JAZL/ChemGist-CHON huggingface dataset:
Compound: Simonellite
SMILES: c12c(cc(C(C)C)cc1)ccc3c2CCCC3(C)C
InChIKey: XZDCNNOTTUOTGE-UHFFFAOYSA-N
Synonyms: Simonellite, 27530-79-6, 1,1-dimethyl-7-propan-2-yl-3,4-dihydro-2H-phenanthrene, Phenanthrene, 1,2,3,4-tetrahydro-7-isopropyl-1,1-dimethyl-, DTXSID00181949, RefChem:183089, DTXCID90104440, XZDCNNOTTUOTGE-UHFFFAOYSA-N, C4NA2DCQ93, 1,1-dimethyl-7-(propan-2-yl)-1,2,3,4-tetrahydrophenanthrene, Phenanthrene, 1,2,3,4-tetrahydro-1,1-dimethyl-7-(1-methylethyl)-, SIMONELITE, UNII-C4NA2DCQ93, orb2814873, CHEMBL3093128, SCHEMBL29722751, Q3961291, 1,2,3,4-TETRAHYDRO-1,1-DIMETHYL-7-(1-METHYLETHYL)PHENANTHRENE
Theoretical properties:
molecular_formula: C19H24
molecular_weight: 252.4 g/mol
exact_mass: 252.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 19
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Simonellite (1,1-dimethyl-1,2,3,4-tetrahydro-7-isopropyl phenanthrene) is a polycyclic aromatic hydrocarbon with a chemical formula C19H24. It is similar to retene.
Simonellite occurs naturally as an organic mineral derived from diterpenes present in conifer resins. It is named after its discoverer, Vittorio Simonelli (1860–1929), an Italian geologist. It forms colorless to white orthorhombic crystals. It occurs in Fognano, Tuscany, Italy.
Simonellite, together with cadalene, retene and ip-iHMN, is a biomarker of higher plants, which makes it useful for paleobotanic analysis of rock sediments.
SMILES: O[C@H]1N2[C@@H]3[C@@H]4N(c5ccccc5[C@]46C[C@H]2C([C@H]6O)[C@@H]([C@@H]1CC)C3)C
InChIKey: CJDRUOGAGYHKKD-SXKXKDIKSA-N
Theoretical properties:
molecular_formula: C20H26N2O2
molecular_weight: 326.4 g/mol
exact_mass: 326.199428076 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 46.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL146663
SMILES: O[C@H]1[N+]2([C@@H]3[C@@H]4N(c5ccccc5[C@]46C[C@H]2C([C@H]6O)[C@H]([C@@H]1CC)C3)C)CCC
InChIKey: UAUHEPXILIZYCU-UUEXUKNBSA-N
Synonyms: SCHEMBL146663, CHEMBL3137688
Theoretical properties:
molecular_formula: C23H33N2O2+
molecular_weight: 369.5 g/mol
exact_mass: 369.254203300 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 27
topological_polar_surface_area: 43.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: APRINDINE
SMILES: N(c1ccccc1)(C2Cc3ccccc3C2)CCCN(CC)CC
InChIKey: NZLBHDRPUJLHCE-UHFFFAOYSA-N
Synonyms: APRINDINE, 37640-71-4, Aprindina, Aprindinum, COMPOUND 99170, COMPOUND-99170, 1,3-Propanediamine, N-(2,3-dihydro-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-, DTXSID3022615, 5Y48085P9Q, (3-((2,3-dihydro-1H-inden-2-yl)(phenyl)amino)propyl)diethylamine, {3-[(2,3-dihydro-1H-inden-2-yl)(phenyl)amino]propyl}diethylamine, RefChem:388807, DTXCID702615, Aprindin, Aprinidine, Aprindinum [INN-Latin], Aprindina [INN-Spanish], Fibocil, N'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N'-phenylpropane-1,3-diamine, N,N-Diethyl-N'-2-indanyl-N'-phenyl-1,3-propanediamine, N-(2,3-Dihydro-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-1,3-propanediamine, Aprinidine; Compd 