JAZL/ChemGist-CHON huggingface dataset:
Compound: Hydroxydione
SMILES: O=C1C[C@@H]2[C@]([C@@H]3[C@H]([C@H]4[C@]([C@@H](C(=O)CO)CC4)(C)CC3)CC2)(C)CC1
InChIKey: USPYDUPOCUYHQL-VEVMSBRDSA-N
Synonyms: Hydroxydione, 303-01-5, 5beta-dihydrodeoxycorticosterone, Viadryl, 21-hydroxy-5beta-pregnane-3,20-dione, B7VFN88375, NSC-86000, 21-Hydroxy-5 alpha-pregnane-3,20-dione, CHEBI:86384, 5 alpha-dihydro-11-Deoxycorticosterone, Pregnane-3,20-dione, 21-hydroxy-, (5beta)-, RefChem:147168, (1S,2S,7R,10R,11S,14S,15S)-14-(2-hydroxyacetyl)-2,15-dimethyltetracyclo(8.7.0.02,?.011,1?)heptadecan-5-one, (5R,8R,9S,10S,13S,14S,17S)-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one, 21-Hydroxy-5beta-pregnan-3,20-dion, Hydroxydione;, 21-Hydroxypregnane-3,20-dione #, UNII-B7VFN88375, NSC 86000, 5b-Dihydrodeoxycorticosterone, 21-Hydroxypregnan-3,20-dion, orb1942620, SCHEMBL9510938, Hydroxydione, (5 alpha)-isomer, DTXSID401027269, NSC86000, 21-Hydroxy-5b-pregnane-3,20-dione, 5.beta.-Pregnan-21-ol-3,20-dione, DB08956, (5beta)-21-hydroxypregnane-3,20-dione, DA-57028, Pregnane-3, 21-hydroxy-, (5.beta.)-, HY-148156, CS-0613906, NS00069936, Pregnane-3,20-dione,21-hydroxy-, (5b)-, 21-HYDROXY-5.BETA.-PREGNANE-3,20-DIONE, Pregnane-3,20-dione, 21-hydroxy-, (5.beta.)-, Q3792004
Theoretical properties:
molecular_formula: C21H32O3
molecular_weight: 332.5 g/mol
exact_mass: 332.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5beta-dihydrodeoxycorticosterone is a 3-oxo-5beta-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond. It has a role as a human xenobiotic metabolite. It is a primary alpha-hydroxy ketone, a 3-oxo-5beta-steroid, a 21-hydroxy steroid and a 20-oxo steroid. It is functionally related to an 11-deoxycorticosterone. It derives from a hydride of a 5beta-pregnane.
chebi: A 3-oxo-5β-steroid formed from 11-deoxycorticosterone by reduction across the C4-C5 double bond.
wikipedia: Hydroxydione, as hydroxydione sodium succinate (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name, BANTooltip British Approved Name) (brand names Viadril, Predion, and Presuren), also known as 21-Hydroxy-5β-pregnane-3,20-dione, is a neuroactive steroid which was formerly used as a general anesthetic, but was discontinued due to incidence of thrombophlebitis in patients. It was introduced in 1957, and was the first neuroactive steroid general anesthetic to be introduced for clinical use, an event which was shortly preceded by the observation in 1954 of the sedative properties of progesterone in mice.
Compound: Alfadolone
SMILES: O=C1[C@@H]2[C@@]3([C@H](C[C@H](O)CC3)CC[C@H]2[C@@H]4CC[C@@H]([C@]4(C1)C)C(=O)CO)C
InChIKey: XWYBFXIUISNTQG-VKMGZQQJSA-N
Synonyms: Alfadolone, Alphadolone, 14107-37-0, Alfadolona, Alfadolonum, GR 2/1574, OE1C96974E, GR-2/1574, 3-alpha,21-Dihydroxy-5-alpha-pregnane-11,20-dione, RefChem:110681, 237-961-2, 21-Acetoxy-3-alpha-hydroxy-5-alpha-pregnane-11,20-dione, 3alpha,21-Dihydroxy-5alpha-pregnane-11,20-dione, (3R,5S,8S,9S,10S,13S,14S,17S)-3-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one, Alfadolonum [INN-Latin], Alfadolona [INN-Spanish], Alfadalone, Alfadolone [INN:BAN:DCF], UNII-OE1C96974E, EINECS 237-961-2, ALFADOLONE [INN], ALFADOLONE [WHO-DD], SCHEMBL57673, orb1698564, Allotetrahydro-11-dehydrocortico, CHEMBL2104019, XWYBFXIUISNTQG-VKMGZQQJSA-N, DTXSID501016382, AKOS040750316, V140, HY-117979, CS-0068773, (3a,5a)-3,21-dihydroxy-Pregnane-11,20-dione, 5-alpha-Pregnan-3-alpha, 21-diol-11,20-dione, 3-alpha,21-Dihydroxy-5alpha-pregnane-11,20-dione, J-007455, Q4721853, (3alpha,5alpha)-3,21-Dihydroxypregnane-11,20-dione, 5-alpha-Pregnane-11,20-dione, 3-alpha,21-dihydroxy-
Theoretical properties:
molecular_formula: C21H32O4
molecular_weight: 348.5 g/mol
exact_mass: 348.23005950 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ALFADOLONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alfadolone (INN), or alphadolone is a neuroactive steroid and general anesthetic. Along with alfaxolone, as alfadolone acetate, it is one of the components of the anesthetic drug mixture althesin.
