JAZL/ChemGist-CHON huggingface dataset:
Compound: Nefiracetam
SMILES: O=C1N(CCC1)CC(=O)Nc2c(cccc2C)C
InChIKey: NGHTXZCKLWZPGK-UHFFFAOYSA-N
Synonyms: Nefiracetam, 77191-36-7, Nefiracetamum, DM-9384, 1-Pyrrolidineacetamide, N-(2,6-dimethylphenyl)-2-oxo-, DTXSID2020923, NSC-759830, 1JK12GX30N, DTXCID20923, N-(2,6-dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl)acetamide, N-(2,6-Dimethylphenyl)-2-(2-oxo-1-pyrrolidinyl]acetamide, RefChem:832135, N-(2,6-dimethylphenyl)-2-(2-oxopyrrolidin-1-yl)acetamide, Translon, DM 9384, Nefiracetam [INN], Motiva, MFCD00209882, DZL-221, Nefiracetam (Translon), 2-Oxo-1-pyrrolidineaceto-2',6'-xylidide, DM9384;DZL-221, NCGC00186006-01, DMPPA, Nefiracetamum [INN-Latin], N-(2,6-Dimethylphenyl)-2-oxo-1-pyrrolidineacetamide, SMR001456240, CAS-77191-36-7, CCRIS 6729, BRN 6848330, UNII-1JK12GX30N, NGHTXZCKLWZPGK-UHFFFAOYSA-N, Nefiracetam, solid, Nefiracetam (Standard), NEFIRACETAM [MI], CAS#77191-36-7, NEFIRACETAM [JAN], NEFIRACETAM [MART.], MLS004774126, MLS006010195, SCHEMBL135856, CHEMBL260829, orb1310875, HY-B0340R, DZL 221, CHEBI:135004, HMS3261I16, HMS3655N05, HMS3884C18, HMS5080N09, Pharmakon1600-01502315, CDA19136, HY-B0340, Tox21_113521, Tox21_201916, Tox21_303025, Tox21_500447, EBC-03769, NSC759830, s1969, AKOS015895083, Tox21_113521_1, AB04796, CCG-213818, DB13082, KS-5226, LP00447, NSC 759830, SDCCGSBI-0633714.P001, NCGC00186006-02, NCGC00186006-03, NCGC00186006-04, NCGC00186006-11, NCGC00256487-01, NCGC00259465-01, NCGC00261132-01, AC-15655, AC-32883, SY052956, DB-056185, N0996, NS00068094, SW219212-1, EN300-54992, T72927, AB01274721-01, AB01274721_02, AB01274721_03, SR-01000883754, Q6039388, SR-01000883754-1, BRD-K65678996-001-04-8, BRD-K65678996-001-05-5, Z79686019, (2-(2-OXOPYRROLIDIN-1-YL)-N-(2,6-DIMETHYLPHENYL)-ACETAMIDE)
Theoretical properties:
molecular_formula: C14H18N2O2
molecular_weight: 246.30 g/mol
exact_mass: 246.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 49.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nefiracetam is an organonitrogen compound and an organooxygen compound. It is functionally related to an alpha-amino acid.
chembl: NEFIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nefiracetam is a nootropic drug of the racetam family. Preliminary research suggests that it may possess certain antidementia properties in rats.
