JAZL/ChemGist-CHON huggingface dataset:
Compound: (S)-Scoulerine
SMILES: O(c1c(O)cc2[C@H]3N(Cc4c(O)c(OC)ccc4C3)CCc2c1)C
InChIKey: KNWVMRVOBAFFMH-HNNXBMFYSA-N
Synonyms: (S)-Scoulerine, Scoulerin, 6451-73-6, (-)-Scoulerine, (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol, (13aS)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquino[3,2-a]isoquinoline-2,9-diol, MLS002153900, (-)-Scoulerin, SMR001233249, (13aS)-5,8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol, S-SCOULERINE, 3,10-Dimethoxy-13a-alpha-berbine-2,9-diol, SR-01000841247, Skoulerine, SLX, Prestwick3_000601, BSPBio_000502, SCHEMBL679505, BPBio1_000554, cid_439654, orb1297212, CHEMBL1235966, SCHEMBL29462969, SCHEMBL29617585, BDBM83974, CHEBI:17129, (S)-(-)-Scoulerine; (S)-Scoulerine;Scoulerin; Scoulerine, (-)-; l-Scoulerine, DTXSID001366560, GLXC-18286, HMS2096J04, HMS2235B07, HY-N1255, MFCD00221721, (12bS)-3,10-dimethoxy-7,8,12b,13-tetrahydro-5H-6-azatetraphene-4,11-diol, AKOS040760698, EBC-510459, FS27806, (13aS)-5,8,13,13a-tTtrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol, NCGC00179539-03, MS-24890, 3,10-Dimethoxy-13a?-berbine-2,9-diol, (+/-)-3,10-Dimethoxy-berbine-2,9-diol, AB00513867, CS-0016658, NS00093934, C02106, Q7438285, SR-01000841247-3, SR-01000841247-4, BRD-K62609077-001-02-2, (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolin[2,1-b]isoquinoline-2,9-diol, (13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[3,2-a]isoquinoline-2,9-diol, (13as)-5, 8,13,13a-tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol, (S)-3,10-dimethoxy-5,8,13,13a-tetrahydro-6H-isoquinolino[3,2-a]isoquinoline-2,9-diol, 5,8,13,13a-Tetrahydro-3,10-dimethoxy-6H-dibenzo[a,g]quinolizine-2,9-diol
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 62.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-scoulerine is a berberine alkaloid isolated from Corydalis saxicola. It has a role as an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is a berberine alkaloid and an organic heterotetracyclic compound.
chebi: A berberine alkaloid isolated from  <em>Corydalis saxicola</em>.
chembl: SCOULERINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Scoulerine, also known as discretamine and aequaline, is a benzylisoquinoline alkaloid (BIA) that is derived directly from (S)-reticuline through the action of berberine bridge enzyme. It is a precursor of other BIAs, notably berberine, noscapine, (S)-tetrahydropalmatine, and (S)-stylopine, as well as the alkaloids protopine, and sanguinarine.  It is found in many plants, including opium poppy, Croton flavens, and certain plants in the genus Erythrina. 
Studies show that scoulerine is an antagonist in vitro at the α2-adrenoceptor, α1D-adrenoceptor and 5-HT receptor. It has also been found to be a GABAA receptor agonist in vitro.
