JAZL/ChemGist-CHON huggingface dataset:
Compound: Dibenzo[e,l]pyrene
SMILES: c12c3c4c5ccccc5c1cccc2c6ccccc6c3ccc4
InChIKey: BMIAHKYKCHRGBA-UHFFFAOYSA-N
Synonyms: Dibenzo[e,l]pyrene, Dibenzo[fg,op]naphthacene, Dibenzo[fg,op]tetracene, Dibenzo(e,l)pyrene, 1,2:6,7-Dibenzpyrene, 1,2:6,7-Dibenzpyrene (VAN), R1OAU0KNG7, NSC 87522, CCRIS 8722, DIBENZO(FG,OP)NAPHTHACENE, UNII-R1OAU0KNG7, NSC-87522, Dibenzo(fg,op)naphthacene (8CI)(9CI), DTXSID40172750, DIBENZO(E,L)PYRENE [IARC], Dibenzo(fg,op)tetracene, DIBENZO(E,L)PYRENE (IARC), Dibenzo(fg,op)naphthacene (8CI), RefChem:132828, DTXCID6095241, BMIAHKYKCHRGBA-UHFFFAOYSA-N, 192-51-8, hexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(23),2,4,6,8(24),9,11,13,15,17,19,21-dodecaene, Dibenzo[fg,op]naphthacene; Dibenzo(e,l)pyrene; Dibenzo[fg,op]tetracene;, 1,7-Dibenzpyrene, NSC87522, dibenzo[fg, op]naphthacene, SCHEMBL2538508, SCHEMBL29511306, CHEBI:82443, DB-220322, NS00120443, C19394, Q27155943
Theoretical properties:
molecular_formula: C24H14
molecular_weight: 302.4 g/mol
exact_mass: 302.109550447 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 24
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dibenzo[e,l]pyrene is an ortho- and peri-fused polycyclic arene.
wikipedia: Dibenzopyrenes are a group of high molecular weight polycyclic aromatic hydrocarbons with the molecular formula C24H14.  There are five isomers of dibenzopyrene which differ by the arrangement of aromatic rings: dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene, and dibenzo[e,l]pyrene.
Dibenzopyrenes have been recognized for their suspected human carcinogenicity.  The most notable dibenzopyrene isomer, dibenzo[a,l]pyrene is a constituent of tobacco smoke and is thought to be 30 to 100 times more potent as a carcinogen than benzo[a]pyrene.  The four dibenzopyrene isomers; dibenzo[a,e]pyrene, dibenzo[a,h]pyrene, dibenzo[a,i]pyrene, dibenzo[a,l]pyrene are included in the list of 16 EU priority polycyclic aromatic hydrocarbons due to their mutagenicity and suspected human carcinogenicity.
Primary sources of dibenzopyrenes in the environment are combustion of wood and coal, gasoline and diesel exhaust, and tires.
Compound: Glycoluril
SMILES: O=C1NC2NC(=O)NC2N1
InChIKey: VPVSTMAPERLKKM-UHFFFAOYSA-N
Synonyms: Glycoluril, 496-46-8, tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, Acetylenediureine, Acetylene carbamide, 1,3,3a,4,6,6a-hexahydroimidazo[4,5-d]imidazole-2,5-dione, DTXSID6031380, Imidazo[4,5-d]imidazole-2,5(1H,3H)-dione, tetrahydro-, CHEBI:42946, Imidazo(4,5-d)imidazole-2,5(1H,3H)-dione, tetrahydro-, Tetrahydroimidazo(4,5-d)imidazole-2,5(1H,3H)-dione, 1,3,3a,4,6,6a-hexahydroimidazo(4,5-d)imidazole-2,5-dione, RefChem:143920, DTXCID4011380, (3as,6as)-octahydroimidazo(4,5-d)imidazolidine-2,5-dione, Acetyleneurea, Glyoxaldiureine, Acetylenediurea, Glyoxalbiuret, Glyoxaldiurene, Diurea glyoxalate, GLYCOURIL, Acetylene diurein, cis-glycoluril, trans-glycoluril, NSC 2765, MFCD00005539, octahydroimidazo[4,5-d]imidazolidine-2,5-dione, U9H2W4OS13, NSC2765, NSC-2765, F2174-0004, cis-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, GLL, EINECS 207-821-5, UNII-U9H2W4OS13, 1,3,4,6,3a,6a-hexahydro-1,3,4,6-tetraazapentalene-2,5-dione, AI3-08271, Tetrahydroimidaz(d)imidazole-2,5(1H,3H)-dione, Glycoluril, 97%, Perhydroimidazo(4,5-d)imidazole-2,5-dione, ACETYLENEUREA [MI], Oprea1_229240, SCHEMBL36249, SCHEMBL36250, 