Compound: Rolziracetam
SMILES: O=C1N2C(=O)CCC2CC1
InChIKey: IEZDOKQWPWZVQF-UHFFFAOYSA-N
Synonyms: Rolziracetam, 18356-28-0, Dihydro-1H-pyrrolizine-3,5(2H,6H)-dione, CI-911, Rolziracetamum, RES9I0LGG5, CI 911, NSC122751, NSC-122751, DTXSID80171444, dihydro-1H-pyrrolizine-3,5-(2H,6H)-dione, RefChem:179792, DTXCID9093935, 3,5-Dioxopyrrolizidine, hexahydro-1H-pyrrolizine-3,5-dione, 2,6,7,8-tetrahydro-1H-pyrrolizine-3,5-dione, Tetrahydro-3H-pyrrolizine-3,5(2H)-dione, MFCD00867785, Rolziracetam [INN:BAN], Rolziracetamum [INN-Latin], UNII-RES9I0LGG5, NSC 122751, BRN 0121236, Pyrrolizidine-3,5-dione, 3H-Pyrrolizine-3,5(2H)-dione, tetrahydro-, ROLZIRACETAM [INN], 1H-Pyrrolizine-3,5(2H,6H)-dione, dihydro-, CHEMBL51396, orb1307780, SCHEMBL1159965, Tetrahydro-pyrrolizine-3,5-dione, TAA35628, EBC-12417, EX-A12274, AKOS006272848, AT34204, DA-77527, MS-22810, HY-119602, CS-0070039, dihydro 1H-pyrrolizine-3,5(2H, 6H) dione, dihydro-1H-pyrrolizine-3,5(2H, 6H)-dione, NS00122194, dihydro 1H-pyrrolizine-3,5 (2H, 6H) dione, EN300-1267367, Q7361449, BRD-K38564664-001-01-1, Z1198155496, DIHYDRO-1H-PYRROLO[1,2-A]PYRROLE-3,5(2H,6H)-DIONE
Theoretical properties:
molecular_formula: C7H9NO2
molecular_weight: 139.15 g/mol
exact_mass: 139.063328530 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 37.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ROLZIRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Rolziracetam is a nootropic drug of the racetam family.
Rolziracetam was found to improve performance on a delayed-response task in aged rhesus monkeys. It has a wide margin of safety in animals and has been evaluated for use in cognitively impaired human subjects.
Compound: Nebracetam
SMILES: O=C1N(CC(C1)CN)Cc2ccccc2
InChIKey: LCAFGJGYCUMTGS-UHFFFAOYSA-N
Synonyms: Nebracetam, 97205-34-0, 2-Pyrrolidinone, 4-(aminomethyl)-1-(phenylmethyl)-, 4-Aminomethyl-1-benzylpyrrolidine-2-one, T30038QI8N, WEB-1881, Nebracetamum, RefChem:164947, WEB-1881-FU, 4-(aminomethyl)-1-benzylpyrrolidin-2-one, 116041-13-5, Nebracetam [INN], Nebracetam (free base), 4-(AMINOMETHYL)-1-BENZYL-PYRROLIDIN-2-ONE, WEB 1881 FU (free base), dl-Nebracetam, (+/-)-Nebracetam, 1-Benzyl-4-aminomethyl-pyrrolidin-2-one, NEBRACETAM [MI], NEBRACETAM [MART.], SCHEMBL195354, UNII-T30038QI8N, orb1695937, CHEMBL2104682, DTXSID00869598, LCAFGJGYCUMTGS-UHFFFAOYSA-N, EBC-44076, AKOS005066167, AC-5598, MB01547, 4-aminomethyl-1-benzylpyrrolidin-2-one, DB-294810, NS00123082, EN300-118105, L001348, SR-01000945271, Q6984655, SR-01000945271-1, BRD-A51355958-003-01-9, (+/-)-4-(AMINOMETHYL)-1-BENZYL-2-PYRROLIDINONE
Theoretical properties:
molecular_formula: C12H16N2O
molecular_weight: 204.27 g/mol
exact_mass: 204.126263138 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NEBRACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nebracetam is an investigational drug of the racetam family that is a M1 acetylcholine receptor agonist in rats.  Based on a human leukemic T cell experiment in 1991, it is believed to act as an agonist for human M1-muscarinic receptors. It is also believed to act as a nootropic, like many other racetam drugs. A chemoenzymatic method of synthesis was reported in 2008. As of 2023, human trials have not yet been conducted.