Compound: ETHADIONE
SMILES: O=C1OC(C)(C)C(N1CC)=O
InChIKey: SIGSNYAYBSJATD-UHFFFAOYSA-N
Synonyms: ETHADIONE, Epinyl, Petisan, Neo-Absentol, 520-77-4, 3-ethyl-5,5-dimethyl-1,3-oxazolidine-2,4-dione, NSC-27168, I0F8O700BB, 3-Ethyl-5,5-dimethyl-2,4-oxazolidinedione, 3-Ethyl-5,5-dimethyl-2,4-diketooxazolidine, DTXSID90199972, RefChem:591357, DTXCID50122463, 208-297-0, Petidion, Ethadionum, Didione, Dimedion, Aethadion, Dimedione, Petidiol, 3-Ethyl-5,5-dimethyloxazolidine-2,4-dione, Ethylmethyloxyzolidin-dion, UNII-I0F8O700BB, EINECS 208-297-0, NSC 27168, ETHADIONE [MI], 3-Ethyl-5,5-dimethyl-2,4-oxazolinedione, ETHADIONE [MART.], ETHADIONE [WHO-DD], SCHEMBL35279, CHEMBL93047, 2, 3-ethyl-5,5-dimethyl-, SCHEMBL4757301, CHEBI:81296, SIGSNYAYBSJATD-UHFFFAOYSA-N, NSC27168, AKOS006271880, DB13799, NS00032417, 2,4-Oxazolidinedione, 3-ethyl-5,5-dimethyl-, C17724, Q5402835
Theoretical properties:
molecular_formula: C7H11NO3
molecular_weight: 157.17 g/mol
exact_mass: 157.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 46.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethadione is an oxazolidinone.
chembl: ETHADIONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Ethadione is an anticonvulsant medication in the oxazolidinedione family used mainly to treat seizures.
Compound: Hasubanonine
SMILES: O=C1C(OC)=C(OC)[C@]23N(C)CC[C@]3(C1)c4c(OC)c(OC)ccc4CC2
InChIKey: DXUSNRCTWFHYFS-LEWJYISDSA-N
Synonyms: Hasubanonine, 1805-85-2, 9TLC4WA6XC, 7,8-Didehydro-3,4,7,8-tetramethoxy-17-methylhasubanan-6-one, Hasubanan-6-one, 7,8-didehydro-3,4,7,8-tetramethoxy-17-methyl-, (1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraen-13-one, (1S,10S)-3,4,11,12-tetramethoxy-17-methyl-17-azatetracyclo(8.4.3.01,10.02,7)heptadeca-2(7),3,5,11-tetraen-13-one, RefChem:914139, hasbanonine, UNII-9TLC4WA6XC, (-)-Hasubanonine, MLS002473203, AC1L9CHH, O-METHYLAKNADININE, HASUBANONINE [MI], SureCN518671, SCHEMBL518671, CHEBI:5629, CHEMBL1724728, SCHEMBL30723115, DTXSID50170969, HMS2225B14, HMS3328J03, SMR001397292, C09459, Q5680713, 3,4,7,8-Tetramethoxy-17-methyl-7,8-didehydrohasubanan-6-one
Theoretical properties:
molecular_formula: C21H27NO5
molecular_weight: 373.4 g/mol
exact_mass: 373.18892296 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 27
topological_polar_surface_area: 57.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hasubanonine is an isoquinoline alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Hasubanonine is a member of the hasubanan family of alkaloids. The alkaloid with an isoquinoline substructure has the molecular formula of C21H27NO5. The enantiomer of the natural product is being studied as a potential painkiller. Hasubanonine is structurally related to the morphinan class of opioid analgesics.
The enantioselective total synthesis of (–)-hasubanonine and related natural products, (−)-runanine, (−)-delavayine, and (+)-periglaucine B were first achieved by Prof. Seth Herzon and co-workers at Yale University in 2011.
