JAZL/ChemGist-CHON huggingface dataset:
Compound: 208987-48-8
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3)CCCC
InChIKey: VCHHHSMPMLNVGS-UHFFFAOYSA-N
Synonyms: 208987-48-8, JWH 073, JWH-073, JWH073, 1-Butyl-3-(1-naphthoyl) indole, DEA No.7173, BBX3BP2772, Methanone, (1-butyl-1H-indol-3-yl)-1-naphthalenyl-, J2.856.750B, DTXSID20175042, (1-Butyl-1H-indol-3-yl)-1-naphthalenylmethanone, naphthalen-1-yl-(1-butylindol-3-yl)methanone, RefChem:792605, DTXCID5097533, 1-Butyl-3-(1-naphthoyl)indole, (1-Butyl-1h-Indol-3-Yl)(Naphthalen-1-Yl)Methanone, (1-butylindol-3-yl)-naphthalen-1-ylmethanone, UNII-BBX3BP2772, JWH 073 2'-naphthyl isomer, HSDB 7999, 1-Butyl-3-(1-naphthoyl)indoleJWH-073, C23H21NO, JWH 073-d7, 2365471-75-4, 1-Butyl-3-(1-naphthoyl)indoleJWH-073 (100ug/mL in Acetonitrile), 1-Naphthyl(1-butyl-1H-indole-3-yl)methanone, (1-Butyl-1H-indol-3-yl)-1-naphthalenyl-methanone, (1-butyl-1H-indole-3-yl)-1-naphthalenyl methanone, CHEMBL2380416, SCHEMBL11983320, SCHEMBL29375790, BDBM85804, JWH-073, 1mg/ml in Methanol, CHEBI:181123, VCHHHSMPMLNVGS-UHFFFAOYSA-N, (1-BUTYL-1H-INDOLE-3-YL)(NAPHTHALENE-1-YL)METHANONE, QGC74443, WDC60194, JWH-073, 0.1mg/ml in Methanol, PDSP1_000254, PDSP2_000253, 1-Butyl-3-(1-naphthoyl)-1H-indole, AKOS005146537, CCG-208716, CS-0827, FB19485, NCGC00378993-02, HY-32733, NS00009066, Naphthaten-1-yl-(1-butylindol-3-yl)methanone, 10.14272/VCHHHSMPMLNVGS-UHFFFAOYSA-N.1, Q423476, doi:10.14272/VCHHHSMPMLNVGS-UHFFFAOYSA-N.1, 1-Butyl-3-(1-naphthoyl)indoleJWH-073 (100 ug/mL in Acetonitrile)
Theoretical properties:
molecular_formula: C23H21NO
molecular_weight: 327.4 g/mol
exact_mass: 327.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
odor: Odorless
Descriptions:
pubchem: 1-Butyl-3-(1-naphthoyl)indole is an indolecarboxamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-073, a synthetic cannabinoid, is an analgesic chemical from the naphthoylindole family that acts as a full agonist at both the CB1 and CB2 cannabinoid receptors. It is somewhat selective for the CB1 subtype, with affinity at this subtype approximately 5× the affinity at CB2. The abbreviation JWH stands for John W. Huffman, one of the inventors of the compound.
On 20 April 2009, JWH-073 was claimed by researchers at the University of Freiburg to have been found in a "fertiliser" product called "Forest Humus", along with another synthetic cannabinoid (C8)-CP 47,497. These claims were confirmed in July 2009 when tests of Spice product, seized after the legal ban on JWH-018 had gone into effect in Germany, were shown to contain the unregulated compound JWH-073 instead.
Analgesic effects of cannabinoid ligands have been demonstrated in multiple animal pain models (neuropathic, nociceptive).
These compounds work by mimicking the body's naturally-produced endocannabinoid hormones such as 2-arachidonoylglycerol and anandamide, which are biologically active and can exacerbate or inhibit nerve signaling.