Compound: Fasoracetam
SMILES: O=C1N[C@@H](C(=O)N2CCCCC2)CC1
InChIKey: GOWRRBABHQUJMX-MRVPVSSYSA-N
Synonyms: Fasoracetam, 110958-19-5, Fasoracetam [INN], (5R)-5-(piperidine-1-carbonyl)pyrrolidin-2-one, N-(5-Oxo-D-prolyl)piperidine, NS 105 (pharmaceutical), NS-105, (R)-1-((5-Oxo-2-pyrrolidinyl)carbonyl)piperidine, NFC1 ANHYDROUS, NFC-1 ANHYDROUS, LAM-105, LAM105 ANHYDROUS, UNII-42O8UF5CJB, LAM-105 ANHYDROUS, 42O8UF5CJB, AEVI001, AEVI-001, DTXSID9048855, NS105, 2-Pyrrolidinone, 5-(1-piperidinylcarbonyl)-, (5R)-, (+)-1-(((R)-5-Oxo-2-pyrrolidinyl)carbonyl)piperidine, Piperidine, 1-((5-oxo-2-pyrrolidinyl)carbonyl)-, (R)-, DTXCID6028781, (5R)-5-(1-piperidinylcarbonyl)-2-pyrrolidinone, NS 105, (r)-1-[(5-oxo-2-pyrrolidinyl)carbonyl]piperidine, fasoracetamum, RefChem:140004, (R)-5-(piperidine-1-carbonyl)pyrrolidin-2-one, NCGC00182992-01, MFCD00875708, SCHEMBL194770, orb1220083, CHEMBL2106179, CHEBI:31592, EX-A736, Tox21_113340, AKOS006280726, AC-31949, BS-49484, Fasoracetam ;aka NS-105 ;LAM-105), DB-214986, CAS-110958-19-5, CS-0028602, NS00121681, (5R)-5-piperidin-1-ylcarbonylpyrrolidin-2-one, (5R)-5-(piperidine-1-carbonyl) pyrrolidin-2-one, Q5436839
Theoretical properties:
molecular_formula: C10H16N2O2
molecular_weight: 196.25 g/mol
exact_mass: 196.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 14
topological_polar_surface_area: 49.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Fasoracetam is an amino acid amide.
chembl: FASORACETAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fasoracetam (INNTooltip International Nonproprietary Name) is an experimental drug of the racetam group which was never marketed. It is a putative nootropic that failed to show sufficient efficacy in clinical trials for vascular dementia. The drug was also subsequently repurposed for treatment of a variety of other conditions, such as attention deficit hyperactivity disorder (ADHD), but effectiveness for ADHD was disappointing and development of fasoracetam for most other conditions has been discontinued as well. In any case, it remains under development for treatment of DiGeorge syndrome. In addition to its clinical development, fasoracetam is sold online and used non-medically as a nootropic.
Compound: 56271-99-9
SMILES: O=C(O)C(N)CC(C(=O)O)C(=O)O
InChIKey: UHBYWPGGCSDKFX-UHFFFAOYSA-N
Synonyms: 56271-99-9, 1K3CGY068S, gamma-Carboxyglutamic acid, DL-, (1)-3-Aminopropane-1,1,3-tricarboxylic acid, DL-gamma-carboxyglutamic acid, RefChem:1083900, 260-087-8, gamma-Carboxyglutamate, 3-aminopropane-1,1,3-tricarboxylic acid, H-DL-GLA-OH, H-gamma-Carboxy-DL-Glu-OH, 53445-96-8, 1-CARBOXYGLUTAMIC ACID, 3-Amino-1,1,3-propanetricarboxylic acid, 1,1,3-Propanetricarboxylic acid, 3-amino-, (+/-)-3-Amino-1,1,3-propanetricarboxylic acid, 1,1,3-Propanetricarboxylic acid, 3-amino-, (R)-, H-g-Carboxy-DL-Glu-OH, -Carboxy-DL-glutamic acid, L-G-CARBOXYGLUTAMIC ACID, UNII-1K3CGY068S, 1,1,3-Propanetricarboxylicacid, 3-amino-, EINECS 260-087-8, MFCD00065488, 3-Amino-1,1,3-propanetricarboxylic cid, gamma-carboxyglutaminsaure, H--Carboxy-DL-Glu-OH, ?-Carboxy-DL-glutamic acid, SCHEMBL148584, gamma-Carboxy-DL-glutamic acid, gamma -Carboxy-DL-glutamic acid, DTXSID50872037, UHBYWPGGCSDKFX-UHFFFAOYSA-N, DL-.GAMMA.-CARBOXYGLUTAMIC ACID, HY-W141955, FC107881, .GAMMA.-CARBOXYGLUTAMIC ACID, DL-, DB-052885, DB-054618, gamma-Carboxy-DL-glutamic acid, >=99.0%, CS-0201745, NS00054752, H58774, Q2823245, 1,1,3-PROPANETRICARBOXYLIC ACID, 3-AMINO-, (+/-)-
Theoretical properties:
molecular_formula: C6H9NO6
molecular_weight: 191.14 g/mol
exact_mass: 191.04298701 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 13
topological_polar_surface_area: 138 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A  tricarboxylic acid trianion obtained by the deprotonation of the three carboxy groups of γ-carboxy-<small>L</small>-glutamic acid.
