JAZL/ChemGist-CHON huggingface dataset:
Compound: Acetone oxime
SMILES: ON=C(C)C
InChIKey: PXAJQJMDEXJWFB-UHFFFAOYSA-N
Synonyms: Acetone oxime, 127-06-0, Acetoxime, 2-Propanone, oxime, Acetonoxime, 2-Propanone oxime, Acetone, oxime, beta-Isonitrosopropane, QX74TFD64T, DTXSID6020010, NSC-7601, CHEBI:15349, actone oxime, RefChem:914970, DTXCID1010, 204-820-1, propan-2-one oxime, N-propan-2-ylidenehydroxylamine, propanone oxime, .beta.-Isonitrosopropane, propan-2-oneoxime, MFCD00002118, N-(propan-2-ylidene)hydroxylamine, Propan-2-one oxime(Chunks or pellets), propane, 2-hydroxyimino-, CCRIS 5, NSC 7601, EINECS 204-820-1, UNII-QX74TFD64T, N-isopropylidenehydroxylamine, BRN 1560146, dimethylnitrone, AI3-52259, Propane-2-one oxime, ACETONE-OXIME, Acetone oxime, 98%, ACETONE OXIME,, ACETOXIME [MI], N-hydroxypropan-2-imine, EC 204-820-1, SCHEMBL2206, N-isopropylidene-hydroxylamine, 4-01-00-03202 (Beilstein Handbook Reference), (CH3)2C=NOH, orb2939779, SCHEMBL1527278, SCHEMBL3579406, SCHEMBL4192140, SCHEMBL4192141, SCHEMBL8054304, WLN: QNUY1 & 1, SCHEMBL10650171, SCHEMBL10650179, HSDB 8484, NSC7601, STL185580, AKOS005068118, CS-W009556, HY-W008840, Acetone oxime, purum, >=98.0% (GC), DB-062562, A0065, NS00010056, EN300-31960, Acetone oxime, Vetec(TM) reagent grade, 98%, C01995, D70154, F100400, InChI=1/C3H7NO/c1-3(2)4-5/h5H,1-2H, Q16744025, F0001-0388, 2-Propanone oxime; Acetoxime; Dimethyl Ketoxime; Exkin 518; N-Isopropylidenehydroxylamine; beta-Isonitrosopropane
Theoretical properties:
molecular_formula: C3H7NO
molecular_weight: 73.09 g/mol
exact_mass: 73.052763847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 32.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Columnar prisms
color: Columnar prisms
boiling_point: 133 °C
melting_point: 61 °C
density: Density: 0.9113 g/cm cu at 62 °C
solubility: In water, 30.0 to 32.7% w/w at 20.0 °C
vapor_pressure: 3.12 [mmHg]
Descriptions:
pubchem: Acetone oxime is a ketoxime.
wikipedia: Acetone oxime (acetoxime) is the organic compound with the formula (CH3)2CNOH.  It is the simplest example of a ketoxime. It is a white crystalline solid that is soluble in water, ethanol, ether, chloroform, and ligroin.  It is used as a reagent in organic synthesis.
Acetone oxime (acetoxime) was first prepared and named in 1882 by the German chemist Victor Meyer and his Swiss student Alois Janny.
SMILES: O=C(O)c1ccc(/C=C/c2c(cc3C(CCC(c3c2)(C)C)(C)C)Cn4nccc4)cc1
InChIKey: YTFHCXIPDIHOIA-DHZHZOJOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An olefinic compound that is ethene is which a hydrogen at position 1 is replaced by a 4-carboxyphenyl group and a hydrogen at position 2 is replaced by a 5,5,8,8-tetramethyl-3-[(1<em>H</em>-pyrazol-1-yl)methyl]-5,6,7,8-tetrahydronaphthalen-2-yl group (the <i>E</i>-stereoisomer). It is a selective retinoic acid receptor γ (RARγ) agonist developed by Ipsen, to reduce the formation of new heterotopic ossification in adults and children with fibrodysplasia ossificans progressiva (FOP), a rare bone disorder.