Compound: 874745-42-3
SMILES: O1c2c(c(O)cc(c2)C(CCCCn3cncc3)(C)C)[C@@H]4CC(C)=CC[C@H]4C1(C)C
InChIKey: RZGSWWCABDVBGX-NHCUHLMSSA-N
Synonyms: 874745-42-3, (6aR,10aR)-3-(6-imidazol-1-yl-2-methylhexan-2-yl)-6,6,9-trimethyl-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol, SCHEMBL14276982, DTXSID30635364, CHEBI:230994, (6aR,10aR)-3-[6-(1H-Imidazol-1-yl)-2-methylhexan-2-yl]-6,6,9-trimethyl-6a,7,10,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol, (6aR,10aR)-6a,7,10,10a-Tetrahydro-3-[5-(1H-imidazol-1-yl)-1,1-dimethylpentyl]-6,6,9-trimethyl-6H-dibenzo[b,d]pyran-1-ol
Theoretical properties:
molecular_formula: C26H36N2O2
molecular_weight: 408.6 g/mol
exact_mass: 408.277678395 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 30
topological_polar_surface_area: 47.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: O-2545 (hydrochloride) is a 1-benzopyran.
wikipedia: O-2545 is an analgesic cannabinoid derivative created by Organix Inc. for use in scientific research. Unlike most cannabinoids discovered to date, it is water-soluble, which gives it considerable advantages over many related cannabinoids. It has high affinity for both CB1 and CB2 receptors, with Ki values of 1.5 nM at CB1 and 0.32 nM at CB2.
SMILES: O=C(Oc1c2c(OC(C)(C)[C@H]3C2CC(C)=CC3)cc(c1)C(CCCCC#N)(C)C)CCCN4CCOCC4
InChIKey: YRDNBEPFVBMTNP-FXDYGKIASA-N
Theoretical properties:
molecular_formula: C32H46N2O4
molecular_weight: 522.7 g/mol
exact_mass: 522.34575795 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 11
heavy_atom_count: 38
topological_polar_surface_area: 71.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: JWH-015
SMILES: O=C(c1c2c(ccc1)cccc2)c3c4c(cccc4)n(c3C)CCC
InChIKey: LJSBBBWQTLXQEN-UHFFFAOYSA-N
Synonyms: JWH-015, 155471-08-2, JWH 015, JWH015, (2-methyl-1-propylindol-3-yl)-naphthalen-1-ylmethanone, DTXSID60165902, RefChem:792600, DTXCID4088393, (2-Methyl-1-propyl-1H-indol-3-yl)-1-naphthalenylmethanone, JHW-015, Methanone, (2-methyl-1-propyl-1H-indol-3-yl)-1-naphthalenyl-, CHEMBL306764, W4FL204T10, JWH-015 (1.0mg/ml in Acetonitrile), JHW 015, SR-01000597570, UNII-W4FL204T10, JWH-015; (2-Methyl-1-propylindol-3-yl)(naphthalen-1-yl)methanone, NCGC00025117-01, Tocris-1341, 1-propyl-2-methyl-3-(1-naphthoyl)indole, J771.996E, MLS002153392, SCHEMBL497044, GTPL5558, BDBM21282, CHEBI:92318, LJSBBBWQTLXQEN-UHFFFAOYSA-N, (2-methyl-1-propyl-1H-indol-3-yl)(naphthalen-1-yl)methanone, GLXC-06531, HMS2236B06, HMS3267P11, HMS3373A11, HMS3650K06, WDC60116, AKOS015909302, CCG-208734, FJ24749, JWH-015 (1 mg/ml in Acetonitrile), SMR001230773, JWH-015, >=98% (HPLC), powder, NS00009022, Q6109176, SR-01000597570-1, SR-01000597570-3, BRD-K17796732-001-02-0, JWH-015 (1-propyl-2-methyl-3-(1-napthoyl)indole), 2-methyl-3-(naphthalen-1-ylcarbonyl)-1-propyl-1H-indole, (2-Methyl-1-propyl-1H-indol-3-yl)-1-naphthalenylmethanone; JWH 015;, JWH-015 ((2-Methyl-1-propylindol-3-yl)(naphthalen-1-yl)methanone), JWH-015 ((2-Methyl-1-propylindol-3-yl)(naphthalen-1-yl)methanone) 0.1 mg/ml in Acetonitrile, JWH-015 ((2-Methyl-1-propylindol-3-yl)(naphthalen-1-yl)methanone) 1.0 mg/ml in Acetonitrile
Theoretical properties:
molecular_formula: C23H21NO
molecular_weight: 327.4 g/mol
exact_mass: 327.162314293 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 25
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (2-methyl-1-propyl-3-indolyl)-(1-naphthalenyl)methanone is an indolecarboxamide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JWH-015 is a chemical from the naphthoylindole family that acts as a subtype-selective cannabinoid agonist. Its affinity for CB2 receptors is 13.8 nM, while its affinity for CB1 is 383 nM, meaning that it binds almost 28 times more strongly to CB2 than to CB1. However, it still displays some CB1 activity, and in some model systems can be very potent and efficacious at activating CB1 receptors, and therefore it is not as selective as newer drugs such as JWH-133. It has been shown to possess immunomodulatory effects, and CB2 agonists may be useful in the treatment of pain and inflammation. It was discovered and named after John W. Huffman.