wikipedia: Brain expressed, X-linked 4 is a protein that in humans is encoded by the BEX4 gene.
This gene is a member of the brain expressed X-linked gene family. Proteins encoded by other members of this family act as transcription elongation factors that allow RNA polymerase II to escape pausing during elongation. Multiple alternatively spliced variants encoding the same protein have been identified.
Compound: 2,5-dimethoxy-4-nitrophenethylamine
SMILES: O=[N+]([O-])c1c(OC)cc(CCN)c(c1)OC
InChIKey: ZMUSDZGRRJGRAO-UHFFFAOYSA-N
Synonyms: 2,5-dimethoxy-4-nitrophenethylamine, 261789-00-8, UNII-BB2B23B11H, Ethanamine, 2-(2,5-dimethoxy-4-nitrophenyl)-, DTXSID80180798, RefChem:197424, DTXCID20103289, 2-(2,5-dimethoxy-4-nitro-phenyl)ethanamine, 2C-N, BB2B23B11H, Benzeneethanamine, 2,5-dimethoxy-4-nitro-, 2-(2,5-DIMETHOXY-4-NITROPHENYL)ETHANAMINE, DEA No. 7521, J569.064A, 2-(2,5-dimethoxy-4-nitrophenyl)ethylamine, 2,5-di-meo-4-nitro-pea, 2-(2,5-Dimethoxy-4-nitrophenyl)ethan-1-amine, 2C-N (exempt preparation), SCHEMBL1048335, SCHEMBL29528231, LKA78900, 4-nitro-2,5-dimethoxyphenethylamine, 2,5-Dimethoxy-4-nitro-phenethylamine, AKOS030254815, DB-346511, NS00017909, Q3373482
Theoretical properties:
molecular_formula: C10H14N2O4
molecular_weight: 226.23 g/mol
exact_mass: 226.09535693 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 90.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2C-N, also known as 4-nitro-2,5-dimethoxyphenethylamine, is a psychedelic drug of the phenethylamine and 2C families. It is taken orally.
2C-N was first synthesized by Alexander Shulgin and was described in his 1991 book PiHKAL (Phenethylamines I Have Known and Loved).
Compound: CYCLOBUTANE
SMILES: C1CCC1
InChIKey: PMPVIKIVABFJJI-UHFFFAOYSA-N
Synonyms: CYCLOBUTANE, 287-23-0, Tetramethylene, UNII-5X619RB2CY, HSDB 58, 5X619RB2CY, EINECS 206-014-5, DTXSID2059772, CHEBI:30377, RefChem:5716, DTXCID6037853, 206-014-5, UN2601, Cyclobutane [UN2601]  [Flammable gas], CYCLOBUTANE [MI], cyclobutane, tetramethylene, SCHEMBL893, CYCLOBUTANE [HSDB], SCHEMBL1997, SCHEMBL2088, SCHEMBL4056, SCHEMBL102953, SCHEMBL102954, SCHEMBL143009, SCHEMBL958835, SCHEMBL3000562, SCHEMBL7689963, AKOS003632078, UN 2601, DB-307768, NS00021102, InChI=1/C4H8/c1-2-4-3-1/h1-4H, Q80232, 7236-82-0
Theoretical properties:
molecular_formula: C4H8
molecular_weight: 56.11 g/mol
exact_mass: 56.062600255 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:
physical_state: Colorless gas
color: Colorless gas
boiling_point: 13.08 °C @ 741 MM HG
melting_point: -80 °C
density: 0.7038 AT 0 °C; 0.7125 @ 5 °C
solubility: INSOL IN WATER; FREELY SOL IN ALCOHOL, ACETONE
flash_point: BELOW 50 °F Closed Cup
vapor_pressure: 1.18X10+3 mm Hg @ 25 °C
Descriptions:
pubchem: Cyclobutane is a member of cyclobutanes and a cycloalkane.
wikipedia: Cyclobutane is a cycloalkane and organic compound with the formula (CH2)4. Cyclobutane is a colourless gas and is commercially available as a liquefied gas. Derivatives of cyclobutane are called cyclobutanes. Cyclobutane itself is of no commercial or biological significance, but more complex derivatives are important in biology and biotechnology.