Compound: (+)-cis-2-Aminomethylcyclopropane carboxylic acid
SMILES: O=C(O)[C@@H]1[C@H](CN)C1
InChIKey: QUFMERRXRMSAPZ-IMJSIDKUSA-N
Synonyms: (+)-cis-2-Aminomethylcyclopropane carboxylic acid, 324080-83-3, (1S,2R)-2-(aminomethyl)cyclopropane-1-carboxylic acid, CHEMBL230115, Cyclopropanecarboxylic acid, 2-(aminomethyl)-, (1S,2R)-, rac-(1R,2S)-2-(aminomethyl)cyclopropane-1-carboxylic acid, (1S,2R)-2-(Aminomethyl)Cyclopropanecarboxylic Acid, 74028-33-4, 3V6GC2SPR6, SCHEMBL340609, DTXSID201027275, BDBM50241194, EN300-384267, (1S,2R)-2-aminomethyl-cyclopropanecarboxylic acid, Q4540631, (1s,2r)-(+)-2-(aminomethyl)-cyclopropane-1-carboxylic acid
Theoretical properties:
molecular_formula: C5H9NO2
molecular_weight: 115.13 g/mol
exact_mass: 115.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 63.3 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: (+)-cis-2-Aminomethylcyclopropane carboxylic acid ((+)-CAMP) is an agonist for the GABAA-rho receptor.
Compound: asperlicin
SMILES: O=C1N[C@H](c2nc3ccccc3c(n2-c4c1cccc4)=O)C[C@]5(O)c6c(cccc6)N7[C@@H]5N[C@@H](CC(C)C)C7=O
InChIKey: MGMRIOLWEROPJY-FPACPZPDSA-N
Synonyms: asperlicin, 93413-04-8, U0MJE9LRXV, (7S)-7-[[(2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo[1,2-a]indol-4-yl]methyl]-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione, (S-(2alpha,9beta,9(R*),9alpha,beta))-6,7-Dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, DTXSID20918456, Quinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, 6,7-dihydro-7-((2,3,9,9a-tetrahydro-9-hydroxy-2-(2-methylpropyl)-3-oxo-1H-imidazo(1,2-a)indol-9-yl)methyl)-, (2S-(2alpha,9beta,9(R*),9abeta))-, (7S)-6,7-DIHYDRO-7-(((2S,9S,9AS)-2,3,9,9A-TETRAHYDRO-9-HYDROXY-2-(2-METHYLPROPYL)-3-OXO-1H-IMIDAZO(1,2-A)INDOL-9-YL)METHYL)QUINAZOLINO(3,2-A)(1,4)BENZODIAZEPINE-5,13-DIONE, (7S)-7-(((2S,3aS,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, RefChem:114956, DTXCID901511546, (7S)-7-(((2S,4S)-4-hydroxy-2-(2-methylpropyl)-1-oxo-3,3a-dihydro-2H-imidazo(1,2-a)indol-4-yl)methyl)-6,7-dihydroquinazolino(3,2-a)(1,4)benzodiazepine-5,13-dione, CHEMBL283117, UNII-U0MJE9LRXV, ASPERLICIN [MI], (-)-ASPERLICIN, orb2942970, SCHEMBL1004269, GLXC-03821, BDBM50019777, HY-N14304, Q4807912, (7S)-7-{[(2S,9S,9aS)-9-Hydroxy-2-(2-methylpropyl)-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-yl]methyl}-6,7-dihydroquinazolino[3,2-a][1,4]benzodiazepine-5,13-dione, 7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione, 7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione (Asperlicin), 7-(9-Hydroxy-2-isobutyl-3-oxo-2,3,9,9a-tetrahydro-1H-imidazo[1,2-a]indol-9-ylmethyl)-6,7-dihydro-6,8,13a-triaza-benzo[3,4]cyclohepta[1,2-b]naphthalene-5,13-dione(asperlicin)
Theoretical properties:
molecular_formula: C31H29N5O4
molecular_weight: 535.6 g/mol
exact_mass: 535.22195442 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 40
topological_polar_surface_area: 114 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ASPERLICIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Asperlicin is a mycotoxin, derived from the fungus Aspergillus alliaceus. It acts as a selective antagonist for the cholecystokinin receptor CCKA, and has been used as a lead compound for the development of a number of novel CCKA antagonists with potential clinical applications. He et al. 1998 present a synthesis from aryl iodide and vinyl iodide.