99170; Lilly 99170, AC 1802, Aprindine (USAN/INN), N-(3-(Diethylamino)propyl)-N-phenyl-2-indanamine, Aprindine [USAN:INN:BAN], UNII-5Y48085P9Q, NZLBHDRPUJLHCE-UHFFFAOYSA-N, APRINDINE [INN], APRINDINE [MI], APRINDINE [USAN], Compd 99170, Lilly 99170, APRINDINE [WHO-DD], SCHEMBL34545, orb2566966, CHEMBL1213033, CHEBI:135370, HY-A0236, N,3-propanediamine monohydrochloride, NSC284614, N-(2,3-Dihydro-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-1,3-propaned iamine, N-(2,3-dihydro-1H-inden-2-yl)-N',N'-diethyl-N-phenylpropane-1,3-diamine, N/'-(2,3-dihydro-1H-inden-2-yl)-N,N-diethyl-N/'-phenylpropane-1,3-diamine, DB01429, SDCCGSBI-0633804.P001, NCGC00186042-01, N-(2,3-Dihydro-1,5-dimethyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-(dimethylamino)propionamide,compound with 4-butyl-1,2-diphenylpyrazolidine-3,5-dione (1:1), CS-0017583, NS00004164, D02969, Q263612, BRD-K53236343-003-03-7, 1, N-(2,3-dihydro-1H-inden-2-yl)-N',N'-diethyl-N-phenyl-, monohydrochloride, N~1~-(2,3-Dihydro-1H-inden-2-yl)-N~3~,N~3~-diethyl-N~1~-phenylpropane-1,3-diamine, N1-(2,3-dihydro-1H-inden-2-yl)-N3,N3-diethyl-N1-phenylpropane-1,3-diamine
Theoretical properties:
molecular_formula: C22H30N2
molecular_weight: 322.5 g/mol
exact_mass: 322.240898965 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 120-121 °C
solubility: 7.82e-03 g/L
Descriptions:
pubchem: Aprindine is a member of indanes.
chembl: APRINDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aprindine is a Class 1b antiarrhythmic agent of the 2-aminoindane family and has antiarrhythmic properties similar to lidocaine.
Compound: Bunaftine
SMILES: O=C(N(CCN(CC)CC)CCCC)c1c2c(ccc1)cccc2
InChIKey: WWGZXRYELYWJBD-UHFFFAOYSA-N
Synonyms: Bunaftine, Bunaftide, 32421-46-8, Bunaphtide, Bunaphtine, Bunaftina, Bunaftinum, N-butyl-N-[2-(diethylamino)ethyl]naphthalene-1-carboxamide, GH09PRQ3FU, N-Butyl-N-(2-(diethylamino)ethyl)-1-naphthamide, DTXSID90186165, 1-NAPHTHALENECARBOXAMIDE, N-BUTYL-N-(2-(DIETHYLAMINO)ETHYL)-, N-butyl-N-(2-(diethylamino)ethyl)naphthalene-1-carboxamide, RefChem:121898, C01BD03, DTXCID00108656, 251-027-1, Bunaftine [INN], Bunaftine; Bunaphtide; Meregon, Bunaftine (INN), Bunaftinum [INN-Latin], Bunaftina [INN-Spanish], EINECS 251-027-1, UNII-GH09PRQ3FU, BRN 2468082, N-Butyl-N-(2-(diethylamino)ethyl)-1-naphthalenecarboxamide, BUNAFTINE [MI], BUNAFTINE [WHO-DD], SCHEMBL309282, orb1710192, CHEMBL2104200, CHEBI:135392, WWGZXRYELYWJBD-UHFFFAOYSA-N, HY-U00113, AKOS040732680, CS-7150, DB13652, DA-61944, NS00029276, D07428, T10634, Q851942
Theoretical properties:
molecular_formula: C21H30N2O
molecular_weight: 326.5 g/mol
exact_mass: 326.235813585 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 9
heavy_atom_count: 24
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bunaftine is a naphthalenecarboxamide.
chembl: BUNAFTINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Bunaftine (or bunaphtine) is an antiarrhythmic agent. It is classified in class III.