2,4,6,8-tetraazabicyclo[3.3.0]octane-3,7-dione, CHEMBL3182837, CHEBI:37083, CHEBI:37085, VPVSTMAPERLKKM-XIXRPRMCSA-N, DTXCID101473952, SMSSF-0613822, Tox21_301392, SBB004149, STK744419, AKOS003232557, AKOS006348902, Tetrahydroimidazo[4,5(1H,3H)-dione, CS-W011024, DB03533, FG03387, NCGC00255283-01, AS-15355, CAS-496-46-8, SY051662, Tetrahydroimidaz[d]imidazole-2,3H)-dione, Imidazo[4,5(1H,3H)-dione, tetrahydro-, G0243, NS00019993, ST50308213, Tetrahydroimidazo[4,5-d]imidazole-2,5-dione, EN300-153234, F238753, Q976874, Tetrahydroimidaz(d)imidazole-2,5-(1H,3H)-dione, Q27117029, tetrahydroimidazo [4,5-d] imidazole-2,5 (1H, 3H)-dione, trans-tetrahydroimidazo[4,5-d]imidazole-2,5(1H,3H)-dione, TETRAHYDROIMIDAZO(4,5-D)IMIDAZOLE-2,5-(1H,3H)-DIONE
Theoretical properties:
molecular_formula: C4H6N4O2
molecular_weight: 142.12 g/mol
exact_mass: 142.04907545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 82.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glycoluril is an azabicycloalkane and a member of ureas.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Glycoluril is an organic compound with the formula (HC)2(HNC(O)NH)2.  It is classified as diurea, consisting of two cyclic urea groups sharing a two-carbon linker. It is a white powder that has been extensively examined as a precursor to macrocyclic compounds and as a precursor to amino resins used in paints and coatings. Many other applications have been considered.
Compound: BIT225
SMILES: O=C(NC(=N)N)c1cc2c(c(-c3cnn(c3)C)ccc2)cc1
InChIKey: WVROWPPEIMRGAB-UHFFFAOYSA-N
Synonyms: BIT225, 917909-71-8, BIT-225, M9C27TI12U, 2-Naphthalenecarboxamide, N-(aminoiminomethyl)-5-(1-methyl-1H-pyrazol-4-yl)-, N-(aminoiminomethyl)-5-(1-methyl-1H-pyrazol-4-yl)-2-Naphthalenecarboxamide, DTXSID401031931, RefChem:926936, DTXCID101516928, N-carbamimidoyl-5-(1-methyl-1H-pyrazol-4-yl)-2-naphthamide, N-(diaminomethylidene)-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide, UNII-M9C27TI12U, orb1701027, SCHEMBL3109704, CHEMBL1242296, SCHEMBL27899049, SCHEMBL29398491, SCHEMBL29966868, WVROWPPEIMRGAB-UHFFFAOYSA-N, EBC-08825, AKOS040747992, SB16851, DB-119731, HY-106282, CS-0025509, 5-(1-Methylpyrazol-4-yl)2-naphthoylguanidine, H42690, 5-(1-methyl-1H-pyrazol-4-yl)-2-naphthoylguanidine, Q18355839, N-carbamimidoyl-5-(1-methylpyrazol-4-yl)naphthalene-2-carboxamide
Theoretical properties:
molecular_formula: C16H15N5O
molecular_weight: 293.32 g/mol
exact_mass: 293.12766012 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 99.3 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: BIT225 is an experimental drug candidate under development by Biotron Limited for use in the treatment of both HIV and hepatitis C infection. By blocking Vpu ion channel activity, it disrupts HIV assembly within host monocyte cells; its method of action is a first for HIV drugs. Because it targets replication in monocyte derived macrophages, it offers promise for treatment of viral reservoirs that are unaffected by standard treatments. The activity of BIT225 is post-virus integration, with no direct effects on the HIV enzymes reverse transcriptase and protease. Since Vpu ion channel activity is highly conserved, the virus is unlikely to become resistant via generation of Vpu ion-independent virus. In addition, the drug also has been credited with curing hepatitis C after 12 weeks of treatment.