chembl: PALOVAROTENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
SMILES: O=C(O)c1c(O)cc(OC)cc1CC(N)C(=O)O
InChIKey: DYJIDGJHOLTGBO-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C11H13NO6
molecular_weight: 255.22 g/mol
exact_mass: 255.07428713 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Ergometrinine
SMILES: O=C(N[C@H](CO)C)[C@H]1C=C2c3c4c([nH]cc4C[C@H]2N(C1)C)ccc3
InChIKey: WVVSZNPYNCNODU-PLQHRBFRSA-N
Synonyms: Ergometrinine, Ergometrinin, Ergonovinine, Ergobasinine, Isoergometrine, 479-00-5, UNII-5EXN22NGMW, 5EXN22NGMW, BRN 0094900, D-lysergic acid D-propanolamide, (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-fg]quinoline-9-carboxamide, ERGOMETRININE [MI], DTXSID90893241, 4-25-00-00950 (Beilstein Handbook Reference), 9,10-Didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methylergoline-8-alpha-carboxamide, Ergoline-8-alpha-carboxamide, 9,10-didehydro-N-((S)-2-hydroxy-1-methylethyl)-6-methyl-, (8.ALPHA.)-9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYLERGOLINE-8-CARBOXAMIDE, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYL-, (8.ALPHA.)-, (4S,7R)-N-((2S)-1-Hydroxypropan-2-yl)-6-methyl-6,11-diazatetracyclo(7.6.1.0,.0,)hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (4S,7R)-N-[(2S)-1-Hydroxypropan-2-yl]-6-methyl-6,11-diazatetracyclo[7.6.1.0,.0,]hexadeca-1(16),2,9,12,14-pentaene-4-carboximidate, (6aR,9S)-N-((2S)-1-hydroxypropan-2-yl)-7-methyl-6,6a,8,9-tetrahydro-4H-indolo(4,3-fg)quinoline-9-carboxamide, RefChem:137511, DTXCID701323175, (8ALPHA)-9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYLERGOLINE-8-CARBOXAMIDE, ERGOLINE-8-CARBOXAMIDE, 9,10-DIDEHYDRO-N-((1S)-2-HYDROXY-1-METHYLETHYL)-6-METHYL-, (8ALPHA)-, Ergobasinin, Methylergometrine EP Impurity F, Ergonovinine;Ergobasinine, SCHEMBL918411, CHEMBL1555758, CHEBI:221611, TNP00144, Ergometrinine dried down 25 microg/mL, NCGC00017253-01, NS00094894, ERGOMETRINE MALEATE IMPURITY F [EP IMPURITY], Methylergometrine Maleate EP Impurity F; Ergometrinine, Q15633935, (8alpha)-N-[(2S)-1-hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8-carboxamide, N-[(2S)-1-Hydroxypropan-2-yl]-6-methyl-9,10-didehydroergoline-8alpha-carboxamide, (6aR,9S)-N-((S)-1-hydroxypropan-2-yl)-7-methyl-4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide, (6aR,9S)-N-[(2S)-1-hydroxypropan-2-yl]-7-methyl-6,6a,8,9-tetrahydro-4H-indolo[4,3-g]quinoline-9-carboxamide, (6aR,9S)-N-[(S)-1-hydroxypropan-2-yl]-7-methyl- 4,6,6a,7,8,9-hexahydroindolo[4,3-fg]quinoline-9-carboxamide
Theoretical properties:
molecular_formula: C19H23N3O2
molecular_weight: 325.4 g/mol
exact_mass: 325.17902698 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 68.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ergometrinine is an ergoline alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ergometrinine is an ergot alkaloid. It is the l-isomer of ergometrine. Only the d-isomers of lysergamides are said to be active as psychedelics.
Compound: Ergostane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CC[C@@H](C(C)C)C)C)CC4)(C)CC3)CCC1CCCC2)C
InChIKey: WAAWMJYYKITCGF-ADGVWNIHSA-N
Synonyms: Ergostane, 25318-39-2, CHEBI:35512, (8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, DTXSID70948162, (8R,9S,10S,13R,14S,17R)-17-((2R,5S)-5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta(a)phenanthrene, RefChem:921104, DTXCID901376401, Y0XC723P4C, SCHEMBL261254, C19664, Q15410940
Theoretical properties:
molecular_formula: C28H50
molecular_weight: 386.7 g/mol
exact_mass: 386.391251595 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 28
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ergostane is a steroid fundamental parent.
wikipedia: Ergostane is a tetracyclic triterpene, also known as 24S-methylcholestane. The compound itself has no known uses; however various functionalized analogues are produced by plants and animals. The most important of these are the heavily derivatised withanolides. However simpler forms do exist, such as the sterane campestane (24R-methylcholestane). Along with cholestane and stigmastane, this sterane is used as a biomarker for early eukaryotes.