Compound: Synergist 264
SMILES: O=C1N(C(=O)C2C1C3C=CC2C3)CC(CCCC)CC
InChIKey: WLLGXSLBOPFWQV-UHFFFAOYSA-N
Synonyms: Synergist 264, Pyrdone (obsolete), Sinepyrin 222, MGK repellent 264, N-2-Ethylhexylbicycloheptenedicarboximide, Van Dyk 264, Octacide 264, ENT 8,184, Octylbicycloheptenedicarboximide, Synepirin 222, 4-(2-ethylhexyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione, zengxiaoan, Dicarboximide, N-2-Ethylhexylimide endomethylenetetrahydrophthalic acid, N-Octylbicycloheptenedicarboximide, endo Methylenetetrahydrophthalic acid, N-2-ethylhexyl imide, DTXSID6032562, Bicyclo(2.2.1)heptene-2-dicarboxylic acid, 2-ethylhexylimide, NSC 36678, 2-(2-Ethylhexyl)-3a,4,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione, 5-Norbornene-2,3-dicarboximide, N-(2-ethylhexyl)-, 5-Norbornene-2, N-(2-ethylhexyl)-, N-(2-Ethylhexyl)bicyclo-(2,2,1)-hept-5-ene-2,3-dicarboximide, WLN: T C555 A DVNV IUTJ E1Y4 & 2, 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-, N-Octylbicyclo[2.2.1]-5-heptene-2,3-dicarboximide, N-(2-Ethylhexyl)bicyclo[2,1]hept-5-ene-2,3-dicarboximide, 4,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-, Bicyclo[2.2.1]heptene-2-dicarboxylic acid, 2-ethylhexylimide, N-(2-Ethylhexyl)bicyclo(2.2.1)-5-heptene-2,3-dicarboximide, N-2-Ethylhexylimid kyseliny bicyklo-(2,2,1)-5-hepten-2,3-dikarboxylove, 2-(2-Ethylhexyl)-3a,7,7a-tetrahydro-4,7-methano-1H-isoindole-1,3(2H)-dione, SCHEMBL159735, orb1705342, CHEMBL1874490, DTXCID4012562, CHEBI:81966, MSK26010, NSC36678, Tox21_300786, NSC406879, AKOS015901672, AS-3197, HY-W013170, 2-(2-ethylhexyl)-3a,4,7,7a-tetrahydro-1H-4,7-methanoisoindole-1,3(2H)-dione, NCGC00168324-01, NCGC00168324-02, NCGC00254690-01, CAS-113-48-4, DA-75527, FM178908, NS00006960, C18795, Q6951386, 4-(2-Ethylhexyl)-4-azatricyclo-[5.2.1.0?,6]dec-8-ene-3,5-dione, 4-(2-Ethylhexyl)-4-azatricyclo-[5.2.1.02,6]dec-8-ene-3,5-dione, 4-(2-ethylhexyl)-4-azatricyclo[5.2.1.0^{2,6}]dec-8-ene-3,5-dione, 4,7-Methano-1H-isoindole-1,3(2H)-dione, 2-(2-ethylhexyl)-3a,4,7,7a-tetra hydro-
Theoretical properties:
molecular_formula: C17H25NO2
molecular_weight: 275.4 g/mol
exact_mass: 275.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 37.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: MGK 264 is a member of isoindoles.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N-Octyl bicycloheptene dicarboximide (MGK 264) is an ingredient in some common pesticides.  It has no intrinsic pesticidal qualities itself, but rather is a synergist enhancing the potency of pyrethroid ingredients.  It is used in a variety of household and veterinary products.
MGK 264 is starting to appear on pesticide monitoring lists by states legalizing and mandating pesticide monitoring in medical and recreational cannabis. This is most likely due to the very large amounts of pyrethroids that are used in cannabis monitoring lists and the likelihood of MGK 264 usage to maximize yield.
Compound: SCHEMBL4595106
SMILES: O[C@@]1(C2[C@@]3([C@@H](CC[C@H]([C@H]23)C(C)C)C)CC1)C
InChIKey: KONGRWVLXLWGDV-XWBCKKLOSA-N
Synonyms: SCHEMBL4595106, C20172
Theoretical properties:
molecular_formula: C15H26O
molecular_weight: 222.37 g/mol
exact_mass: 222.198365449 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A sesquiterpenoid consisting of octahydro-1<em>H</em>-cyclopenta[1,3]cyclopropa[1,2]benzen-3-ol carrying two additional methyl substituents at positions 3 and 7 as well as an isopropyl substituent at position 4 (the 3<i>S</i>,3a<i>S</i>,3b<i>S</i>,4<i>R</i>,7<i>S</i>,7a<i>S</i> diastereomer).