Compound: PTERIDINE
SMILES: n1c2nccnc2cnc1
InChIKey: CPNGPNLZQNNVQM-UHFFFAOYSA-N
Synonyms: PTERIDINE, 91-18-9, Azinepurine, 1,3,5,8-Tetraazanaphthalene, Pyrimido(4,5-b)pyrazine, Pyrazino(2,3-d)pyrimidine, Pyrazino[2,3-d]pyrimidine, 6EZF26XQ81, Pyrimido[4,5-b]pyrazine, NSC-268562, CHEBI:27601, DTXSID60238347, Pyrazinopyrimidine, RefChem:389244, DTXCID80160838, Pteridines, Pteridine (6CI,7CI,8CI,9CI), UNII-6EZF26XQ81, Pteridene, pteridine-ring, NSC 268562, PTERIDINE [MI], 1,5,8-Tetraazanaphthalene, SCHEMBL7626, SCHEMBL80933, SCHEMBL81726, SCHEMBL81729, SCHEMBL82061, SCHEMBL1395923, SCHEMBL5336910, SCHEMBL6290799, SCHEMBL29355369, NSC268562, AKOS006305842, CS-0362609, NS00120786, C07581, G91909, F753768, Q414021, InChI=1/C6H4N4/c1-2-9-6-5(8-1)3-7-4-10-6/h1-4
Theoretical properties:
molecular_formula: C6H4N4
molecular_weight: 132.12 g/mol
exact_mass: 132.043596145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 51.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pteridine is a member of pteridines, a mancude organic heterobicyclic parent, an azaarene and an ortho-fused heteroarene.
wikipedia: A pteridine is a bicyclic heterocyclic system with two nitrogen atoms at positions 1 and 4 in ring A, and two nitrogen atoms at positions 1 and 3 in ring B. Pteridines constitute a large group of heterocyclic compounds containing a wide variety of substituents on this parent structure. Pterins and flavins are classes of substituted pteridines that have diverse biological roles.
Compound: Dibenz[b,f][1,4]oxazepine
SMILES: O1c2c(N=Cc3c1cccc3)cccc2
InChIKey: NPUACKRELIJTFM-UHFFFAOYSA-N
Synonyms: Dibenz[b,f][1,4]oxazepine, 257-07-8, DIBENZ(b,f)(1,4)OXAZEPINE, C1Q77A87V1, NSC-293779, DTXSID8059764, CR irritant, RefChem:586368, DTXCID0037362, 607-782-8, Dibenzo[b,f][1,4]oxazepine, benzo[b][1,4]benzoxazepine, CR (lacrimator), EA 3547, dibenz[b,f]-1,4-oxazepine, Dibenz[b,f]][1,4]oxazepine, CHEMBL1085100, Dibenz(b,4]oxazepine, Dibenz[b,4]oxazepine, CR gas, Agent CR, NSC 293779, BRN 0743986, UNII-C1Q77A87V1, Dibenz-(b,f)-1,4-oxazephine, HSDB 7598, MFCD00449255, dibenz(b,f)-1,4-oxazepin, Oprea1_455217, SCHEMBL123289, GTPL6472, SCHEMBL2512947, SCHEMBL2513077, Dibenzo[b,f][1,4]oxazepine #, WLN: T C676 BO INJ, HMS1726B05, BDBM50318511, EBC-06433, STL353334, AKOS000425281, CCG-274908, MS-2513, DIBENZ(B,F)(1,4)OXAZEPINE [HSDB], NS00027945, Q417922, 2-oxa-9-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,9,12,14-heptaene
Theoretical properties:
molecular_formula: C13H9NO
molecular_weight: 195.22 g/mol
exact_mass: 195.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 21.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow crystalline solid
color: Pale yellow crystalline solid
odor: Pepper-like odor
melting_point: 73 °C
Descriptions:
chembl: DIBENZO[B,F][1,4]OXAZEPINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: CR gas or dibenzoxazepine (chemical name dibenz[b,f][1,4]oxazepine, is an incapacitating agent and a lachrymatory agent. CR was developed by the British Ministry of Defence as a riot control agent in the late 1950s and early 1960s. A report from the Porton Down laboratories described exposure as "like being thrown blindfolded into a bed of stinging nettles", and it earned the nickname "firegas".