Compound: Congressane
SMILES: C12C3C4C5CC(C3)CC1C5CC(C2)C4
InChIKey: ZICQBHNGXDOVJF-UHFFFAOYSA-N
Synonyms: Congressane, Diamantane, 2292-79-7, Diadamantane, pentacyclo[7.3.1.14,12.02,7.06,11]tetradecane, (6)Diadamantane, KYM5H16I3I, 3,5,1,7-[1,2,3,4]Butanetetraylnaphthalene, decahydro-, CONGRESSANE [MI], decahydro-3,5,1,7-(1,2,3,4)butanetetraylnaphthalene, Pentacyclo(7.3.1.14,12.02,7.06,11)tetradecane, CHEBI:38223, pentacyclo[7.3.1.1(4,12).0(2,7).0(6,11)]tetradecane, DTXSID60177464, 3,5,1,7-(1,2,3,4)Butanetetraylnaphthalene, decahydro-, pentacyclo[7.3.1.1^{4,12}.0^{2,7}.0^{6,11}]tetradecane, pentacyclo(7.3.1.1(4,12).0(2,7).0(6,11))tetradecane, pentacyclo(7.3.1.1^(4,12).0^(2,7).0^(6,11))tetradecane, RefChem:578640, DTXCID9099955, 850-415-3, MFCD00171301, PENTACYCLO[7.3.1.1?,(1)(2).0(2),?.0?,(1)(1)]TETRADECANE, UNII-KYM5H16I3I, starbld0016569, SCHEMBL242746, AKOS008965401, AKOS025310727, FD07743, AS-69319, SY053240, DB-046025, CS-0309175, D2876, NS00096318, EN300-16595, T70601, Q5270645, pentacyclo[7.3.1.1?,??.0?,?.0?,??]tetradecane, 3,5,1,7-[1,2,3,4]Butanetetraylnaphthalene,decahydro-, Pentacyclo[7.3.1.1~4,12~.0~2,7~.0~6,11~]tetradecane, Pentacyclo[7.3.1.1.(4,12).0(2,7).0(6,11)]tetradecane(diamantan)
Theoretical properties:
molecular_formula: C14H20
molecular_weight: 188.31 g/mol
exact_mass: 188.156500638 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 14
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diamantane is a polycyclic cage and a polycyclic alkane.
wikipedia: Diamantane (also called congressane) is an organic compound that is a member of the diamondoids. These are cage hydrocarbons with structures similar to a subunit of the diamond lattice. It is a colorless solid that has been a topic of research since its discovery in oil and separation from deep natural gas condensates. Diamondoids such as diamantane exhibit unusual properties, including low surface energies, high densities, high hydrophobicities, and resistance to oxidation.
Compound: 709026-07-3
SMILES: O=C(NC1Cc2c(N3CCN(C)CC3)ccc(c2CC1)C)c4ccc(N5CCOCC5)cc4
InChIKey: IHDRUIHIJWCTIY-UHFFFAOYSA-N
Synonyms: 709026-07-3, SCHEMBL5106853, EBC-12233, EN300-27694500, N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-(morpholin-4-yl)benzamide, N-[5-methyl-8-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydronaphthalen-2-yl]-4-morpholin-4-ylbenzamide
Theoretical properties:
molecular_formula: C27H36N4O2
molecular_weight: 448.6 g/mol
exact_mass: 448.28382640 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 33
topological_polar_surface_area: 48.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Coddingtonia is a genus of Asian ray spiders that was first described by J. A. Miller, C. E. Griswold, & C. M. Yin in 2009. It is a senior synonym of Luangnam.