Compound: 851960-91-3
SMILES: O=C(O)[C@@H](N)CC1(N=N1)C
InChIKey: MJRDGTVDJKACQZ-VKHMYHEASA-N
Synonyms: 851960-91-3, L-Photo-Leucine, RefChem:151935, (S)-2-Amino-3-(3-methyl-3H-diazirin-3-yl)propanoic acid, (2S)-2-amino-3-(3-methyl-3H-diazirin-3-yl)propanoic acid, (2S)-2-amino-3-(3-methyldiazirin-3-yl)propanoic acid, SCHEMBL807285, TQP0868, DTXSID501031934, MFCD19207670, AKOS006362747, CS-0133816, EN300-7639300, (S)-2-Amino-3-(3-methyl-3H-diazirin-3-yl)propanoicacid
Theoretical properties:
molecular_formula: C5H9N3O2
molecular_weight: 143.14 g/mol
exact_mass: 143.069476538 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 88 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: l-Photo-leucine is a synthetic derivative of the l-leucine amino acid that is used as its natural analog and is characterized for having photo-reactivity, which makes it suitable for observing and characterizing protein-protein interactions (PPI). When a protein containing this amino acid (A) is exposed to
ultraviolet light while interacting with another protein (B), the complex formed from these two proteins (AB) remains attached and can be isolated for study.
Photo-leucine, as well as another photo-reactive amino acid derived from methionine, photo-methionine,  were first synthesized in 2005 by Monika Suchanek, Anna Radzikowska and Christoph Thiele from the Max Planck Institute of Molecular Cell Biology and Genetics with the objective of identifying protein to protein interaction throughout a simple western blot test that would provide high specificity.
The resemblance of the photo-reactive amino acids to the natural ones allows the former to avoid the extensive control mechanisms that take place during the protein synthesis within the cell.
Compound: Methoctramine free base
SMILES: O(c1c(cccc1)CNCCCCCCNCCCCCCCCNCCCCCCNCc2c(OC)cccc2)C
InChIKey: RPMBYDYUVKEZJA-UHFFFAOYSA-N
Synonyms: Methoctramine free base, 104807-40-1, NVJ76B897D, CHEBI:73339, J257.584A, UNII-NVJ76B897D, CHEMBL27673, N1,N8-bis(6-(2-methoxybenzylamino)hexyl)octane-1,8-diamine, N,N'-bis[6-[(2-Methoxyphenyl)methylamino]hexyl]octane-1,8-diamine, N,N'-Bis(6-((2-methoxyphenyl)methylamino)hexyl)octane-1,8-diamine, N,N'-Bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-1,8-octanediamine, 1,8-Octanediamine, N1,N8-bis(6-(((2-methoxyphenyl)methyl)amino)hexyl)-, 3967-44-0, NCGC00015626-01, Lopac-M-105, Lopac0_000862, GTPL327, SCHEMBL11982296, SCHEMBL29456771, DTXSID50960286, BDBM50064176, CCG-204944, NCGC00015626-02, NCGC00015626-03, NCGC00015626-04, NCGC00015626-05, NCGC00162283-01, NCGC00162283-02, L000857, Q18344124, N,N''''-Bis-[6-(2-methoxy-benzylamino)-hexyl]-octane-1,8-diamine, N~1~,N~8~-Bis(6-{[(2-methoxyphenyl)methyl]amino}hexyl)octane-1,8-diamine, N1,N1'-(Octane-1,8-diyl)bis(N6-(2-methoxybenzyl)hexane-1,6-diamine)
Theoretical properties:
molecular_formula: C36H62N4O2
molecular_weight: 582.9 g/mol
exact_mass: 582.48727723 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 29
heavy_atom_count: 42
topological_polar_surface_area: 66.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methoctramine is a tetramine that is N,N'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents. It has a role as a muscarinic antagonist. It is an aromatic ether and a tetramine. It is a conjugate base of a methoctramine(4+).
chebi: A tetramine that is <em>N</em>,<em>N</em>'-bis(6-aminohexyl)octane-1,8-diamine where the primary amino groups both carry 2-methoxybenzyl substituents.
chembl: METHOCTRAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Amitriptyline, formerly sold under the brand name Elavil among others, is a tricyclic antidepressant primarily used to treat major depressive disorder, and a variety of pain syndromes such as neuropathic pain, fibromyalgia, migraine and tension headaches. Due to the frequency and prominence of side effects, amitriptyline is generally considered a second-line therapy for these indications.
