JAZL/ChemGist-CHON huggingface dataset:
Compound: 1,1-DIPHENYLETHYLENE
SMILES: c1(C(c2ccccc2)=C)ccccc1
InChIKey: ZMYIIHDQURVDRB-UHFFFAOYSA-N
Synonyms: 1,1-DIPHENYLETHYLENE, 530-48-3, 1,1-Diphenylethene, Benzene, 1,1'-ethenylidenebis-, alpha-Phenylstyrene, BX0L5B6LLL, alpha,alpha-Diphenylethylene, alpha-Methylene-diphenylmethane, NSC-57645, DTXSID5060190, RefChem:71127, DTXCID7041336, 208-482-6, ethene-1,1-diyldibenzene, (1-phenylethenyl)benzene, 1-phenylethenylbenzene, unsym-Diphenylethylene, Ethylene, 1,1-diphenyl-, as-Diphenylethylene, MFCD00008583, 11-Diphenylethylene, .alpha.-Phenylstyrene, .alpha.-Methylene-diphenylmethane, .alpha.,.alpha.-Diphenylethylene, (1-Phenylvinyl)benzene, NSC 57645, 1-phenylvinylbenzene, UNII-BX0L5B6LLL, 1,1'-ETHENYLIDENE BIS-BENZENE, EINECS 208-482-6, 1,1-diphenylethyene, 1,1-diphenyl-ethene, 1,1-diphenylethlyene, Ethylene,1-diphenyl-, 1,1-diphenyl-ethylene, AI3-06164, (1-Phenylvinyl)benzene #, EC 208-482-6, Benzene,1'-ethenylidenebis-, SCHEMBL26736, SCHEMBL48798, 1 pound not1-Diphenylethylene, 1,1-Diphenylethylene, 97%, SCHEMBL261633, SCHEMBL284994, SCHEMBL608947, SCHEMBL610415, SCHEMBL639067, orb3029379, SCHEMBL2462551, SCHEMBL3844822, SCHEMBL4056259, ETHYLENE, 1,1-DIPHENYL, PDK0256, 1,1-DIPHENYLETHENE [MI], 1'-ETHENYLIDENEBIS(BENZENE), NSC57645, 1,1'-(Ethene-1,1-diyl)dibenzene, SBB061268, AKOS002312307, CS-W004345, FD35301, AS-14354, 1,1-Diphenylethylene (stabilized with HQ), DB-429662, D0886, NS00005671, ST50406399, EN300-175066, F461612, Q27274933, Z57458062, 1,1'-ethenylidenebis-benzen;alpha-Methylene-diphenylmethane, InChI=1/C14H12/c1-12(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11H,1H
Theoretical properties:
molecular_formula: C14H12
molecular_weight: 180.24 g/mol
exact_mass: 180.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 2
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphenylethylene or Diphenylethene may refer to:
1,1-Diphenylethylene
1,2-Diphenylethylene, or Stilbene
(E)-Stilbene (trans-isomer)
(Z)-Stilbene (cis-isomer)
Compound: Bicyclo[1.1.0]buta-1,3-diene
SMILES: C1=2C(=C1)C2
InChIKey: QYGHRDRLUMAIGS-UHFFFAOYSA-N
Synonyms: Bicyclo[1.1.0]buta-1,3-diene, DTXSID90608913, 13969-14-7, Bicyclo(1.1.0)buta-1,3-diene, RefChem:1079750, DTXCID10559670, Propalene, SCHEMBL14326447, Q27996238
Theoretical properties:
molecular_formula: C4H2
molecular_weight: 50.06 g/mol
exact_mass: 50.0156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 4
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Propalene or bicyclo[1.1.0]buta-1,3-diene is a theoretical polycyclic hydrocarbon composed of two fused cyclopropene rings. Computational studies indicate that the molecule would be planar, with the carbon framework forming a parallelogram that has distinctly alternating short and long carbon–carbon bonds.