Compound: 2-Ethyl-2-phenylmalonamide
SMILES: O=C(N)C(c1ccccc1)(C(=O)N)CC
InChIKey: JFZHPFOXAAIUMB-UHFFFAOYSA-N
Synonyms: 2-Ethyl-2-phenylmalonamide, Phenylethylmalonamide, 7206-76-0, PEMA, 2-ETHYL-2-PHENYLPROPANEDIAMIDE, Phenylethylmalondiamide, 2-Phenyl-2-ethylmalondiamide, Propanediamide, 2-ethyl-2-phenyl-, PEMA (amide), Malonamide, 2-ethyl-2-phenyl-, 2-Ethyl-2-phenylmalondiamide, 2-ethyl-2-phenyl-propanediamide, Ethylphenylmalondiamide, 2-Phenyl-2-ethylmalonamide, DTXSID3025885, 67CFD7341W, Ethylphenylmalonamide, 2 Ethyl 2 Phenylmalonamide, RefChem:173058, DTXCID505885, 230-583-9, Propanediamide,2-ethyl-2-phenyl-, PEMA-d5, 80147-40-6, ethylphenylmethane-1,1-dicarboxamide, 4-Hydroxybenzenesulfonic Acid (85%), Primidone EP Impurity A, EINECS 230-583-9, BRN 1966103, UNII-67CFD7341W, CCRIS 4700, 4-Hydroxyphenylsulfonic acid; 4-Phenolsulfonic acid; NSC 227908; p-Hydroxybenzenesulfonic acid; p-Phenolsulfonic acid; p-Sulfophenol, phenyl-ethylmalonamide, Oprea1_383473, Phenylethylmalonamide (PEMA), 4-09-00-03386 (Beilstein Handbook Reference), SCHEMBL341785, CHEBI:8097, CHEMBL249467, 2-Ethyl-2-phenylmalonic diamide, JFZHPFOXAAIUMB-UHFFFAOYSA-, MFCD00008012, SBB015048, STL415949, AKOS024284175, FE23105, PHENYL-2-ETHYLMALONDIAMIDE, 2-, ST073190, PRIMIDONE IMPURITY A [EP IMPURITY], NS00009497, C07499, Q3742460, InChI=1/C11H14N2O2/c1-2-11(9(12)14,10(13)15)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,14)(H2,13,15)
Theoretical properties:
Physical properties:
Descriptions:
chembl: PHENYLETHYLMALONAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 2-azido-n,n-dimethylethanamine
SMILES: [N+](=NCCN(C)C)=[N-]
InChIKey: XIXCIVDAWWCJJR-UHFFFAOYSA-N
Synonyms: 2-azido-n,n-dimethylethanamine, 86147-04-8, 2-Dimethylaminoethylazide, 4RXN7MWX34, DTXSID40624284, RefChem:1062295, DTXCID70575038, (2-azidoethyl)dimethylamine, 2-Azido-N,N-dimethylethan-1-amine, Ethanamine, 2-azido-N,N-dimethyl-, MFCD14652245, DMAZ, N,N-Dimethyl-2-azidoethylamine, (2-zidoethyl)imethylamine, 2-(dimethylamino) ethyl azide, SCHEMBL15268388, 2-azido-N,N-dimethyl-ethanamine, LDA14704, Ethylamine, 2-azido-N,N-dimethyl-, AC9812, AKOS010631080, SY262047, F836377, (diazyn-1-ium-1-yl)[2-(dimethylamino)ethyl]azanide, Q3009643
Theoretical properties:
Physical properties:
Descriptions:
wikipedia: 2-Dimethylaminoethylazide (DMAZ) is a liquid rocket fuel being investigated for use as a spacecraft propellent to replace the toxic, carcinogenic monomethylhydrazine. It is a member of the competitive impulse non-carcinogenic hypergol (CINCH) family which were assessed as a replacement for hydrazine-derived propellants. DMAZ was also found to be sensitive to impact, direct flame, shock wave, heat in confined space, and electrostatic discharge.