Compound: NS00073790
SMILES: O=C1O[C@@H]([C@@]23O[C@@H]2C#CC=C4C(C#C3)=C[C@@H](OC(=O)c5c(O)ccc6c5cc(OC)cc6C)[C@@H]4O[C@H]7O[C@@H]([C@H](O)[C@@H]([C@H]7NC)O)C)CO1
InChIKey: QZGIWPZCWHMVQL-FGLGFFPNSA-N
Synonyms: NS00073790
Theoretical properties:
molecular_formula: C35H33NO12
molecular_weight: 659.6 g/mol
exact_mass: 659.20027549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 8
heavy_atom_count: 48
topological_polar_surface_area: 175 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A naphthoate ester obtained by formal condensation of the carboxy group of 2-hydroxy-7-methoxy-5-methyl-1-naphthoic acid with the 5-hydroxy group of (1a<i>S</i>,5<i>R</i>,6<i>R</i>,6a<i>E</i>,9a<i>R</i>)-5-hydroxy-1a-[(4<i>R</i>)-2-oxo-1,3-dioxolan-4-yl]-2,3,8,9-tetradehydro-1a,5,6,9a-tetrahydrocyclopenta[5,6]cyclonona[1,2-<em>b</em>]oxiren-6-yl 2,6-dideoxy-2-(methylamino)-α-<small>D</small>-galactopyranoside. The chromophoric part of neocarzinostatin, it is tightly and non-covelently bound to a 113-membered apoprotein, which serves to protect it and release it to the target DNA.
Compound: eperisone
SMILES: O=C(c1ccc(CC)cc1)C(CN2CCCCC2)C
InChIKey: SQUNAWUMZGQQJD-UHFFFAOYSA-N
Synonyms: eperisone, 64840-90-0, Eperisona, (+-)-Eperisone, Eperisonum, 4'-Ethyl-2-methyl-3-piperidinopropiophenone, 1-(4-Ethylphenyl)-2-methyl-3-(1-piperidinyl)-1-propanone, 2M2P0551D3, DTXSID5040671, (4'-ethyl-2-methyl-3-piperidino)propiophenone, 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, hydrochloride, RefChem:590904, 4-EMPP, DTXCID3020671, CHEBI:77069, M03BX09, 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one, Eperisone [INN], C17H25NO, 1-(4-ethylphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one, Eperisone (INN), Eperisonum [INN-Latin], Eperisona [INN-Spanish], NCGC00167973-01, BRN 1246496, UNII-2M2P0551D3, EPERISONE [JAN], EPERISONE [MI], EPERISONE [WHO-DD], SCHEMBL194769, orb1690382, CHEMBL1902981, CHEBI:77070, 1-Propanone, 1-(4-ethylphenyl)-2-methyl-3-(1-piperidinyl)-, AKOS015960753, DB08992, AC-12144, DB-054734, HY-128891, CS-0101898, D07898, Q426401, BRD-A04252265-001-01-8, BRD-A04252265-003-01-4, (2RS)-1-(4-ethylphenyl)-2-methyl-3-(1-piperidyl)propan-1-one
Theoretical properties:
molecular_formula: C17H25NO
molecular_weight: 259.4 g/mol
exact_mass: 259.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 20.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 170-172
Descriptions:
pubchem: 1-(4-ethylphenyl)-2-methyl-3-(piperidin-1-yl)propan-1-one is an aromatic ketone that is N-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a p-ethylbenzoyl group. It is a member of piperidines and an aromatic ketone.
chebi: An aromatic ketone that is <em>N</em>-propylpiperidine in which a hydrogen at positon 2 of the propyl group is replaced by a <em>p</em>-ethylbenzoyl group.
chembl: EPERISONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Eperisone (formulated as the eperisone hydrochloride salt) is an antispasmodic drug.
Eperisone acts by relaxing both skeletal muscles and vascular smooth muscles, and demonstrates a variety of effects such as reduction of myotonia, improvement of circulation, and suppression of the pain reflex. The drug inhibits the vicious circle of myotonia by decreasing pain, ischaemia, and hypertonia in skeletal muscles, thus alleviating stiffness and spasticity, and facilitating muscle movement
Eperisone also improves dizziness and tinnitus associated with cerebrovascular disorders or cervical spondylosis.
