaç, Turkey. It also goes under the name Rovamycine in Canada (distributed by OdanLaboratories), where it is mostly marketed to dentists for mouth infections. Spiramycin has been studied as a virulence inhibitor in Pseudomonas aeruginosa.
Compound: delta-Valerolactone
SMILES: O=C1OCCCC1
InChIKey: OZJPLYNZGCXSJM-UHFFFAOYSA-N
Synonyms: delta-Valerolactone, 542-28-9, TETRAHYDRO-2H-PYRAN-2-ONE, 5-Valerolactone, 2H-Pyran-2-one, tetrahydro-, DTXSID6044438, NSC-6247, 14V1X9149L, DTXCID4024438, CHEBI:16545, RefChem:585696, 208-807-1, oxan-2-one, tetrahydropyran-2-one, Tetrahydro-2-pyranone, delta-Valeryllactone, 26354-94-9, .delta.-Valerolactone, Valerolactone, 1-Oxacyclohexan-2-one, .delta.-Valeryllactone, tetrahydro-pyran-2-one, NSC 6247, MFCD00006645, CHEMBL452383, Penta-1,5-lactone, 3H-4,5,6-trihydropyran-2-one, 5-pentanolide, d-valerolactone, Cyclopentanolide, UNII-14V1X9149L, Pentan-5-olide, Delta valerolactone, EINECS 208-807-1, delta -Valerolactone, .delta.-Pentalactone, tetrahydro-4H-pyranone, AI3-25024, Pentanoic acid, 5-hydroxy-, delta-lactone, Valeric acid, delta-hydroxy-, delta-lactone, 98% may contain polymer, WLN: T6OVTJ, Tetrahydro-2-pyran-2-one, EC 208-807-1, SCHEMBL37722, SCHEMBL165797, SCHEMBL893251, Valeric acid, .delta.-lactone, orb1302537, SCHEMBL1417857, SCHEMBL2175853, SCHEMBL3111979, SCHEMBL16968705, SCHEMBL28683143, Pentanoic acid, .delta.-lactone, NSC6247, NSC65442, STR08736, delta-Valerolactone, technical grade, Tox21_302166, BDBM50360797, EBC-03056, NSC 65442, NSC-65442, s3099, SBB060349, 5-Hydroxypentanoic acid delta-lactone, AKOS009158729, CS-W013713, FV62738, HY-W012997, MSK169937-100B, 3,4,5,6-Tetrahydro-2H-pyran-2-one, 5-Hydroxypentanoic acid .delta.-lactone, MSK169937-1000B, NCGC00255756-01, BP-14040, CAS-542-28-9, Delta-valerolactone (may contain polymer), SY018264, DB-050659, NS00005148, ST51046546, V0039, EN300-43042, Pentanoic acid, 5-hydroxy-, .delta.-lactone, tetrahydro-2H-pyran-2-one,2-Perhydropyranone, C02240, delta-Valerolactone Solution in Acetone, 100ug/mL, F448260, Q903610, Valeric acid, .delta.-hydroxy-, .delta.-lactone, delta-Valerolactone Solution in Acetone, 1000ug/mL, InChI=1/C5H8O2/c6-5-3-1-2-4-7-5/h1-4H, Z432085120
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-valerolactone is the simplest member of the class of delta-lactone that is tetrahydro-2H-pyran substituted by an oxo group at position 2. It derives from a hydride of an oxane.
chebi: The simplest member of the class of δ-lactone that is tetrahydro-2<em>H</em>-pyran substituted by an oxo group at position 2.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: δ-Valerolactone (delta-valerolactone) is a lactone used as a chemical intermediate in processes such as the production of polyesters.