SMILES: O(c1ccc(/C(/c2ccc(O)cc2)=C(\c3ccccc3)/CC)cc1)CCN(C)C
InChIKey: TXUZVZSFRXZGTL-QPLCGJKRSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A tertiary amino compound that is tamoxifen in which the phenyl group which is in a <i>Z</i>- relationship to the ethyl substituent is hydroxylated at the <em>para</em>- position. It is the active metabolite of tamoxifen.
chembl: AFIMOXIFENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: n-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide
SMILES: O=C(Nc1cc2c(nc(C)cc2N)cc1)c3c(cccc3)COc4ccc(CC)cc4
InChIKey: VTGBZWHPJFMTKS-UHFFFAOYSA-N
Synonyms: n-(4-amino-2-methylquinolin-6-yl)-2-(4-ethylphenoxymethyl)benzamide, RefChem:926840, JTC-801 free base, 244218-93-7, UNII-BXU45ZH6LI, BXU45ZH6LI, JTC-801 (free base), CHEMBL140979, Benzamide, N-(4-amino-2-methyl-6-quinolinyl)-2-((4-ethylphenoxy)methyl)-, N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]Benzamide, GTPL1692, orb1685653, SCHEMBL4916443, SCHEMBL29519900, SCHEMBL31237285, CHEBI:92314, DTXSID301158085, BDBM50094634, HY-13274A, NSC791462, AKOS040759024, NSC-791462, SB19531, NCGC00161418-01, NCGC00161418-02, DB-024556, CS-0084516, L024036, Q6109058, BRD-K17705806-003-01-0, BRD-K17705806-003-03-6, BRD-K17705806-003-04-4, N-(4-Amino-2-methyl-quinolin-6-yl)-2-(4-ethyl-phenoxymethyl)-benzamide
Theoretical properties:
molecular_formula: C26H25N3O2
molecular_weight: 411.5 g/mol
exact_mass: 411.19467705 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 31
topological_polar_surface_area: 77.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N-(4-amino-2-methyl-6-quinolinyl)-2-[(4-ethylphenoxy)methyl]benzamide is an aminoquinoline.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: JTC-801 is an opioid analgesic drug used in scientific research.
JTC-801 is a selective antagonist for the nociceptin receptor, also known as the ORL-1 receptor. This was the fourth opioid receptor to be discovered and is still the least understood. The nociceptin receptor has complex effects which are involved in many processes involved in pain and inflammation responses, and activation of this receptor can either increase or reduce pain depending on dose. Drugs acting at the nociceptin receptor may influence the effects of traditional analgesics such as NSAIDs, μ-opioid agonists, and cannabinoids.
JTC-801 is an orally active drug that blocks the nociceptin receptor and produces analgesic effects in a variety of animal studies, and is particularly useful for neuropathic pain and allodynia associated with nerve injury.
Compound: (+)-Aristolochene
SMILES: C12=CC[C@H](C(=C)C)C[C@@]1([C@H](CCC2)C)C
InChIKey: YONHOSLUBQJXPR-KCQAQPDRSA-N
Synonyms: (+)-Aristolochene, 123408-96-8, (1S,7S,8aR)-aristolochene, (4S,4aR,6S)-4,4a-dimethyl-6-prop-1-en-2-yl-2,3,4,5,6,7-hexahydro-1H-naphthalene, CHEBI:43445, DTXSID90349637, (1S,7S,8aR)-1,2,3,4,6,7,8,8a-Octahydro-1,8a-dimethyl-7-(1-methylethenyl)naphthalene, (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene 7betaH-eremophila-9,11-diene, RefChem:1049539, DTXCID30300707, Aristolochene, (+)-, 459BG6ZY5H, UNII-459BG6ZY5H, (4S,4aR,6S)-4,4a-dimethyl-6-(prop-1-en-2-yl)-1,2,3,4,4a,5,6,7-octahydronaphthalene, Naphthalene, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S,7S,8aR)-, Naphthalene, 1,2,3,4,6,7,8,8a-octahydro-1,8a-dimethyl-7-(1-methylethenyl)-, (1S-(1alpha,7beta,8aalpha))-, 4,5-di-epi-Aristoloshene, SCHEMBL490827, 7betaH-eremophila-9,11-diene, YONHOSLUBQJXPR-KCQAQPDRSA-N, LMPR0103270003, C02004, Q3622703, NAPHTHALENE, 1,2,3,4,6,7,8,8A-OCTAHYDRO-1,8A-DIMETHYL-7-(1-METHYLETHENYL)-, (1S-(1.ALPHA.,7.BETA.,8A.ALPHA.))-
Theoretical properties:
molecular_formula: C15H24
molecular_weight: 204.35 g/mol
exact_mass: 204.187800766 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-aristolochene is an aristolochene. It is an enantiomer of a (-)-aristolochene.