Eperisone has a relatively low incidence of sedation when compared with other antispasmodic drugs; this simplifies the clinical application of the drug and makes it an attractive choice for patients who require antispasmodic therapy without a reduction in alertness.

Eperisone also facilitates voluntary movement of the upper and lower extremities without reducing muscle power; it is therefore useful during the initial stage of rehabilitation and as a supporting drug during subsequent rehabilitative therapy.
Compound: L- Saccharopin
SMILES: O=C(O)C(NCCCCC(N)C(=O)O)CCC(=O)O
InChIKey: ZDGJAHTZVHVLOT-UHFFFAOYSA-N
Synonyms: L- Saccharopin, SCHEMBL880791, ZDGJAHTZVHVLOT-UHFFFAOYSA-N, (5-Amino-5-carboxypentyl)glutamic acid
Theoretical properties:
molecular_formula: C11H20N2O6
molecular_weight: 276.29 g/mol
exact_mass: 276.13213636 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 11
heavy_atom_count: 19
topological_polar_surface_area: 150 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: The <em>N</em><small><sup>6</small></sup>-(1,3-dicarboxypropan-1-yl) derivative of <small>L</small>-lysine.
wikipedia: In enzymology, saccharopine dehydrogenase (NAD+, L-glutamate-forming) (EC 1.5.1.9) is an enzyme that catalyzes the chemical reaction

The three substrates of this enzyme are saccharopine, oxidised nicotinamide adenine dinucleotide (NAD+), and water. Its products are L-glutamic acid, L-allysine, reduced NADH, and a proton.
This enzyme belongs to the family of oxidoreductases, specifically those acting on the CH-NH group of donors with NAD+ or NADP+ as acceptor.  The systematic name of this enzyme class is N6-(L-1,3-dicarboxypropyl)-L-lysine:NAD+ oxidoreductase (L-glutamate-forming). Other names in common use include dehydrogenase, saccharopine (nicotinamide adenine dinucleotide,, glutamate-forming), saccharopin dehydrogenase, NAD+ oxidoreductase (L-2-aminoadipic-delta-semialdehyde and, glutamate forming), aminoadipic semialdehyde synthase, saccharopine dehydrogenase (NAD+, L-glutamate-forming), 6-N-(L-1,3-dicarboxypropyl)-L-lysine:NAD+ oxidoreductase, and (L-glutamate-forming).  This enzyme participates in lysine degradation.
SMILES: O=C1O[C@@H]([C@H](C/C(=C\[C@H]([C@H](O)C[C@H](O)C)C)/C)C)CC=C(C[C@@H]([C@H](CCC1)OC(=O)/C=C/C(=C/C(=C/C=C/C(=C/[C@H](O)[C@@H](O)C[C@@H](O)C)/C)/C)/C)C)C
InChIKey: WKTLNJXZVDLRTJ-HVOAKSQZSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Ushercell
SMILES: O1c2c(ccc(c2)OC)[C@H](c3ccc(OCCN4CCCC4)cc3)[C@H](C1(C)C)c5ccccc5
InChIKey: XZEUAXYWNKYKPL-URLMMPGGSA-N
Synonyms: Ushercell, RefChem:933868, Cellulose Sulfate Gel, Ormeloxifene, (+)-, 78994-25-9, 1-[2-[4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydrochromen-4-yl]phenoxy]ethyl]pyrrolidine, V994WJY688, Pyrrolidine, 1-(2-(4-((3S,4S)-3,4-dihydro-7-methoxy-2,2-dimethyl-3-phenyl-2H-1-benzopyran-4-yl)phenoxy)ethyl)-, NCGC00181100-01, Centron (TN), D-CENTCHROMAN, REL-ORMELOXIFENE, (+)-CENTCHROMAN, UNII-V994WJY688, CHEMBL284200, orb1704263, SCHEMBL6863582, Tox21_112716, AKOS040745284, 1-(2-{4-[(3S,4S)-7-methoxy-2,2-dimethyl-3-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]phenoxy}ethyl)pyrrolidine, CAS-31477-60-8, NS00126802, D08301, Q7103387, 1-(2-(4-((3S,4S)-7-methoxy-2,2-dimethyl-3-phenylchroman-4-yl)phenoxy)ethyl)pyrrolidine, 1-(2-(4-((3S,4S)-3,4-DIHYDRO-7-METHOXY-2,2-DIMETHYL-3-PHENYL-2H-1-BENZOPYRAN-4-YL)PHENOXY)ETHYL)PYRROLIDINE, PYRROLIDINE, 1-(2-(4-(3,4-DIHYDRO-7-METHOXY-2,2-DIMETHYL-3-PHENYL-2H-1-BENZOPYRAN-4-YL)PHENOXY)ETHYL)-, (3S-TRANS)-