The most common side effects are dry mouth, drowsiness, dizziness, constipation, and weight gain. Glaucoma, liver toxicity and abnormal heart rhythms are rare but serious side effects. Blood levels of amitriptyline vary significantly from one person to another, and amitriptyline interacts with many other medications potentially aggravating its side effects.
Amitriptyline was discovered in the late 1950s by scientists at Merck and approved by the US Food and Drug Administration (FDA) in 1961. It is on the World Health Organization's List of Essential Medicines. It is available as a generic medication. In 2023, it was the 90th most commonly prescribed medication in the United States, with more than 7 million prescriptions.
Compound: 6424-77-7
SMILES: O=C1N(C(=O)c2ccc3c4c2c1ccc4c5c6c7c(C(=O)N(c8ccc(OC)cc8)C(c7ccc36)=O)cc5)c9ccc(OC)cc9
InChIKey: VZFVREBNFMQPSI-UHFFFAOYSA-N
Synonyms: 6424-77-7, Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methoxyphenyl)-, EINECS 229-187-9, UNII-489VV3O90B, 489VV3O90B, INDANTHREN SCARLET R, DTXSID3064352, Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(4-methoxyphenyl)-, SILIGLIT ALUMINIUM GLITTER EPOXY, C.I. 71140, 3,4,9,10-Perylenetetracarboxylic 3,4:9,10-diimide, N,N'-bis(p-methoxyphenyl)-, PERYLENETETRACARBOXYLIC ACID DI-P-ANISIDIDE, N,N'-BIS(P-METHOXYPHENYL)PERYLENE-3,4,9,10-TETRACARBOXYLIC DIIMIDE, 2,9-BIS(4-METHOXYPHENYL)ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H-TETRONE, RefChem:174230, DTXCID8044258, 229-187-9, N,N'-Bis(4-methoxyphenyl)-3,4,9,10-perylenetetracarboxylic Diimide, Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(4-methoxyphenyl)-, MFCD00071978, 7,18-bis(4-methoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone, 2,9-Bis(4-methoxyphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone, C38H22N2O6, 2,9-Bis(p-anisyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, SCHEMBL3404909, SCHEMBL29355675, SCHEMBL30720985, AKOS015904528, SY055602, B2892, CS-0144223, NS00021304, T71168, Q18388558, N,N'-Bis(4-methoxyphenyl)-3,4,9,10-perylenetetracarboxylic, N,N'-Bis(4-methoxyphenyl)-3,4,9,10-perylenetetracarboxylic Diimide, >/=97%, 2,9-Bis(4-methoxyphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-Bis(p-anisyl)anthra(2,1,9-def:6,5,10-d\'e\'f\')diisoquinoline-1,3,8,10(2H,9H)-tetrone, N,N inverted exclamation mark -Bis(4-methoxyphenyl)-3,4,9,10-perylenetetracarboxylic Diimide
Theoretical properties:
molecular_formula: C38H22N2O6
molecular_weight: 602.6 g/mol
exact_mass: 602.14778643 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 46
topological_polar_surface_area: 93.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: This is a list of dyes with Colour Index International generic names and numbers and CAS Registry numbers.