Compound: N-naphthalen-2-yl-5-oxopyrrolidine-2-carboxamide
SMILES: O=C1NC(C(=O)Nc2cc3c(cccc3)cc2)CC1
InChIKey: BZEPQNMASTUAMY-UHFFFAOYSA-N
Synonyms: N-naphthalen-2-yl-5-oxopyrrolidine-2-carboxamide, N-naphthalen-2-yl-5-oxoprolinamide, (S)-N-(Naphthalen-2-yl)-5-oxopyrrolidine-2-carboxamide, L-Pyrrolidonyl-beta-naphthylamide, (S)-N-2-Naphthyl-5-oxopyrrolidine-2-carboxamide, UNII-6G5U8A2YEH, 2-Pyrrolidinecarboxamide,N-2-naphthalenyl-5-oxo-,(2S)-, DTXSID201336799, L-Pyroglutamic acid-b-naphthylamide, EINECS 244-809-9, BBL021732, MFCD08752890, STK894449, AKOS005144535, SB47265, CS-0442574, NS00050579, N-(2-naphthyl)-5-oxo-2-pyrrolidinecarboxamide, N-(2-naphthyl)-5-oxo-pyrrolidine-2-carboxamide, N-2-Naphthalenyl-5-oxo-2-pyrrolidinecarboxamide, N-(naphthalen-2-yl)-5-oxopyrrolidine-2-carboxamide, Q7263776, Sulfo-N-succinimidyl (N-Iodoacetyl)aminobenzoate 90%, Z28157965, Pyrrolidonyl-beta-naphthylamide, CID90745, L -Pyrrolidonyl- beta-naphthylamide, EINECS 244-809-9, L-PYROGLUTAMIC ACIDbeta-NAPHTHYLAMIDE, (S)-N-2-Naphthyl-5-oxopyrrolidine-2-carboxamide, 2-Pyrrolidinecarboxamide, N-2-naphthalenyl-5-oxo-, (S)-, 22155-91-5
Theoretical properties:
molecular_formula: C15H14N2O2
molecular_weight: 254.28 g/mol
exact_mass: 254.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 58.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An <small>L</small>-proline derivative that is the amide obtained by formal condensation of the carboxy group of 5-oxo-<small>L</small>-proline with the amino group of 2-naphthylamine.
wikipedia: Pyrrolidonyl-β-naphthylamide (PYR) is a molecule used in microbiology to detect the presence of pyrrolidonyl peptidase.  In the presence of bacteria with pyrrolidonyl peptidase, it is broken down to pyroglutamic acid and 2-naphthylamine. To detect this process, p-dimethylaminocinnamaldehyde is added and a change to a pink color can then be detected.
Compound: Cyclopropene
SMILES: C1=C[C]1
InChIKey: VVLPCWSYZYKZKR-UHFFFAOYSA-N
Synonyms: Cyclopropene, 1-Cyclopropene, 2781-85-3, 7B8994OHJ0, CHEBI:51205, DTXSID20893759, RefChem:919434, DTXCID60219055, Cyclopropenylidene, UNII-7B8994OHJ0, 1-Cyclopropene #, CYCLOPROPENE [MI], SCHEMBL1178, SCHEMBL2326, SCHEMBL25472, SCHEMBL138192, SCHEMBL139589, SCHEMBL143551, SCHEMBL2779948, SCHEMBL3634636, InChI=1/C3H4/c1-2-3-1/h1-2H,3H, Q414101, Q3008567
Theoretical properties:
molecular_formula: C3H4
molecular_weight: 40.06 g/mol
exact_mass: 40.0313001276 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 3
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cyclopropene is a cycloalkene that consists of cyclopropane having a double bond in the ring. The parent of the class of cyclopropenes. It is a cycloalkene and a member of cyclopropenes.
wikipedia: Cyclopropene is an organic compound with the formula C3H4. It is the simplest cycloalkene. Because the ring is highly strained, cyclopropene is difficult to prepare and highly reactive.  This colorless gas has been the subject for many fundamental studies of bonding and reactivity.  It does not occur naturally, but derivatives are known in some fatty acids.  Derivatives of cyclopropene are used commercially to control ripening of some fruit.