SMILES: O=C(O/N=C\1/C=C2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)C)CC4)(C)CC3)CC2)(C)CC1)[C@@H](N)C(C)C
InChIKey: JFIPYWOCXPCAFX-NPRMJFGVSA-N
Theoretical properties:
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: Pregnenolone methyl ether
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](OC)CC4)=CC3)C)CC2)CC1)C)C
InChIKey: ZVGQOQHAMHMMNE-BIBIXIOVSA-N
Synonyms: Pregnenolone methyl ether, 511-26-2, MAP4343, Pregnenolone 3-methyl ether, MAP-4343, NSC-31617, Pregnenolone methyl ether [MI], TU767RK7YN, 1-[(3S,8S,9S,10R,13S,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, L-542856-0, 1-[(3S,8S,9S,10R,13R,14S,17S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11, 12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, UNII-TU767RK7YN, 3beta-Methoxy-5-pregnen-20-one, 3beta-Methoxypregn-5-en-20-one, 3ss-MethoxyPREG, 1-[(1S,3aS,3bS,7S,9aR,9bS,11aS)-7-methoxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]ethan-1-one, Pregn-5-en-20-one, 3-methoxy-, (3beta)-, orb1298059, SCHEMBL2513673, DTXSID901304765, GLXC-07041, 3.BETA.-METHOXYPREGNENOLONE, EX-A9306, NSC31617, (3beta)-3-Methoxypregn-5-en-20-one, Pregn-5-en-20-one, 3.beta.-methoxy-, MS-24973, 3.BETA.-METHOXY-5-PREGNEN-20-ONE, HY-107116, CS-0027351, G60894, Pregn-5-en-20-one, 3-methoxy-, (3.beta.)-, Q27290371, L 542856-0
Theoretical properties:
molecular_formula: C22H34O2
molecular_weight: 330.5 g/mol
exact_mass: 330.255880323 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3β-Methoxypregnenolone (developmental code name MAP-4343), or pregnenolone 3β-methyl ether, also known as 3β-methoxypregn-5-en-20-one, is a synthetic neuroactive steroid and derivative of pregnenolone. It interacts with microtubule-associated protein 2 (MAP2) in a similar manner to pregnenolone and is under development for potential clinical use for indications such as the treatment of brain and spinal cord injury and depressive disorders.
Compound: 11-DEHYDROCORTICOSTERONE
SMILES: O=C1C=C2[C@]([C@H]3C(=O)C[C@@]4([C@@H](C(=O)CO)CC[C@H]4[C@@H]3CC2)C)(C)CC1
InChIKey: FUFLCEKSBBHCMO-KJQYFISQSA-N
Synonyms: 11-DEHYDROCORTICOSTERONE, 72-23-1, Dehydrocorticosterone, 17-Deoxycortisone, Kendall's compound A, 11-Oxo-11-deoxycorticosterone, NSC-9702, FO4V44A3G3, CHEBI:78600, RefChem:77810, 200-776-2, 21-Hydroxypregn-4-ene-3,11,20-trione, Cortisone, 17-deoxy-, Corticosterone, dehydro-, Corticosterone, 11-dehydro-, 11-Dehydrocorticosteron, Pregn-4-ene-3,11,20-trione, 21-hydroxy-, Dehydrocortocicosterone, (8S,9S,10R,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-2,6,7,8,9,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-3,11-dione, 21-Hydroxypregn-4-ene-3,11-20-trione, 4-Pregnen-21-ol-3,11,20-trione, UNII-FO4V44A3G3, NSC 9702, EINECS 200-776-2, 4qf7, DEHYDROCORTICOSTERON, SCHEMBL141610, 11-DHC, orb1740672, 11-Dehydrocorticosterone-13C3, CHEMBL3244489, AAA07223, DEHYDROCORTICOSTERON [WHO-DD], MFCD00046217, MSK174501, 11-DEHYDROCORTICOSTERONE [MI], 4-pregnen-21-ol- 3,11,20-trione, MS-25291, PD133479, HY-113447, Delta(4)-pregnen-21-ol-3,11,20-trione, NS00041133, .DELTA.4-PREGNEN-21-OL-3,11,20-TRIONE, Q27105083, 17-(1-keto-2-hydroxyethyl)-Delta(4)androsten-3,11-dione, 17-(1-KETO-2-HYDROXYETHYL)-.DELTA.4-ANDROSTEN-3,11-DIONE
Theoretical properties:
molecular_formula: C21H28O4
molecular_weight: 344.4 g/mol
exact_mass: 344.19875937 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 71.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 11-dehydrocorticosterone is an 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11beta position has been oxidised to give the corresponding ketone. It has a role as a mouse metabolite and a human metabolite. It is a primary alpha-hydroxy ketone, a 21-hydroxy steroid, a 20-oxo steroid, an 11-oxo steroid, a 3-oxo-Delta(4) steroid and a corticosteroid. It is functionally related to a corticosterone.
chebi: An 11-oxo steroid that is corticosterone in which the hydroxy substituent at the 11β position has been oxidised to give the corresponding ketone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 11-Dehydrocorticosterone (11-DHC), also known as 11-oxocorticosterone or 17-deoxycortisone, as well as 21-hydroxypregn-4-ene-3,11,20-trione, is a naturally occurring, endogenous corticosteroid related to cortisone and corticosterone. It is a potent mineralocorticoid, with generally greater such activity than that of corticosterone.