Compound: 5-Hydroxyisourate
SMILES: O=C1NC(=O)C2(O)NC(N=C2N1)=O
InChIKey: LTQYPAVLAYVKTK-UHFFFAOYSA-N
Synonyms: 5-Hydroxyisourate, 6960-30-1, DU6PJ7L9BX, 5-hydroxy-3,7-dihydropurine-2,6,8-trione, NSC-69826, DTXSID10290591, 5,7-DIHYDRO-5-HYDROXY-1H-PURINE-2,6,8(3H)-TRIONE, 5-hydroxy-2,3,5,6,7,8-hexahydro-1H-purine-2,6,8-trione, RefChem:912989, DTXCID80241737, 5-hydroxyisouric acid, UNII-DU6PJ7L9BX, NSC 69826, 5-hydroxy-5,7-dihydro-1H-purine-2,6,8(3H)-trione, 5-Hydroxy-2,6-dioxo-2,5,6,7-tetrahydro-1H-purin-8-olate, 5-hydroxy-5,7-dihydro-1H-purine-2,6,8(9H)-trione, SCHEMBL997117, SCHEMBL11959537, SCHEMBL20520131, SCHEMBL21383432, CHEBI:18072, NSC69826, 5H-PURINE-2,5,6,8-TETROL, Q2823232
Theoretical properties:
molecular_formula: C5H4N4O4
molecular_weight: 184.11 g/mol
exact_mass: 184.02325462 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-hydroxyisouric acid is an oxopurine that is 5,7-dihydro-1H-purine-2,6,8(9H)-trione in which the hydrogen at position 5 is substituted by a hydroxy group. It has a role as a mouse metabolite and a human metabolite. It is functionally related to a 5,7-dihydro-1H-purine-2,6,8(9H)-trione. It is a conjugate acid of a 5-hydroxyisouric acid anion.
chebi: An oxopurine that is 5,7-dihydro-1<em>H</em>-purine-2,6,8(9<em>H</em>)-trione in which the hydrogen at position 5 is substituted by a hydroxy group.
wikipedia: 5-Hydroxyisourate is an organic compound that is produced by the oxidation of uric acid.  The conversion is a major pathway in the antioxidant properties of urate.  The conversion is catalysed by urate oxidase.  

5-Hydroxyisourate rearranges to allantoin.
Compound: hasubanan
SMILES: N1[C@]23[C@](c4c(cccc4)CC2)(CCCC3)CC1
InChIKey: RKWPQIQYRNOTMT-CVEARBPZSA-N
Synonyms: hasubanan, 8K38RGP7SY, 14510-67-9, CHEBI:35647, DTXSID60425891, RefChem:145321, DTXCID30376725, UNII-8K38RGP7SY, (3As-cis)-2,3,4,5-tetrahydro-3a,9b-butano-1H-benz(E)indole, 3a,9b-Butano-1H-benz(E)indole, 2,3,4,5-tetrahydro-, (3as-cis)-, (1R,10S)-17-azatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6-triene, SCHEMBL4756286, Q5680721
Theoretical properties:
molecular_formula: C16H21N
molecular_weight: 227.34 g/mol
exact_mass: 227.167399674 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hasubanan is an isoquinoline alkaloid and an isoquinoline alkaloid fundamental parent.
wikipedia: Hasubanan is an alkaloid with the chemical formula of C16H21N.  It forms the central core of a class of alkaloids known collectively as hasubanans.  The compound is derived from reticuline, as is morphinan, but is comparatively more oxidized and rearranged. It is similar to acutumine. 
Various alkaloids of this family have been synthesized in the laboratories.
Compound: methyl 2-amino-4-oxopentanoate
SMILES: O=C(OC)C(N)CC(=O)C
InChIKey: FLQHIIVXMKXKFT-UHFFFAOYSA-N
Synonyms: methyl 2-amino-4-oxopentanoate, 708967-57-1, SCHEMBL8520, methyl2-amino-4-oxopentanoate, AKOS006362109, EN300-1298373
Theoretical properties:
molecular_formula: C6H11NO3
molecular_weight: 145.16 g/mol
exact_mass: 145.07389321 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 69.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: α-Ketoisocaproic acid (α-KIC), also known as 4-methyl-2-oxovaleric acid, and its conjugate base and carboxylate, α-ketoisocaproate, are metabolic intermediates in the metabolic pathway for L-leucine. Leucine is an essential amino acid, and its degradation is critical for many biological duties. α-KIC is produced in one of the first steps of the pathway by branched-chain amino acid aminotransferase by transferring the amine on L-leucine onto alpha ketoglutarate, and replacing that amine with a ketone. The degradation of L-leucine in the muscle to this compound allows for the production of the amino acids alanine and glutamate as well. In the liver, α-KIC can be converted to a vast number of compounds depending on the enzymes and cofactors present, including cholesterol, acetyl-CoA, isovaleryl-CoA, and other biological molecules. Isovaleryl-CoA is the main compound synthesized from ɑ-KIC. α-KIC is a key metabolite present in the urine of people with Maple syrup urine disease, along with other branched-chain amino acids. Derivatives of α-KIC have been studied in humans for their ability to improve physical performance during anaerobic exercise as a supplemental bridge between short-term and long-term exercise supplements. These studies show that α-KIC does not achieve this goal without other ergogenic supplements present as well. α-KIC has also been observed to reduce skeletal muscle damage after eccentrically biased resistance exercises in people who do not usually perform those exercises.