Theoretical properties:
molecular_formula: C30H35NO3
molecular_weight: 457.6 g/mol
exact_mass: 457.26169398 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 30.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: REL-ORMELOXIFENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: NS00073039
SMILES: O=C(O[C@@H]1[C@@H](O)[C@H](O[C@@H]([C@H]1O)COC(C=C)(C)C)O[C@@H]2C3=C([C@@H](COC(=O)C)C)C[C@@H]([C@@]3(C=C4[C@@H](COC)CC[C@H]4[C@H]([C@H]2O)C)C)O)C
InChIKey: KXTYBXCEQOANSX-HPVXDZOISA-N
Synonyms: NS00073039, 2-{[1S,5R,6R,6aS,9S,9a(10)E,10aR]-4-{[(5xi)-3-O-Acetyl-6-O-(2-methylbut-3-en-2-yl)-alpha-D-xylo-hexopyranosyl]oxy}-1,5-dihydroxy-9-(methoxymethyl)-6,10a-dimethyl-1,2,4,5,6,6a,7,8,9,10a-decahydrodicyclopenta[a,d][8]annulen-3-yl}propyl acetate
Theoretical properties:
molecular_formula: C36H56O12
molecular_weight: 680.8 g/mol
exact_mass: 680.37717722 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 14
heavy_atom_count: 48
topological_polar_surface_area: 170 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ovalene
SMILES: c12c3c4c5c6ccc4cc7c3c8c(cc7)ccc9c8c1c(cc9)cc%10c2c5c(cc%10)cc6
InChIKey: LSQODMMMSXHVCN-UHFFFAOYSA-N
Synonyms: Ovalene, 190-26-1, UNII-3M1901484G, EINECS 205-880-1, NSC 91578, NSC-91578, 3M1901484G, CHEBI:33091, DTXSID90172447, 1,14:3,4:7,8:10,11-Tetraethenodibenzo[fg,op]naphthacene, 1,14:3,4:7,8:10,11-Tetraethenodibenzo(fg,op)naphthacene, RefChem:168734, DTXCID6094938, 205-880-1, LSQODMMMSXHVCN-UHFFFAOYSA-N, SCHEMBL27402, SCHEMBL22344177, SCHEMBL29354165, NSC91578, phenanthro[3,4,5,6-qrabc]coronene, AT39976, NS00041815
Theoretical properties:
molecular_formula: C32H14
molecular_weight: 398.5 g/mol
exact_mass: 398.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 32
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ovalene is an ortho- and peri-fused polycyclic arene.
wikipedia: Ovalene is a polycyclic aromatic hydrocarbon with the formula C32H14, which consists of ten peri-fused six-membered rings. It is very similar to coronene.
Ovalene is a reddish-orange compound. It is sparingly soluble in solvents such as benzene, toluene, and dichloromethane. Its solutions have a green fluorescence under UV light.
Ovalene has been shown to form in deep-sea hydrothermal vent areas and in the hydrocracking process of petroleum refining.
Compound: SCHEMBL15168802
SMILES: O=C(O)C(N)CCCCNCC(O)CCN
InChIKey: BZUIJMCJNWUGKQ-UHFFFAOYSA-N
Synonyms: SCHEMBL15168802, Q2067805
Theoretical properties:
molecular_formula: C10H23N3O3
molecular_weight: 233.31 g/mol
exact_mass: 233.17394160 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 10
heavy_atom_count: 16
topological_polar_surface_area: 122 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An <small>L</small>-lysine derivative that is <small>L</small>-lysine bearing a (2<i>R</i>)-4-amino-2-hydroxybutyl substituent at position N<small><sup>6</small></sup>.