In its effects, CR gas is very similar to CS gas (o-chlorobenzylidene malononitrile), but twice as potent, even though there is little structural resemblance between the two. For example, 2 mg of dry CR causes skin redness in 10 min, 5 mg causes burning and erythremia, and 20 mg‍—‍strong pain. Water usually amplifies the pain effect of CR on skin.  CR aerosols cause irritation at concentrations of 0.2 mcg/L, becoming intolerable at 3 mcg/L. The LD50 of CR through air inhalation 350 mg·min/L.
Compound: Benz(j)aceanthrylene, 1,2-dihydromethyl-
SMILES: c12c3c(ccc1c4c5c(cccc5c2)CC4C)cccc3
InChIKey: JVGJWHQKHATXLD-UHFFFAOYSA-N
Synonyms: Benz(j)aceanthrylene, 1,2-dihydromethyl-, AI3-19011, 63021-87-4, 1-Methyl-1,2-dihydrobenzo[j]aceanthrylene, NSC171446, (-)-1-Methylcholanthrene, SCHEMBL156128, SCHEMBL31213536, DTXSID60978933, JVGJWHQKHATXLD-UHFFFAOYSA-N, NSC171447, NSC-171446, NSC-171447, 13728-62-6, 1-Methyl-1,2-dihydrobenzo[j]aceanthrylene #, 1-methyl-1,2-dihydrocyclopenta[ij]tetraphene, 14146-17-9
Theoretical properties:
molecular_formula: C21H16
molecular_weight: 268.4 g/mol
exact_mass: 268.125200510 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 21
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: C(=C\CC/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)(\CCC=C(C)C)/C
InChIKey: YYGNTYWPHWGJRM-LIPVTOFQSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A triterpene consisting of 2,6,10,15,19,23-hexamethyltetracosane having six double bonds at the 2-, 6-, 10-, 14-, 18- and 22-positions with (<em>all-E</em>)-configuration.
SMILES: O=C1C(=C(/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=O)[C@@H](O)CC2(C)C)C)\C)\C)/C)/C)C(C)(C)C[C@@H]1O)C
InChIKey: MQZIGYBFDRPAKN-UWFIBFSHSA-N
Theoretical properties:
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Descriptions:
chebi: A carotenone that consists of β,β-carotene-4,4'-dione bearing two hydroxy substituents at positions 3 and 3' (the 3<i>S</i>,3'<i>S</i> diastereomer). A carotenoid pigment found mainly in animals (crustaceans, echinoderms) but also occurring in plants. It can occur free (as a red pigment), as an ester, or as a blue, brown or green chromoprotein.
chembl: ASTAXANTHIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: O=C/C=C(/C=C/C=C(/C=C/C1=C(CCCC1(C)C)C)\C)\C
InChIKey: NCYCYZXNIZJOKI-OVSJKPMPSA-N
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Descriptions:
chebi: A retinal in which all four exocyclic double bonds have <i>E</i>- (<i>trans</i>-) geometry.
chembl: RETINAL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(O)CCC[C@H](O)/C=C/C=C\C=C\C=C\[C@@H](O)[C@@H](O)CCCCC
InChIKey: UXVRTOKOJOMENI-WLPVFMORSA-N
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Descriptions:
chebi: A C<small><sub>20</sub></small> hydroxy fatty acid having (5<i>S</i>)-, (14<i>R</i>)- and (15<i>S</i>)-hydroxy groups as well as (6<i>E</i>)- (8<i>Z</i>)-, (10<i>E</i>)- and (12<i>E</i>)-double bonds.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
SMILES: O=C(NCc1ccc(/C(=N\O)/N)cc1)[C@H]2N(C(=O)[C@H](NCC(=O)OCC)C3CCCCC3)CC2
InChIKey: ZXIBCJHYVWYIKI-PZJWPPBQSA-N
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Descriptions:
chebi: A member of the class of azetidines that is melagatran in which the carboxylic acid group has been converted into the corresponding ethyl ester and in which the amidine group has been converted to the corresponding hydroxylamine. Tautomeric with the oxime form of ximelagatran.