SMILES: O=C(O)/C=C(/C=C/C=C(\C=C\C1=C(CCCC1(C)C)C)/C)\C
InChIKey: SHGAZHPCJJPHSC-ZVCIMWCZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A retinoic acid in which the exocyclic double bonds have 7<i>E</i>,9<i>Z</i>,11<i>E</i>,13<i>E</i> geometry.
chembl: ALITRETINOIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Oxabolone cipionate
SMILES: O=C1C(O)=C2[C@@H]([C@@H]3[C@H]([C@H]4[C@]([C@@H](OC(=O)CCC5CCCC5)CC4)(C)CC3)CC2)CC1
InChIKey: KHKDIUPVDIEHAH-KXLSUQFWSA-N
Synonyms: Oxabolone cipionate, 1254-35-9, Oxaboloni cipionas, Cipionate d'oxabolone, Cipionato de oxabolona, Esterbol depo, Oxaboloni cypionas, FI 5852, Ossabolone cipionato, Oxabolone cipionate [INN], Oxabolone 17-cyclopentanepropionate, Ossabolone cipionato [DCIT], 5RXY50Q01N, Oxaboloni cipionas [INN-Latin], Cipionate d'oxabolone [INN-French], EINECS 215-011-8, Cipionato de oxabolona [INN-Spanish], NSC-522767, FI-5852, OXABOLONE CIPIONATE [JAN], OXABOLONE CIPIONATE [MART.], OXABOLONE CIPIONATE [WHO-DD], NSC 522767, 4-hydroxy-19-nortestosterone 17beta-cypionate, OXABOLONE 17-CYCLOPENTANEPROPIONATE [MI], Oxaboloni cipionas (INN-Latin), 4,17beta-Dihydroxyestr-4-en-3-one 17-cyclopentanepropionate, OXABOLONE CIPIONATE (MART.), Cipionate d'oxabolone (INN-French), 4,17.BETA.-DIHYDROXYESTR-4-EN-3-ONE 17-CYCLOPENTANEPROPIONATE, Cipionato de oxabolona (INN-Spanish), oxabolone cipionato, (1S,2R,10R,11S,14S,15S)-6-hydroxy-15-methyl-5-oxotetracyclo(8.7.0.02,?.011,1?)heptadec-6-en-14-yl 3-cyclopentylpropanoate, (1S,2R,10R,11S,14S,15S)-6-hydroxy-15-methyl-5-oxotetracyclo[8.7.0.02,?.011,1?]heptadec-6-en-14-yl 3-cyclopentylpropanoate, RefChem:857004, A14AB03, 215-011-8, Oxabolone cypionate, Oxabolone cipioncate, DTXSID3046879, [(8R,9S,10R,13S,14S,17S)-4-hydroxy-13-methyl-3-oxo-2,6,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl] 3-cyclopentylpropanoate, 4,17beta-dihydroxy-estr-4-en-3-one 17-cyclopentylpropionate, UNII-5RXY50Q01N, KHKDIUPVDIEHAH-KXLSUQFWSA-N, NCGC00181156-01, SCHEMBL4821339, Oxabolone cipionate (JAN/INN), CHEMBL2105318, DTXCID1026879, CHEBI:31940, Tox21_112760, DB13185, CAS-1254-35-9, NS00005928, D01149, Q7115043, 4-Hydroxy-3-oxoestr-4-en-17beta-yl 3-cyclopentylpropanoate
Theoretical properties:
molecular_formula: C26H38O4
molecular_weight: 414.6 g/mol
exact_mass: 414.27700969 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 30
topological_polar_surface_area: 63.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Oxabolone cipionate is an organic molecular entity.