Compound: 21-ACETOXYPREGNENOLONE
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C)COC(=O)C
InChIKey: MDJRZSNPHZEMJH-MTMZYOSNSA-N
Synonyms: 21-ACETOXYPREGNENOLONE, Acetoxanon, Artisone acetate, 566-78-9, Prebediolone acetate, Artisone, Pregnenolone 21-acetate, Artixone acetate, DX3XOD2S6B, 21-Acetoxy-3beta-hydroxypregn-5-en-20-one, NSC-66372, DTXSID60878641, NSC66372, Pregn-5-en-20-one, 3beta,21-dihydroxy-, 21-acetate, Pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy-, (3beta)-, RefChem:1064912, DTXCID701016683, 209-298-9, A.O.P., NSC 66372, MLS000069530, MLS001146901, [2-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate, SMR000058628, 21-?Acetoxypregnenolone, 21-Acetoxy-3.beta.-hydroxypregn-5-en-20-one, 3.beta.-Hydroxy-21-acetoxypregn-5-en-20-one, (3.beta.)-21-(Acetyloxy)-3-hydroxypregn-5-en-20-one, Pregn-5-en-20-one, 3.beta.,21-dihydroxy-, 21-acetate, Pregn-5-en-20-one, 21-(acetyloxy)-3-hydroxy-, (3.beta.)-, UNII-DX3XOD2S6B, EINECS 209-298-9, ACETOXAN, Opera_ID_17, 3beta-Hydroxy-21-acetoxypregn-5-en-20-one, SCHEMBL34011, 3-beta,21-Dihydroxypregn-5-en-20-one 21-acetate, CHEMBL1328310, CHEBI:135579, HMS2236D06, AAA56678, 21-ACETOXYPREGNENOLONE [MI], NS00043316, 3-Hydroxy-20-oxopregn-5-en-21-yl acetate #, 3beta-Hydroxy-20-oxopregn-5-en-21-yl acetate, 5-Pregnene-3beta,21-diol-20-one 21-acetate, G90899, Pregn-5-en-20-one,21-dihydroxy-, 21-acetate, 3beta,21-Dihydroxy-5-pregnen-20-one 21-acetate, 5-Pregnene-3.beta.,21-diol-20-one 21-acetate, SR-01000000026, SR-01000000026-3, Q27276654
Theoretical properties:
molecular_formula: C23H34O4
molecular_weight: 374.5 g/mol
exact_mass: 374.24570956 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Artisone acetate is a corticosteroid hormone.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Prebediolone acetate (brand names Acetoxanon, Acetoxanone, Acetoxy-Prenolon, Artisone, Artivis, Pregnartrone, Sterosone), also known as 21-hydroxypregnenolone 21-acetate or 21-acetoxypregnenolone (A.O.P.), as well as 3β,21-dihydroxypregn-5-en-20-one 21-acetate, is a synthetic pregnane steroid which is described as a glucocorticoid and has been used in the treatment of rheumatoid arthritis. It is the C21 acetate ester of prebediolone (21-hydroxypregnenolone), the C21 hydroxylated derivative of pregnenolone. Prebediolone acetate has been known since at least 1950. The compound is also an intermediate in a synthesis of deoxycorticosterone acetate (21-acetoxyprogesterone).