Compound: 5alpha-ergostane
SMILES: [C@]12([C@@H]3[C@H]([C@H]4[C@]([C@@H]([C@@H](CC[C@@H](C(C)C)C)C)CC4)(C)CC3)CC[C@H]1CCCC2)C
InChIKey: WAAWMJYYKITCGF-WTPIMUJOSA-N
Synonyms: 5alpha-ergostane, 511-20-6, (5R,8R,9S,10S,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene, Ergostane, (5alpha)-, UNII-Y0XC723P4C, 5a-ergostane, ERGOSTANE [MI], 5.ALPHA.-ERGOSTANE, (5.ALPHA.)-ERGOSTANE, SCHEMBL7623866, CHEBI:20652, (24S)-5.ALPHA.-ERGOSTANE, DB-219300, Q27109325
Theoretical properties:
molecular_formula: C28H50
molecular_weight: 386.7 g/mol
exact_mass: 386.391251595 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 5
heavy_atom_count: 28
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5alpha-ergostane is an ergostane.
SMILES: O=[N+]([O-])/C=C/c1ccccc1
InChIKey: PIAOLBVUVDXHHL-VOTSOKGWSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: (2-NITROVINYL)BENZENE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: 58461-27-1
SMILES: OCC(C(=C)C)CC=C(C)C
InChIKey: CZVXBFUKBZRMKR-UHFFFAOYSA-N
Synonyms: 58461-27-1, UNII-1YPC7F65XU, 1YPC7F65XU, EINECS 261-264-2, (+-)-Lavandulol, Lavandulol, (+-)-, RefChem:40972, 261-264-2, (+/-)-Lavandulol, 5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, rac-Lavandulol, 1845-51-8, 5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol, 2-Isopropenyl-5-methyl-4-hexen-1-ol, Lavandulol, (+/-)-, MFCD00674532, 2-Isopropenyl-5-methylhex-4-en-1-ol, ( inverted exclamation markA)-Lavandulol, (.+/-.)-Lavandulol, SCHEMBL114316, Lavandulol, analytical standard, orb1941187, orb3139231, CZVXBFUKBZRMKR-UHFFFAOYSA-, DTXSID70866690, 2-isopropenyl-5-methyl-4-hexenol, HY-N7731, AKOS016011078, FR27643, SB37797, 2-isopropenyl-5-methyl-hex-4-en-1-ol, DA-68987, DS-016833, 2-Isopropenyl-5-methyl-(-)-4-Hexen-1-ol, CS-0136076, NS00012719, 5-methyl-2-(1-methylethenyl)hex-4-en-1-ol, F88035, 4-HEXEN-1-OL, 2-ISOPROPENYL-5-METHYL-, Q616128, 5-Methyl-2-(1-methylethenyl)-(R)-4-Hexen-1-ol, 4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)- (8CI), InChI=1/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-; 4-Hexen-1-ol, 2-isopropenyl-5-methyl- (7CI); (+/-)-Lavandulol; 2-Isopropenyl-5-methyl-4-hexen-1-ol
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 229.00 to 230.00 °C. @ 760.00 mm Hg
solubility: very slightly
Descriptions:
pubchem: Lavandulol is a monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil. It has a role as a pheromone, a fragrance and a plant metabolite. It is a primary alcohol and a monoterpenoid.
chebi: A monoterpenoid alcohol that is hepta-1-5-diene which is substituted at positions 2 and 6 by methyl groups and at position 3 by a hydroxymethyl group. It is commonly found in lavender oil.
wikipedia: Lavandulol is a monoterpene alcohol found in a variety of essential oils such as lavender oil.  The term refers to either of two enantiomers.  The (R)-enantiomer is natural and has an aroma described as "weak floral, herbal odor with slightly lemon-like, fresh citrus fruity nuance"; the (S)-enantiomer has only a weak odor.
Lavandulol and its esters are used in the perfume industry and have been identified as insect pheromones.