chembl: OXABOLONE CIPIONATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxabolone cipionate (INNTooltip International Nonproprietary Name, JANTooltip Japanese Accepted Name) (brand names Steranabol Depo, Steranabol Ritardo; former developmental code name FI-5852), or oxabolone cypionate, also known as 4-hydroxy-19-nortestosterone 17β-cypionate or estr-4-en-4,17β-diol-3-one 17β-cypionate, is synthetic and injected anabolic–androgenic steroid (AAS) and derivative of nandrolone (19-nortestosterone) which has been marketed in Europe. It is the C17β cypionate ester and a prodrug of oxabolone (4-hydroxy-19-nortestosterone).
Compound: Ethynylbenzene
SMILES: C(#C)c1ccccc1
InChIKey: UEXCJVNBTNXOEH-UHFFFAOYSA-N
Synonyms: Ethynylbenzene, PHENYLACETYLENE, 536-74-3, Phenylethyne, Benzene, ethynyl-, 1-Phenylethyne, Phenylacetylide, phenyl-acetylene, 239WSR2IBO, NSC-4957, DTXSID1060211, RefChem:596816, DTXCID1041477, 208-645-1, ethynyl-benzene, phenyl acetylene, Ethyne, phenyl-, Acetylene, phenyl-, 126716-66-3, C8H6, ethynyl benzene, Phenylacethylene, MFCD00008570, ETHYNYL-D-BENZENE, 1-ethynylbenzene, 1-phenylacetylene, 120851-94-7, NSC 4957, EINECS 208-645-1, UNII-239WSR2IBO, ethynylbenzen, phenylacetylen, Ethinylbenzene, AI3-24180, 1-ethynyl-benzene, Phenylacetylene, 98%, Ph-C=CH, Phenylacetylene, ~98%, ETHYNYLBENZENE [MI], SCHEMBL4884, WLN: 1UU1R, SCHEMBL19754, SCHEMBL185154, SCHEMBL208286, SCHEMBL209013, SCHEMBL209362, SCHEMBL361135, CHEMBL234833, SCHEMBL1756357, SCHEMBL4297769, SCHEMBL7131415, NSC4957, CHEBI:167069, SBB040919, AKOS000269051, ETHYNYL-BENZENE (PHENYLACETYLENE), MSK162554-1000L, AS-12473, Phenylacetylene, purum, >=97.0% (GC), E0196, NS00020424, ST50214525, EN300-19670, D90456, F003009, Q417321, Ethynylbenzene Solution in Dichloromethane, 1000ug/mL, F0001-1393, Ethynyl Phenyl Ether; Phenoxyacetylene; Phenyl Ethynyl Ether;, InChI=1/C8H6/c1-2-8-6-4-3-5-7-8/h1,3-7
Theoretical properties:
molecular_formula: C8H6
molecular_weight: 102.13 g/mol
exact_mass: 102.0469501914 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 2.06 [mmHg]
Descriptions:
pubchem: Ethynylbenzene is a member of benzenes.
chembl: PHENYLACETYLENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenylacetylene is an alkyne hydrocarbon containing a phenyl group. It exists as a colorless, viscous liquid. In research, it is sometimes used as an analog for acetylene; being a liquid, it is easier to handle than acetylene gas.