Compound: 21-Hydroxypregnenolone
SMILES: O=C([C@@H]1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@@H](O)CC4)=CC3)C)CC2)CC1)C)CO
InChIKey: MOIQRAOBRXUWGN-WPWXJNKXSA-N
Synonyms: 21-Hydroxypregnenolone, 1164-98-3, 3beta,21-dihydroxypregn-5-en-20-one, 2-hydroxy-1-[(3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone, NSC-60793, A1L3K6161X, (3beta)-3,21-dihydroxypregn-5-en-20-one, CHEBI:28043, DTXSID301314382, Pregn-5-en-20-one, 3,21-dihydroxy-, (3beta)-, 2-hydroxy-1-((3S,8S,9S,10R,13S,14S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-17-yl)ethanone, RefChem:89661, DTXCID701744183, CHEMBL1908012, 5-Pregnen-3.beta.,21-diol-20-one, Oprea1_642453, UNII-A1L3K6161X, 3beta,21-Dihydroxy-5-pregnen-20-one; 5-Pregnen-3beta,21-diol-20-one; NSC 60793; Pregn-5-ene-3beta,21-diol-20-one;, 5-Pregnen-3beta,21-diol-20-one, NSC 60793, orb1989697, SCHEMBL1331396, MOIQRAOBRXUWGN-WPWXJNKXSA-N, 5-Pregnen-3b,21-diol-20-one, NSC60793, Pregn-5-ene-3,21-diol-20-one, Pregn-5-ene-3b,21-diol-20-one, BDBM50388477, LMST02030167, MFCD00046238, MSK182154, 3b,21-Dihydroxy-5-pregnen-20-one, AKOS024307571, 3b,21-dihydroxy-Pregn-5-en-20-one, 3,21-Dihydroxypregn-5-en-20-one #, 3beta,21-dihydroxy-20-oxopregn-5-ene, MS-25015, PD102035, HY-113020, (3b)-3,21-dihydroxy-Pregn-5-en-20-one, CS-0059369, F82234, Q27103473, EA039D84-79F8-4E8B-9C7F-A8B8117EE51F, PREGN-5-EN-20-ONE, 3,21-DIHYDROXY-, (3.BETA.)-, 2-Hydroxy-1-((3S,8S,10R,13S,17S)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-ethanone
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 21-hydroxypregnenolone is a hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21. It has a role as a mouse metabolite. It is a primary alpha-hydroxy ketone, a 21-hydroxy steroid and a hydroxypregnenolone.
chebi: A hydroxypregnenolone that is pregnenolone which has been substituted by a hydroxy group at position 21.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 21-Hydroxypregnenolone, also known as prebediolone, as well as 3β,21-dihydroxypregn-5-en-20-one, is a naturally occurring and endogenous pregnane steroid, and an intermediate in the biosynthesis of 11-deoxycorticosterone (21-hydroxyprogesterone), corticosterone (11β,21-dihydroxyprogesterone), and other corticosteroids. It is formed from pregnenolone in the adrenal glands.
The 21-acetate ester of 21-hydroxypregnenolone, prebediolone acetate, is described as a glucocorticoid and has been used in the treatment of rheumatoid arthritis.
Compound: PREGNENOLONE SUCCINATE
SMILES: O=C(O[C@@H]1CC2=CC[C@H]3[C@H]4[C@]([C@@H](C(=O)C)CC4)(C)CC[C@@H]3[C@@]2(C)CC1)CCC(=O)O
InChIKey: OZZAYJQNMKMUSD-DMISRAGPSA-N
Synonyms: PREGNENOLONE SUCCINATE, 4598-67-8, Formula 405, Pregnenolone succinate [USAN], 6LN4W6JJK6, Pregnenolone succinate (USAN), EINECS 225-001-5, NSC-759188, 3beta-Hydroxypregn-5-en-20-one hydrogen succinate, DTXSID40196673, NSC 759188, PREGNENOLONE SUCCINATE [WHO-DD], Pregn-5-en-20-one, 3-(3-carboxy-1-oxopropoxy)-, (3beta)-, PREGN-5-EN-20-ONE, 3-(3-CARBOXY-1-OXOPROPOXY)-, (3.BETA.), RefChem:868473, DTXCID80119164, Pregn-5-en-20-one, 3-(3-carboxy-1-oxopropoxy)-, (3.beta.)-, 3.BETA.-HYDROXYPREGN-5-EN-20-ONE HYDROGEN SUCCINATE, PREGN-5-EN-20-ONE, 3-(3-CARBOXY-1-OXOPROPOXY)-, (3BETA), 3beta-Hydroxypregn-5-en-20-one 3-(hydrogen succinate), UNII-6LN4W6JJK6, SCHEMBL667221, CHEMBL2105373, CHEBI:135355, OZZAYJQNMKMUSD-DMISRAGPSA-N, BDBM50461794, 4-[[(3S,8S,9S,10R,13S,14S,17S)-17-acetyl-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-4-oxobutanoic acid, D05604, Q27265109, 4-Oxo-4-[(20-oxopregn-5-en-3beta-yl)oxy]butanoic acid
Theoretical properties:
molecular_formula: C25H36O5
molecular_weight: 416.5 g/mol
exact_mass: 416.25627424 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 80.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pregnenolone succinate is a hemisuccinate and a steroid ester.
chembl: PREGNENOLONE SUCCINATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Pregnenolone succinate (USANTooltip United States Adopted Name; brand names Panzalone, Formula 405; also known as pregnenolone hemisuccinate or pregn-5-en-3β-ol-20-one 3β-(hydrogen succinate)) is a synthetic pregnane steroid and an ester of pregnenolone which is described as a glucocorticoid and anti-inflammatory drug and has been patented and marketed as a topical medication in the form of a cream for the treatment of allergic, pruritic, and inflammatory dermatitis. It has also been described as a non-hormonal sterol, having neurosteroid activity, and forming a progesterone analogue via dehydrogenation.