wikipedia: Aristolochene is a bicyclic sesquiterpene produced by certain fungi, most notably the cheese mold Penicillium roqueforti. It is biosynthesized from farnesyl pyrophosphate by the enzyme aristolochene synthase and serves as the parent hydrocarbon for a variety of fungal toxins.
Compound: Melamine cyanurate
SMILES: O=c1[nH]c(=O)[nH]c([nH]1)=O.n1c(nc(N)nc1N)N
InChIKey: ZQKXQUJXLSSJCH-UHFFFAOYSA-N
Synonyms: Melamine cyanurate, 37640-57-6, Melamine isocyanurate, DTXSID3068043, 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine (1:1), 253-575-7, RefChem:810867, DTXCID8039374, CHEBI:60153, Melaminecyanurate, 16133-31-6, 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, compound with 1,3,5-triazine-2,4,6-triamine, 1,3,5-triazinane-2,4,6-trione;1,3,5-triazine-2,4,6-triamine, Melaminkyanurat, Melaminkyanurat [Czech], Mitec MX 601, EINECS 253-575-7, NSC 231587, C6H9N9O3, D 022, Melamine cyanaurate, EINECS 240-292-9, melamine cyanuric acid, melamine isocyanuric acid, Melamine Cyanurate (MCA), EC 253-575-7, SCHEMBL34655, Melamine Cyanuric Acid Adduct, SCHEMBL159174, MFCD00137334, MFCD00151572, NSC231587, AKOS015901107, AKOS024319632, NSC-231587, AS-12328, NS00074465, Q3267336, 1,3,5-triazinane-2,4,6-trione compound with 1,3,5-triazine-2,4,6-triamine (1:1), 76067-50-0
Theoretical properties:
molecular_formula: C6H9N9O3
molecular_weight: 255.20 g/mol
exact_mass: 255.08283518 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 0
heavy_atom_count: 18
topological_polar_surface_area: 204 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 2
Physical properties:
Descriptions:
wikipedia: Melamine   is an organic compound with the formula C3H6N6.  This white solid is a trimer of cyanamide, with a 1,3,5-triazine skeleton. Like cyanamide, it contains 66% nitrogen by mass, and its derivatives have fire-retardant properties due to its release of nitrogen gas when burned or charred. Melamine can be combined with formaldehyde and other agents to produce melamine resins. Such resins are characteristically durable thermosetting plastic used in high-pressure decorative laminates such as Formica, melamine dinnerware including cooking utensils, plates, and plastic products, laminate flooring, and dry erase boards. Melamine foam is used as insulation and soundproofing material, and in polymeric cleaning products such as Magic Eraser.
Melamine gained infamy when Chinese food producers Sanlu Group added it to baby formula in order to increase the apparent protein content, causing the 2008 Chinese milk scandal. Ingestion of melamine may lead to reproductive damage, or bladder or kidney stones, and bladder cancer. It is also an irritant when inhaled or in contact with the skin or eyes. The United Nations' food standards body, the Codex Alimentarius Commission, has set the maximum amount of melamine allowed in powdered infant formula to 1 mg/kg and the amount of the chemical allowed in other foods and animal feed to 2.5 mg/kg. While not legally binding, the levels allow countries to ban importation of products with excessive levels of melamine.