Compound: Lavandulol
SMILES: OC[C@@H](C(=C)C)CC=C(C)C
InChIKey: CZVXBFUKBZRMKR-JTQLQIEISA-N
Synonyms: Lavandulol, (R)-Lavandulol, (-)-Lavandulol, 498-16-8, (-)-2-Isopropenyl-5-methyl-4-hexen-1-ol, (R)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol, (2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol, (2R)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, T2QB7QHN63, (2R)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol, CHEBI:50283, DTXSID001017547, 5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol, CHEBI:50281, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (2R)-, RefChem:40643, DTXCID101475734, 610-483-5, (R)-(-)-Lavandulol, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (R)-, 4-Hexen-1-ol, 2-isopropenyl-5-methyl-, (-)-, (R)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, UNII-T2QB7QHN63, orb2563825, SCHEMBL1301946, HY-N7731A, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (theta)-, LMPR0102010019, CS-1098908, NS00120909, Q56459843
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (R)-lavandulol is a lavandulol. It is an enantiomer of a (S)-lavandulol.
wikipedia: Lavandulol is a monoterpene alcohol found in a variety of essential oils such as lavender oil.  The term refers to either of two enantiomers.  The (R)-enantiomer is natural and has an aroma described as "weak floral, herbal odor with slightly lemon-like, fresh citrus fruity nuance"; the (S)-enantiomer has only a weak odor.
Lavandulol and its esters are used in the perfume industry and have been identified as insect pheromones.
Compound: (S)-lavandulol
SMILES: OC[C@H](C(=C)C)CC=C(C)C
InChIKey: CZVXBFUKBZRMKR-SNVBAGLBSA-N
Synonyms: (S)-lavandulol, (2S)-5-methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, (2S)-5-methyl-2-(1-methylethenyl)hex-4-en-1-ol, CHEBI:50282, DTXSID50275701, RefChem:1051193, DTXCID10227105, (+)-Lavandulol, 50373-53-0, S-(+)-Lavandulol, Lavandulol, (+)-, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (2S)-, 8PLA23B8JZ, (2S)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol, 4-Hexen-1-ol, 5-methyl-2-(1-methylethenyl)-, (S)-, UNII-8PLA23B8JZ, SCHEMBL1301103, CZVXBFUKBZRMKR-SNVBAGLBSA-N, LMPR0102010018, (2S)-5-Methyl-2-(1-methylethenyl)-4-hexen-1-ol, (S)-5-Methyl-2-(prop-1-en-2-yl)hex-4-en-1-ol, (s)-5-methyl-2-(prop-1-en-2-yl)-hex-4-en-1-ol, Q27122018
Theoretical properties:
molecular_formula: C10H18O
molecular_weight: 154.25 g/mol
exact_mass: 154.135765193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (S)-lavandulol is a lavandulol. It is an enantiomer of a (R)-lavandulol.
wikipedia: Lavandulol is a monoterpene alcohol found in a variety of essential oils such as lavender oil.  The term refers to either of two enantiomers.  The (R)-enantiomer is natural and has an aroma described as "weak floral, herbal odor with slightly lemon-like, fresh citrus fruity nuance"; the (S)-enantiomer has only a weak odor.
Lavandulol and its esters are used in the perfume industry and have been identified as insect pheromones.
Compound: 25CN-NBOMe
SMILES: O(c1c(C#N)cc(OC)c(c1)CCNCc2c(OC)cccc2)C
InChIKey: QBJWOIWLBRLGKZ-UHFFFAOYSA-N
Synonyms: 25CN-NBOMe, 2B3AN5ZD3X, UNII-2B3AN5ZD3X, CHEMBL5170895, 1354632-16-8, 2,5-Dimethoxy-4-(2-(((2-methoxyphenyl)methyl)amino)ethyl)benzonitrile, Benzonitrile, 2,5-dimethoxy-4-(2-(((2-methoxyphenyl)methyl)amino)ethyl)-, 2,5-Dimethoxy-4-[2-[[(2-methoxyphenyl)methyl]amino]ethyl]benzonitrile, Benzonitrile, 2,5-dimethoxy-4-[2-[[(2-methoxyphenyl)methyl]amino]ethyl]-, SCHEMBL25396544, DTXSID001045768, BDBM50593195
Theoretical properties:
molecular_formula: C19H22N2O3
molecular_weight: 326.4 g/mol
exact_mass: 326.16304257 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 63.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 25CN-NBOMe, also known as 2C-CN-NBOMe or NBOMe-2C-CN, is a derivative of the phenethylamine 2C-CN. It acts in a similar manner to related compounds such as 25I-NBOMe, which are potent agonists at the serotonin 5-HT2A receptor.