Compound: NSC84054
SMILES: O=C1C=C2C(C3C(C4C(C(OC(=O)CCCCC)(C(=O)C)CC4)(C)CC3)CC2)CC1
InChIKey: XURCMZMFZXXQDJ-UHFFFAOYSA-N
Synonyms: NSC84054, 17.alpha.-Hydroxy-19-norprogesterone caproate, 17.alpha.-Hydroxy-19-norprogesterone capronate, 19-Norprogesterone, hexanoate, SCHEMBL147686, 19-Norpregn-4-ene-3, 17-hydroxy-, hexanoate, 19-Norpregn-4-ene-3, 17-[(1-oxohexyl)oxy]-
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4([C@@H](CC(O)CC4)CC3)C)CC2)CC1)C
InChIKey: QGXBDMJGAMFCBF-ZPYLCCTASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An androstanoid that is 5α-androstane having a hydroxy substituent at the 3α-position and an oxo group at the 17-position. It is a metabolite of dehydroepiandrosterone .
SMILES: O=c1occ([C@@H]2[C@@]3([C@@](O)([C@H]4[C@@H]([C@@]5(C(=C[C@@H](O[C@@H]6O[C@H]([C@H](O)[C@H]([C@H]6O)O)C)CC5)CC4)C)CC3)CC2)C)cc1
InChIKey: MYEJFUXQJGHEQK-ALRJYLEOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PROSCILLARIDIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: Oc1ccc(/C(/C(/c2ccc(O)cc2)=C\C)=C\C)cc1
InChIKey: NFDFQCUYFHCNBW-CCHMCBCZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An olefinic compound that is hexa-2,4-diene substituted by 4-hydroxyphenyl groups at positions 3 and 4 respectively.
Compound: NORGESTRIENONE
SMILES: O=C1C=C2C(=C3C=C[C@@]4([C@](O)(C#C)CC[C@H]4[C@@H]3CC2)C)CC1
InChIKey: GVDMJXQHPUYPHP-FYQPLNBISA-N
Synonyms: NORGESTRIENONE, 848-21-5, Norgestrienona, Norgestrienonum, 17-Hydroxy-19-nor-17alpha-pregna-4,9,11-trien-20-yn-3-one, 89386PYU9O, NSC-101105, DTXSID30878491, A301, A 301, RefChem:166619, G03AC07, DTXCID001016537, 19-Norpregna-4,9,11-trien-20-yn-3-one, 17-hydroxy-, (17alpha)-, (1R,3aS,3bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,11aH-cyclopenta(a)phenanthren-7-one, 212-698-6, Ethynyl trienolone, (8S,13S,14S,17R)-17-ethynyl-17-hydroxy-13-methyl-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-one, Norgestrienone (INN), Planor, NORGESTRIENONE [INN], R 2010, 17alpha-Ethynyltrienolone, Norgestrienone [INN:DCF], 17-alpha-Ethynyl-17-beta-hydroxyestra-4,9,11-trien-3-one, Norgestrienonum [INN-Latin], Norgestrienona [INN-Spanish], EINECS 212-698-6, NSC 101105, BRN 6230207, UNII-89386PYU9O, 17-Hydroxy-19-nor-17-alpha-pregna-4,9,11-trien-20-yn-3-one, NORGESTRIENONE [MI], NSC 101105; Ogyline; Planor; R 2010; RU 2010, SCHEMBL146644, NORGESTRIENONE [MART.], orb1695868, NORGESTRIENONE [WHO-DD], CHEMBL1908319, CHEBI:135231, 19-Nor-17-alpha-pregna-4,9,11-trien-20-yn-3-one, 17-hydroxy-, 19-Nor-17alpha-pregna-4,9,11-trien-20-yn-3-one, 17-hydroxy-, 19-Norpregna-4,9,11-trien-20-yn-3-one, 17-hydroxy-, (17-alpha)-, AKOS040753312, DB13563, DA-56257, HY-111302, CS-0034886, NS00042024, D07220, Q7051184, 17-Hydroxy-17alpha-19-norpregna-4,9,11-trien-20-yn-3-one, 17-Hydroxy-19-nor-17.alpha.-pregna-4,9,11-trien-20-yn-3-one
Theoretical properties:
molecular_formula: C20H22O2
molecular_weight: 294.4 g/mol
exact_mass: 294.161979940 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Norgestrienone is a steroid. It has a role as an estrogen.