Compound: YM348
SMILES: o1c2c(c3n(ncc3cc2)C[C@@H](N)C)cc1CC
InChIKey: QLOOWOVVZLBYHU-VIFPVBQESA-N
Synonyms: YM348, (2S)-1-(7-ethylfuro[2,3-g]indazol-1-yl)propan-2-amine, (2S)-1-(7-ethylfuro(2,3-g)indazol-1-yl)propan-2-amine, RefChem:934443, 372163-84-3, YM-348, CHEMBL407909, VTV38S7D39, (S)-2-(7-Ethyl-1H-furo(2,3-g)indazol-1-yl)-1-methylethylamine, (S)-1-(7-ethyl-1H-furo[2,3-g]indazol-1-yl)propan-2-amine, (S)-2-(7-ethyl-1H-furo[2,3-g]indazol-1-yl)-1-methylethylamine, 1H-Furo(2,3-g)indazole-1-ethanamine, 7-ethyl-alpha-methyl-, (alphaS)-, 1H-furo[2,3-g]indazole-1-ethanamine, 7-ethyl-alpha-methyl-, (alphaS)-, YM 348, UNII-VTV38S7D39, GTPL230, orb1706456, SCHEMBL1981665, DTXSID50190708, (alphaS)-7-Ethyl-alpha-methyl-1H-furo[2,3-g]indazole-1-ethanamine, BDBM50375450, AKOS040742835, DA-59224, MS-23444, HY-100330, CS-0018481, G16233, Q8045923, Z3325776558, (2S)-1-(7-Ethyl-1H-furo[2,3-g]indazol-1-yl)-2-propanamine, (2S)-1-(7-ethyl-1H-furo[2,3-g]indazol-1-yl)propan-2-amine, 1H-Furo(2,3-g)indazole-1-ethanamine, 7-ethyl-alpha-methyl-, (S)-
Theoretical properties:
molecular_formula: C14H17N3O
molecular_weight: 243.30 g/mol
exact_mass: 243.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 57 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: YM-348 is an indazolethylamine derivative drug which acts as a potent and selective 5-HT2C receptor agonist, with an EC50 of 1nM and 15x selectivity over 5-HT2A, although it only has moderate selectivity of 3x over the closely related 5-HT2B receptor. It has thermogenic and anorectic effects in animal studies, making it potentially useful for the treatment of obesity.
Compound: 791789-61-2
SMILES: O=C(N(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)CCN(C)C)CCC4CCCC4
InChIKey: SEQAMPXQRKYYQF-UHFFFAOYSA-N
Synonyms: 791789-61-2, SB 699551, SB-699551, 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide, 3FN59X9DPR, SB-699551A free base, UNII-3FN59X9DPR, N-[2-(DIMETHYLAMINO)ETHYL]-N-[[4'-[[(2-PHENYLETHYL)AMINO]METHYL][1,1'-BIPHENYL]-4-YL]METHYL]CYCLOPENTANEPROPANAMIDE, CHEMBL1181770, SB-699551A (free base), CHEMBL535371, Cyclopentanepropanamide, N-(2-(dimethylamino)ethyl)-N-((4'-(((2-phenylethyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)-, N-(2-(Dimethylamino)ethyl)-N-((4'-(((2-phenylethyl)amino)methyl)(1,1'-biphenyl)-4-yl)methyl)cyclopentanepropanamide, SB-699,551, Cyclopentanepropanamide, N-[2-(dimethylamino)ethyl]-N-[[4'-[[(2-phenylethyl)amino]methyl][1,1'-biphenyl]-4-yl]methyl]-, GTPL264, orb3137057, SCHEMBL29389378, DTXSID90457468, GLXC-25403, HMS3742A21, BDBM50474937, BDBM50474944, BDBM50585908, NCGC00378788-02, CS-0133363, H57885, Q80311, 3-cyclopentyl-N-(2-dimethylaminoethyl)-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide, 3-Cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[(4'-{[(2-phenylethyl)amino]methyl}[1,1'-biphenyl]-4-yl)methyl]propanamide, 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide; SB 699551, N-[2-(Dimethylamino)ethyl]-N-[[4a(2)-[[(2-phenylethyl)amino]methyl][1,1a(2)-biphenyl]-4-yl]methyl]cyclopentanepropanamide
Theoretical properties:
molecular_formula: C34H45N3O
molecular_weight: 511.7 g/mol
exact_mass: 511.35626307 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 14
heavy_atom_count: 38
topological_polar_surface_area: 35.6 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: SB-699551 is a drug which was the first compound developed to act as a selective antagonist for the serotonin receptor 5-HT5A, with selectivity of around 100x over other serotonin receptor subtypes. Multiple therapeutic roles have been suggested for 5-HT5A ligands due to the presence of this receptor in several areas of the brain, but research is still at an early stage, In animal studies, SB-699551 was found to block cue-mediated responding to LSD, again suggesting an antipsychotic type of activity. It also reduces the viability of certain types of cancer cells in vitro, suggesting the 5-HT5A receptor as a possible target for novel chemotherapy drugs.