Note

Synonyms should be treated with caution because they are often used inconsistently, see discussion page and external link [1]
Compound: Piromelatine
SMILES: O=c1cc(occ1)C(=O)NCCc2c3c(ccc(c3)OC)[nH]c2
InChIKey: PNTNBIHOAPJYDB-UHFFFAOYSA-N
Synonyms: Piromelatine, 946846-83-9, NEU-P11, NEU-P-11, piromelatina, S3UN2146K9, N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)-4-oxo-4H-pyran-2-carboxamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-4H-pyran-2-carboxamide, 4H-Pyran-2-carboxamide, N-(2-(5-methoxy-1H-indol-3-yl)ethyl)-4-oxo-, DTXSID90241566, N-(2-(5-methoxy-indol-3-yl)-ethyl)-4-oxo-4H-pyran-2-carboxamide, piromelatinum, 4H-Pyran-2-carboxamide, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-, RefChem:174558, DTXCID20164057, Piromelatine [INN], UNII-S3UN2146K9, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxopyran-2-carboxamide, PIROMELATINE [WHO-DD], orb1695652, SCHEMBL8235551, CHEMBL4297523, SCHEMBL30706273, GLXC-10956, MFCD30146157, AKOS040753574, DB12288, SB19819, DA-76928, MS-24552, HY-105285, CS-0025619, NS00073412, G14658, Q18388725, N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-pyran-2-carboxamide
Theoretical properties:
molecular_formula: C17H16N2O4
molecular_weight: 312.32 g/mol
exact_mass: 312.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 23
topological_polar_surface_area: 80.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIROMELATINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Piromelatine (Neu-P11) is a multimodal sleep drug under development by Neurim Pharmaceuticals. It is an agonist at melatonin MT1/MT2 and serotonin 5-HT1A/5-HT1D receptors. Neurim is conducting a phase II randomized, placebo controlled trial of cognitive and sleep effects in Alzheimer's disease.
Results of a phase II trial on insomnia in 120 adults were announced in 2013, finding piromelatine 20/50 mg improved sleep over 4 weeks vs placebo. Phase 1A/1B studies in 2011, showed safe dose-dependent improvement in sleep. Pre-clinical studies showed antinociceptive antihypertensive and cognitive benefits in rat disease models of pain, hypertension, and Alzheimer's disease.
Antidepressant and anti-anxiety effects were also demonstrated in animal models.
Compound: 2-[(2-aminopurin-7-yl)methoxy]propane-1,3-diol
SMILES: O(C(CO)CO)Cn1c2c(nc(N)nc2)nc1
InChIKey: BSNKMHPUZGTSQB-UHFFFAOYSA-N
Synonyms: 2-[(2-aminopurin-7-yl)methoxy]propane-1,3-diol, S2242, N^7AP, SCHEMBL965011, 2-[(2-Amino-7H-purin-7-yl)methoxy]-1,3-propanediol, DTXSID901028117, 2-Amino-7-(1,3-dihydroxy-2-propoxymethyl)purine, 2-amino-7-[(1,3-dihydroxy-2-propoxy)methyl]purine, Q18391642
Theoretical properties:
molecular_formula: C9H13N5O3
molecular_weight: 239.23 g/mol
exact_mass: 239.10183929 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 119 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: S2242 is an experimental antiviral agent that is an inhibitor of herpes virus replication.
Compound: 1-cyclohexylpropan-2-amine
SMILES: NC(CC1CCCCC1)C
InChIKey: GIXSTBOIKJPUKD-UHFFFAOYSA-N
Synonyms: 1-cyclohexylpropan-2-amine, RefChem:431747, 967-360-7, 54704-34-6, 2-Amino-3-cyclohexylpropane, NORPROPYLHEXEDRINE, Perhydroamphetamine, CHEMBL277024, NSC-44903, MD9NVM57VJ, 2-Cyclohexyl-1-methyl-ethylamine, Perhydro-amphetamin, NSC44903, MFCD08452589, 1-Cyclohexyl-2-propanamine, SCHEMBL612657, cyclohexane, (2-amino)propyl-, SCHEMBL4657449, SCHEMBL9211884, alpha-Methylcyclohexaneethanamine, SCHEMBL27924449, SCHEMBL28084201, DTXSID70875843, CCA61705, ECA70434, BDBM50028635, (+/-)-2-Amino-1-cyclohexylpropane, AKOS011598259, 2-Amino-1-cyclohexylpropane, (+/-)-, SY384749, CYCLOHEXANEETHANAMINE, .ALPHA.-METHYL-, EN300-296336, N13140, Q18354566
Theoretical properties:
molecular_formula: C9H19N
molecular_weight: 141.25 g/mol
exact_mass: 141.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26 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.