Compound: Cycloclavine
SMILES: N1([C@H]2[C@]3(c4c5c(ccc4)[nH]cc5C2)C[C@@]3(C1)C)C
InChIKey: ZWJHDICNUKHUGE-FVQBIDKESA-N
Synonyms: Cycloclavine, XRQ6TJ7KL8, DTXSID701045769, (2S,4S,7R)-4,6-dimethyl-6,11-diazapentacyclo[7.6.1.02,4.02,7.012,16]hexadeca-1(16),9,12,14-tetraene, 26057-57-8, (2S,4S,7R)-4,6-dimethyl-6,11-diazapentacyclo(7.6.1.02,4.02,7.012,16)hexadeca-1(16),9,12,14-tetraene, 1H-Cycloprop(c)indolo(4,3-ef)indole, 1a,2,3,3a,4,6-hexahydro-1a,3-dimethyl-, (1aR,3aR,9bR)-, 1H-Cycloprop[c]indolo[4,3-ef]indole, 1a,2,3,3a,4,6-hexahydro-1a,3-dimethyl-, (1aR,3aR,9bR)-, RefChem:919379, DTXCID201527699, (+)-Cycloclavine, CHEMBL5597717, SCHEMBL15828351, CHEBI:204810, (8beta,10S)-6,8-Dimethyl-8,10-cycloergoline, 8,10-Cycloergoline, 6,8-dimethyl-, (8beta,10S)-, Q15633927
Theoretical properties:
molecular_formula: C16H18N2
molecular_weight: 238.33 g/mol
exact_mass: 238.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cycloclavine is an alkaloid.
chembl: Unnamed Compound is a unknown type listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cycloclavine is a cyclopropanated ergot alkaloid. It was first isolated in 1969 from seeds of Ipomoea hildebrandtii. The first total synthesis of (±)-cycloclavine was published in 2008 by Szántay. Further reports came from Wipf and Petronijevic, Cao and Brewer. In 2016, Wipf and McCabe completed an 8-step asymmetric synthesis of (–)-cycloclavine, and in 2018, they expanded this approach toward (+)-cycloclavine and a biological characterization of the binding profile of both enantiomers on 16 brain receptors. Natural (+)- and unnatural (–)-cycloclavine demonstrated significant stereospecificity and unique binding profiles in comparison to LSD (lysergic acid diethylamide), psilocin, and DMT. Differential 5-HT receptor affinities, as well as novel sigma-1 receptor properties, suggest potential future medicinal uses of this unique plant alkaloid.
Compound: Lysergene
SMILES: N1([C@H]2C(c3c4c(ccc3)[nH]cc4C2)=CC(C1)=C)C
InChIKey: MVCNPXUMKZNDRO-OAHLLOKOSA-N
Synonyms: Lysergene, Lysergen, 553QH53YND, Ergoline, 9,10-didehydro-6-methyl-8-methylene-, UNII-553QH53YND, DTXSID30197290, (5R)-6-METHYL-8-METHYLENE-9-ERGOLENE, 9,10-DIDEHYDRO-6-METHYL-8-METHYLENEERGOLINE, INDOLO(4,3-FG)QUINOLINE, 4,6,6A,7,8,9-HEXAHYDRO-7-METHYL-9-METHYLENE-, (6AR)-, INDOLO(4,3-FG)QUINOLINE, 4,6,6A,7,8,9-HEXAHYDRO-7-METHYL-9-METHYLENE-, (R)-, (6aR)-7-methyl-9-methylidene-4,6,6a,8-tetrahydroindolo(4,3-fg)quinoline, (6aR)-7-methyl-9-methylidene-4,6,6a,8-tetrahydroindolo[4,3-fg]quinoline, RefChem:154745, DTXCID40119781, 478-91-1, CHEMBL39604, Lyserg, SCHEMBL7640520, SCHEMBL29489434, CHEBI:220897, BDBM50227496, 6-Methyl-8-methylidene-9,10-didehydroergoline, Q15633926, (6aR)-7-methyl-9-methylidene-4,6,6a,8-tetrahydroindolo[4,3-g]quinoline
Theoretical properties:
molecular_formula: C16H16N2
molecular_weight: 236.31 g/mol
exact_mass: 236.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lysergene is an organonitrogen heterocyclic compound and an organic heterotetracyclic compound.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lysergene, also known as 6-methyl-8-methylidene-9,10-didehydroergoline, is an ergot alkaloid.