In addition to its glucocorticoid effects, pregnenolone succinate has been found to act as a negative allosteric modulator of the GABAA receptor and a positive allosteric modulator of the NMDA receptor similarly to pregnenolone sulfate.
Compound: 19-norpregnane
SMILES: [C@]12([C@H]([C@H]3[C@@H]([C@@H]4C(CCCC4)CC3)CC1)CC[C@@H]2CC)C
InChIKey: ALSXNTIVNJBNQE-ZWONNITHSA-N
Synonyms: 19-norpregnane, 10-desmethylpregnane, SCHEMBL1173075, DTXSID201336999
Theoretical properties:
molecular_formula: C20H34
molecular_weight: 274.5 g/mol
exact_mass: 274.266051085 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 20
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 19-Norpregnane, also known as 13β-methyl-17β-ethylgonane, is a norsteroid and the 19-demethyl analogue of pregnane. It is the parent compound of 19-norprogesterone (19-norpregn-4-ene-3,20-dione) and derivatives of it such as the progestins demegestone, gestonorone caproate (gestronol hexanoate), nomegestrol acetate, norgestomet, promegestone, segesterone acetate (nestorone), and trimegestone.
Compound: Piketoprofen
SMILES: O=C(c1cc(ccc1)C(C(=O)Nc2nccc(c2)C)C)c3ccccc3
InChIKey: ASFKKFRSMGBFRO-UHFFFAOYSA-N
Synonyms: Piketoprofen, 60576-13-8, Calmatel, Piketoprofene, Piketoprofeno, Piketoprofenum, 362QBC4NL0, DTXSID801021570, RefChem:174240, M02AA28, DTXCID701506587, 2-(3-benzoylphenyl-alpha-methylacetamide)-4-methylpyridine, 2-(3-benzoylphenyl)-N-(4-methylpyridin-2-yl)propanamide, Piketoprofen [INN], m-Benzoyl-N-(4-methyl-2-pyridyl)hydratropamide, Piketoprofen (INN), SR-01000945152, Piketoprofene [INN-French], Piketoprofenum [INN-Latin], UNII-362QBC4NL0, Piketoprofeno [INN-Spanish], Calmatel (TN), Piketoprofen (Standard), PIKETOPROFEN [MI], SCHEMBL26199, PIKETOPROFEN [MART.], MLS006011534, PIKETOPROFEN [WHO-DD], orb1305284, CHEMBL2106966, SCHEMBL29706600, CHEBI:135455, GLXC-04276, EBC-12818, MFCD00866026, AKOS037643433, HY-108297R, NCGC00402241-03, AS-16403, DA-56865, SMR004703301, HY-108297, CS-0028170, NS00120211, D08374, EN300-1700028, SR-01000945152-1, SR-01000945152-2, BRD-A85548292-001-01-8, Q27256513, 2-(3-benzoylphenyl)-N-(4-methyl-2-pyridyl)propanamide, Z1537384907
Theoretical properties:
molecular_formula: C22H20N2O2
molecular_weight: 344.4 g/mol
exact_mass: 344.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 26
topological_polar_surface_area: 59.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Piketoprofen is a member of benzophenones.
chembl: PIKETOPROFEN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piketoprofen (INN; trade names Calmatel, Picalm) is a nonsteroidal anti-inflammatory drug (NSAID) for topical use in form of a cream.
Chemically, it is the 4-picolineamide of the NSAID ketoprofen.