chembl: NORGESTRIENONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Norgestrienone, sold under the brand names Ogyline, Planor, and Miniplanor, is a progestin medication which has been used in birth control pills, sometimes in combination with ethinylestradiol. It was developed by Roussel Uclaf and has been registered for use only in France. Under the brand name Planor, it has been marketed in France as 2 mg norgestrienone and 50 μg ethinylestradiol tablets. It is taken by mouth.
Norgestrienone is a progestin, or a synthetic progestogen, and hence is an agonist of the progesterone receptor, the biological target of progestogens like progesterone. It has some androgenic activity.
Norgestrienone was first described in the literature in 1965. It is sometimes referred to as a "second-generation" progestin. Norgestrienone is no longer available.
SMILES: O=C/1NCC(=O)N([C@H](C(=O)N[C@H](C(N(\C1=C/c2ccccc2)C)=O)CC(C)C)C)C
InChIKey: SIIRBDOFKDACOK-LFXZBHHUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Daca
SMILES: O=C(NCCN(C)C)c1c2nc3c(cccc3)cc2ccc1
InChIKey: XBGNERSKEKDZDS-UHFFFAOYSA-N
Synonyms: Daca, 89459-25-6, Acridine carboxamide, N-[2-(dimethylamino)ethyl]acridine-4-carboxamide, DACA-N, N-(2-(dimethylamino)ethyl)acridine-4-carboxamide, NSC-601316, NSC 601316, N-(2'-(dimethylamino)ethyl)acridine-4-carboxamide, 4-Acridinecarboxamide, N-[2-(dimethylamino)ethyl]-, SN 22995, 4-Acridinecarboxamide, N-(2-(dimethylamino)ethyl)-, DTXSID60237739, 0N3V8R4E13, RefChem:109390, DTXCID60160230, N-(2-(Dimehtylamino)ethyl)acridine-4-carboxamide, XR-5000, N-(2-(Dimethylamino)ethyl)-4-acridinecarboxamide, N-[2-(dimethylamino)ethyl]-4-acridinecarboxamide, CCRIS 4457, BRN 6066471, UNII-0N3V8R4E13, XBGNERSKEKDZDS-UHFFFAOYSA-N, N-(2-(Dimehtylamino)ehtyl)acridine-4-carboxamide, CHEMBL9940, SCHEMBL105276, orb1698960, SCHEMBL29369424, GLXC-04332, MFCD00869683, NSC754367, XR5000, NSC 601316 [WHO-DD], AKOS028110743, DB11880, NSC-754367, AS-68353, DB-199128, HY-100777, CS-0020294, NS00069196, D93759, N-[2-(Dimethylamino)ethyl]acridine-4-carboxamide,, Q4675115
Theoretical properties:
molecular_formula: C18H19N3O
molecular_weight: 293.4 g/mol
exact_mass: 293.152812238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 45.2 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.
wikipedia: Deferred Action for Childhood Arrivals (DACA) is a United States immigration policy that allows some individuals who, on June 15, 2012, were physically present in the United States with no lawful immigration status after having entered the country as children at least five years earlier, to receive a renewable two-year period of deferred action from deportation and to be eligible for an employment authorization document (work permit).
On November 9, 2023, an appeal was brought before the United States Court of Appeals for the Fifth Circuit to determine whether a September 2023 federal district court order that would terminate the codified form of DACA, based on it being in violation of federal law, will be upheld and implemented. Oral argument in the case was heard on October 10, 2024.