chembl: XIMELAGATRAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: Solatunine
SMILES: O1[C@@H](O[C@@H]2CC3=CC[C@H]4[C@H]5[C@]([C@H]6[C@@H]([C@H]7CC[C@@H](CN7[C@H]6C5)C)C)(C)CC[C@@H]4[C@@]3(C)CC2)[C@H](O[C@H]8O[C@H]([C@H](O)[C@H]([C@H]8O)O)C)[C@@H](O[C@@H]9O[C@@H]([C@@H](O)[C@@H]([C@H]9O)O)CO)[C@H]([C@H]1CO)O
InChIKey: ZGVSETXHNHBTRK-OTYSSXIJSA-N
Synonyms: Solatunine, SOLANINE, alpha-Solanin, 15XXN7Q45T, beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-, CHEBI:9188, RefChem:931952, DTXSID801053062, (22beta)-solanid-5-en-3beta-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-(beta-D-glucopyranosyl-(1->3))-beta-D-galactopyranoside, 2-(5-hydroxy-6-(hydroxymethyl)-2-((10,14,16,20-tetramethyl-22-azahexacyclo(12.10.0.02,11.05,10.015,23.017,22)tetracos-4-en-7-yl)oxy)-4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-3-yl)oxy-6-methyloxane-3,4,5-triol, 243-879-8, 3FYV8328OK, .alpha.-Solanine, CCRIS 6507, HSDB 3539, EINECS 243-879-8, BRN 0077607, SOLANINE [HSDB], UNII-15XXN7Q45T, SCHEMBL2380172, .ALPHA.-SOLANINE [MI], CHEMBL1212997, CCG-208539, beta-D-Galactopyranoside, (3beta)-solanid-5-en-3-yl O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3)), Solanid-5-ene, 3-beta-((O-6-deoxy-alpha-L-mannopyranosyl)-O-(beta-D-glucopyranosyl-beta-D-galactopyranosyl)oxy)-, Solanid-5-ene, 3-beta-((O-6-deoxy-alpha-L-mannopyranosyl-(1-2)-O-(beta-D-glucopyranosyl-(1-3))-beta-D-galactopyranosyl)oxy)-, F82201, 4-21-00-01402 (Beilstein Handbook Reference), .BETA.-D-GALACTOPYRANOSIDE, (3.BETA.)-SOLANID-5-EN-3-YL O-6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL-(1->2)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->3))-
Theoretical properties:
molecular_formula: C45H73NO15
molecular_weight: 868.1 g/mol
exact_mass: 867.49802062 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 8
heavy_atom_count: 61
topological_polar_surface_area: 241 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: SLENDER NEEDLES FROM 85% ALC
color: SLENDER NEEDLES FROM 85% ALC
solubility: DECOMP ABOUT 212 °C; USUALLY AMORPHOUS & GUMMY BUT HAS BEEN CRYSTALLIZED; SOL IN WATER /SOLANINE HYDROCHLORIDE/
Descriptions:
chebi: A glycoalkaloid poison found in species of the nightshade family (Solanaceae), such as the potato (<em>Solanum tuberosum</em>). It is a trisccharide derivative of solanidine [(22β)-solanid-5-en-3β-ol].
chembl: SOLANINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Solanine is a glycoalkaloid poison found in species of the nightshade family within the genus Solanum, such as the potato (Solanum tuberosum). It can occur naturally in any part of the plant, including the leaves, fruit, and tubers. Solanine has pesticidal properties, and it is one of the plant's natural defenses. Solanine was first isolated in 1820 from the berries of the European black nightshade (Solanum nigrum), after which it was named. It belongs to the chemical family of saponins.