Compound: EINECS 225-590-9
SMILES: O=C1N(C(=O)c2ccc3c4c2c1ccc4c5c6c7c(C(=O)N(c8cc(cc(c8)C)C)C(c7ccc36)=O)cc5)c9cc(cc(c9)C)C
InChIKey: FDXVHZCFTCIKDD-UHFFFAOYSA-N
Synonyms: EINECS 225-590-9, UNII-ZZA8XO3AWA, ZZA8XO3AWA, 2,9-Bis(3,5-dimethylphenyl)anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, DTXSID4052130, EC 225-590-9, 2,9-bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2h,9h)-tetrone, 2,9-Bis(3,5-dimethylphenyl)anthra(2,1,9-def:6,5,10-d',e',f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, Anthra(2,1,9-def:6,5,10-d'e'f')diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-, Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone, 2,9-bis(3,5-dimethylphenyl)-, RefChem:174228, DTXCID2030699, 4948-15-6, Pigment Red 149 (Technical Grade), MFCD01318472, Anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetrone,2,9-bis(3,5-dimethylphenyl)-, N,N'-Bis(3,5-dimethylphenyl)-3,4,9,10-perylenetetracarboxylic Diimide, 7,18-bis(3,5-dimethylphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone, 2,9-Bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline-1,3,8,10(2H,9H)-tetraone, 2,9-bis(3,5-Dimethylphenyl)anthra2,1,9-def:6,5,10-d'e'f'diisoquinoline-1,3,8,10(2H,9H)-tetrone, starbld0009542, SCHEMBL1078941, SCHEMBL29354879, FDXVHZCFTCIKDD-UHFFFAOYSA-N, AKOS015904527, C.i.71137, SY055256, B4231, CS-0010382, NS00005081, D89059, Q18392589, N,N'-Bis(3,5-dimethylphenyl)-3,4,9,10-perylenetetracarboxylic, N,N'-Bis(3,5-dimethylphenyl)-3,4,9,10-perylenetetracarboxylic Diimide, >/=95%, 2,9-BIS(3,5-DIMETHYLPHENYL)ANTHRA(2,1,9-DEF:6,5,10- D'E'F')DIISOQUINOLINE-1,3,8,10(2H,9H)-TETRONE, 2,9-Bis(3,5-dimethylphenyl)anthra[2,1,9-def:6,5,10-d inverted exclamation mark e inverted exclamation mark f inverted exclamation mark ]diisoquinoline-1,3,8,10(2H,9H)-tetraone, 2,9-Bis(3,5-dimethylphenyl)isoquinolino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2H,9H)-tetrone, 225-590-9, ANTHRA(2,1,9-DEF:6,5,10-D'E'F')DIISOQUINOLINE- 1,3,8,10(2H,9H)-TETRONE, 2,9-BIS(3,5-DIMETHYLPHENYL)-
Theoretical properties:
molecular_formula: C40H26N2O4
molecular_weight: 598.6 g/mol
exact_mass: 598.18925731 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 46
topological_polar_surface_area: 74.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Cyclexanone
SMILES: O=C1C(C2=CCCC2)(CCC1)CCN3CCOCC3
InChIKey: KUOYUNPLUMKQIF-UHFFFAOYSA-N
Synonyms: Cyclexanone, 15301-52-7, Ciclexanona, Pentethylcyclanone, Cyclexanone [INN], 2-(cyclopropylamino)-5-phenyl-1,3-oxazol-4-one, Exopon; Pentethylcyclanone, 2OU4KS37EO, 2-(cyclopenten-1-yl)-2-(2-morpholin-4-ylethyl)cyclopentan-1-one, 2-(Cyclopent-1-enyl)-2-(2-morpholinoethyl)cyclopentanone, Cyclexanonum, UNII-2OU4KS37EO, Cyclexanon, CIBA 10611, CYCLEXANONE [MI], SCHEMBL1643420, CHEMBL2104110, DTXSID50934664, Q18387567, Cyclopentanone, 2-(cyclopent-1-enyl)-2-(2-morpholinoethyl)-, 1-[2-(Morpholin-4-yl)ethyl][[1,1'-bi(cyclopentan)]-1'-en]-2-one, CYCLOPENTANONE, 2-(1-CYCLOPENTEN-1-YL)-2-(2-(4-MORPHOLINYL)ETHYL)-
Theoretical properties:
molecular_formula: C16H25NO2
molecular_weight: 263.37 g/mol
exact_mass: 263.188529040 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CYCLEXANONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pentethylcyclanone is an antitussive medication.