Compound: Butolame
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](NCCCCO)CC4)(C)CC3)CC2)cc1
InChIKey: AXFQQAQJYIXKGS-AANPDWTMSA-N
Synonyms: Butolame, 150748-23-5, 4UPR2B5SG4, DTXSID80934056, RefChem:122170, DTXCID401362710, 17 beta-(4'-hydroxy-1'-butylamino)-1,3,5(10)-estratriene-3-ol, 17 beta-(4-hydroxy-1-butylamino)-1,3,5(10)-estratrien-3-ol, Buolame, (8R,9S,13S,14S,17S)-17-(4-hydroxybutylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, UNII-4UPR2B5SG4, orb2814975, 17beta-(4'-Hydroxy-1'-butylamino)-1,3,5(10)-estratriene-3-ol, 17beta-[(4-Hydroxybutyl)amino]estra-1(10),2,4-trien-3-ol, (17beta)-17-[(4-Hydroxybutyl)amino]estra-1,3,5(10)-trien-3-ol, Estra-1,3,5(10)-trien-3-ol, 17-[(4-hydroxybutyl)amino]-, (17beta)-
Theoretical properties:
molecular_formula: C22H33NO2
molecular_weight: 343.5 g/mol
exact_mass: 343.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Butolame, also known as 17β-((4-hydroxybutyl)amino)estradiol, is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was first described in 1993 and was never marketed.
Compound: Prolame
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](NCCCO)CC4)(C)CC3)CC2)cc1
InChIKey: FRZIQVNLLGECCX-MJCUULBUSA-N
Synonyms: Prolame, 99876-41-2, O0UN4KN1EV, 17beta-(3-hydroxy-1-propylamino)-1,3,5(10)-estratrien-3-ol, DTXSID40912431, N-(3-Hydroxy-1,3,5(10)-estratrien-17-yl)-3-hydroxypropylamine, Estra-1,3,5(10)-trien-3-ol, 17-((3-hydroxypropyl)amino)-, (17beta)-, RefChem:176184, DTXCID701341452, (17BETA)-17-((3-HYDROXYPROPYL)AMINO)ESTRA-1,3,5(10)-TRIEN-3-OL, UNII-O0UN4KN1EV, (8R,9S,13S,14S,17S)-17-(3-hydroxypropylamino)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol, 17beta-[(3-Hydroxypropyl)amino]estra-1(10),2,4-trien-3-ol, (17.BETA.)-17-((3-HYDROXYPROPYL)AMINO)ESTRA-1,3,5(10)-TRIEN-3-OL, ESTRA-1,3,5(10)-TRIEN-3-OL, 17-((3-HYDROXYPROPYL)AMINO)-, (17.BETA.)-
Theoretical properties:
molecular_formula: C21H31NO2
molecular_weight: 329.5 g/mol
exact_mass: 329.235479232 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Prolame, also known as 17β-((3-hydroxypropyl)amino)estradiol, is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was first described in 1985 but was never marketed.
Compound: Prodiame
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](NCCCN)CC4)(C)CC3)CC2)cc1
InChIKey: ZIKAQUBYTJAACW-MJCUULBUSA-N
Synonyms: Prodiame, 87189-13-7, DTXSID001007396, N-(3-Hydroxyestra-1,3,5(10)-triene-1,3-17beta)-1,3-propylenediamine, Estra-1,3,5(10)-trien-3-ol, 17-((3-aminopropyl)amino)-, (17beta)-, RefChem:176150, DTXCID401434250, 17beta-[(3-Aminopropyl)amino]estra-1(10),2,4-trien-3-ol
Theoretical properties:
molecular_formula: C21H32N2O
molecular_weight: 328.5 g/mol
exact_mass: 328.251463648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 58.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Prodiame, also known as 17β-((3-aminopropyl)amino)estradiol, is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was first described in 1983 and was never marketed.
Compound: Pentolame
SMILES: Oc1cc2c([C@@H]3[C@H]([C@H]4[C@]([C@@H](NCCCCCO)CC4)(C)CC3)CC2)cc1
InChIKey: CYIRNKIFROUCMA-VROINQGHSA-N
Synonyms: Pentolame, 150748-24-6, DTXSID801188752, RefChem:905656, DTXCID501620034, (17beta)-17-((5-Hydroxypentyl)amino)estra-1,3,5(10)-trien-3-ol, 17 beta-(5'-hydroxy-1'-pentylamino)-1,3,5(10)-estratrien-3-ol, 17-beta-(5-hydroxy-1-pentylamino)-1,3,5(10)-estratrien-3-ol, 17beta-[(5-Hydroxypentyl)amino]estra-1(10),2,4-trien-3-ol
Theoretical properties:
molecular_formula: C23H35NO2
molecular_weight: 357.5 g/mol
exact_mass: 357.266779359 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 52.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentolame, also known as 17β-((5-hydroxypentyl)amino)estradiol is a synthetic, steroidal estrogen and a 17β-aminoestrogen with anticoagulant effects that was first described in 1993 and was never marketed.