Compound: 2-ISOBUTYL-3-METHOXYPYRAZINE
SMILES: O(c1nccnc1CC(C)C)C
InChIKey: UXFSPRAGHGMRSQ-UHFFFAOYSA-N
Synonyms: 2-ISOBUTYL-3-METHOXYPYRAZINE, 24683-00-9, 3-Isobutyl-2-methoxypyrazine, 2-Methoxy-3-(2-methylpropyl)pyrazine, 2-Methoxy-3-isobutylpyrazine, Pyrazine, 2-methoxy-3-(2-methylpropyl)-, FEMA No. 3132, DTXSID9051907, Pyrazine, 2-isobutyl-3-methoxy-, S327O0T12O, DTXCID4030469, RefChem:473806, 246-402-1, 2-methoxy-3-isobutyl pyrazine, 1dzk, MFCD00006128, 3-methoxy-2-isobutylpyrazine, 2-Isobutyl-3-methoxy-pyrazine, IBMP, Pyrazine, 2-isobutyl-3-methoxy, Pyrazine, 2-methoxy, 3-isobutyl, PRZ, 2-Methoxy-3-(2-methyl-propyl) pyrazine, Pyrazine, 2-(2-methylpropyl)-3-methoxy, Pyrazine, 3-methoxy-2-(2-methylpropyl), 2-Isobutyl-3-methoxypyrazine 100 microg/mL in Methanol, Galbazine, UNII-S327O0T12O, 2nnd, EINECS 246-402-1, 1qy1, 2-Methoxy-3isobutylpyrazine, CHEMBL97355, SCHEMBL113424, 2-methoxy-3-isobu-tylpyrazine, orb1944999, SCHEMBL29466583, BDBM12031, FEMA 3132, UXFSPRAGHGMRSQ-UHFFFAOYSA-, MSK2928, CHEBI:229442, HY-W017141R, 2-Isobutyl-3-methoxypyrazine, 8CI, Tox21_303996, 2-Isobutyl-3-methoxypyrazine, 99%, AKOS015837530, CS-W017857, DB04512, DS-4663, FI63381, HY-W017141, 2-methoxy-3-(2-methylpropyl)-pyrazine, 2-Isobutyl-3-methoxypyrazine (Standard), NCGC00357216-01, PD006042, SY015681, CAS-24683-00-9, DB-021268, DB-293209, DB-314100, 2-ISOBUTYL-3-METHOXYPYRAZINE [FHFI], 2-Isobutyl-3-methoxypyrazine, >=99%, FG, I0331, NS00012682, ST50307154, 2-Isobutyl-3-methoxypyrazine, analytical standard, F150700, Q15633924, InChI=1/C9H14N2O/c1-7(2)6-8-9(12-3)11-5-4-10-8/h4-5,7H,6H2,1-3H3
Theoretical properties:
molecular_formula: C9H14N2O
molecular_weight: 166.22 g/mol
exact_mass: 166.110613074 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 12
topological_polar_surface_area: 35 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
density: 0.983-1.003
solubility: soluble in water, organic solvents, oils
Descriptions:
pubchem: Pyrazine, 2-methoxy-3-(2-methylpropyl)- is an aromatic ether and a member of pyrazines.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Isobutyl-2-methoxypyrazine (2-isobutyl-3-methoxypyrazine also known as Grindstaff pyrazine) is a methoxypyrazine that is very similar to isopropyl methoxy pyrazine except that the alkyl side-group contains an isobutyl group attached to the carbon alpha to the methoxy sidegroup instead of an isopropyl side-group at that same carbon position.
Compound: ALENTEMOL
SMILES: Oc1cc2c3c(ccc2)CC(Cc3c1)N(CCC)CCC
InChIKey: TWUJBHBRYYTEDL-UHFFFAOYSA-N
Synonyms: ALENTEMOL, 112891-97-1, Alentemol [INN], UNII-F6S91MHL3E, F6S91MHL3E, (+)-2-(DIPROPYLAMINO)-2,3-DIHYDROPHENALEN-5-OL, 1H-PHENALEN-5-OL, 2-(DIPROPYLAMINO)-2,3-DIHYDRO-, (+)-, alentemolum, RefChem:110659, 5-(dipropylamino)-5,6-dihydro-4H-phenalen-2-ol, 2-(dipropylamino)-2,3-dihydro-1h-phenalen-5-ol, orb1738073, CHEMBL2104081, SCHEMBL10533249, SCHEMBL29377508, DTXSID80869556, CHEBI:191243, NS00125535, Q15633922
Theoretical properties:
molecular_formula: C19H25NO
molecular_weight: 283.4 g/mol
exact_mass: 283.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 21
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Alentemol is an ortho- and peri-fused tricyclic hydrocarbon.
chembl: ALENTEMOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Alentemol (INN) (developmental code name U-66444B), or alentamol, is a selective dopamine autoreceptor agonist described as an antipsychotic, which was never marketed.