Compound: CHEMBL303855
SMILES: O=C(N(CC)CC)c1ccc(C(N2C(CN(CC=C)C(C2)C)C)c3cc(O)ccc3)cc1
InChIKey: LBLDMHBSVIVJPM-UHFFFAOYSA-N
Synonyms: CHEMBL303855, 4-[(4-Allyl-2,5-dimethyl-piperazin-1-yl)-(3-hydroxy-phenyl)-methyl]-N,N-diethyl-benzamide, SCHEMBL4576398, LBLDMHBSVIVJPM-UHFFFAOYSA-N, FGA83650, BDBM50039028, 4-[(2,5-dimethyl-4-prop-2-enylpiperazin-1-yl)-(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide, Q4836836, Piperazine, 2,5-dimethyl-1-[[.alpha.-hydroxyphenyl-4-(N,N-diethylamino), 4-[(4-Allyl-2,5-dimethyl-1-piperazinyl)(3-hydroxyphenyl)methyl]-N,N-diethylbenzamide #
Theoretical properties:
molecular_formula: C27H37N3O2
molecular_weight: 435.6 g/mol
exact_mass: 435.28857743 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 32
topological_polar_surface_area: 47 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: Mepixanox
SMILES: O=c1c2c(oc3c1cccc3)c(c(OC)cc2)CN4CCCCC4
InChIKey: PYSOHOOUXFWCFF-UHFFFAOYSA-N
Synonyms: Mepixanox, 17854-59-0, Pimexone, Mepixanoxum, 7419T4YQQW, DTXSID90170504, 3-methoxy-4-(piperidinomethyl)xanthone, 3-methoxy-4-[(piperidin-1-yl)methyl]-9H-xanthen-9-one, 3-methoxy-4-((piperidin-1-yl)methyl)-9H-xanthen-9-one, RefChem:925493, DTXCID1092995, R07AB09, 241-810-6, Mepixanthone, Mepixanox [INN], 3-Methoxy-4-(piperidinomethyl)xanthen-9-one, 3-methoxy-4-(piperidin-1-ylmethyl)xanthen-9-one, Mepixanox (INN), Mepixanoxum [Latin], EINECS 241-810-6, BRN 1296265, UNII-7419T4YQQW, 3-Methoxy-4-(piperidinomethyl)-xanthen-9-one, 3-Methoxy-4-(1-piperidinylmethyl)-9H-xanthen-9-one, 9H-Xanthen-9-one, 3-methoxy-4-(1-piperidinylmethyl)-, MEPIXANOX [MI], MEPIXANOX [MART.], MEPIXANOX [WHO-DD], 5-20-03-00406 (Beilstein Handbook Reference), SCHEMBL932673, orb1706994, CHEMBL2104462, Xanthen-9-one, 3-methoxy-4-(piperidinomethyl)- (8CI)-, CHEBI:135373, AKOS040742117, DB13579, DA-55348, HY-100150, CS-0018138, NS00025879, D07410, Q6817820
Theoretical properties:
molecular_formula: C20H21NO3
molecular_weight: 323.4 g/mol
exact_mass: 323.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 24
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mepixanox is a member of xanthones.
chembl: MEPIXANOX is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Mepixanox (Pimexone) is a respiratory stimulant.
Compound: DIMEFLINE
SMILES: O=c1c2c(oc(c1C)-c3ccccc3)c(c(OC)cc2)CN(C)C
InChIKey: ZXFQRFXLFWWKLX-UHFFFAOYSA-N
Synonyms: DIMEFLINE, Dimeflin, Malivan, Reanimil, 1165-48-6, Dimeflina, Dimeflinum, 9WII5M0DU3, NSC-169869, 8-((Dimethylamino)methyl)-7-methoxy-3-methylflavone, 8-Dimethylaminomethyl-7-methoxy-3-methyl-2-phenylchromone, N-(7-Methoxy-3-methyl-4-oxo-2-phenyl-4H-chromen-8-yl)methyl-N,N-dimethylamine, Flavone, 8-(dimethylaminomethyl)-7-methoxy-3-methyl-, 4H-1-Benzopyran-4-one, 8-((dimethylamino)methyl)-7-methoxy-3-methyl-2-phenyl-, 4H-1-Benzopyran-4-one, 8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-, DTXSID0048268, 3-Methyl-7-methoxy-8-dimethylamino-methylflavone, 8-[(Dimethylamino)methyl]-7-methoxy-3-methylflavone, 8-((dimethylamino)methyl)-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one, RefChem:134145, DTXCID5028243, R07AB08, 214-616-4, Dimelfin, NSC 169869, Remeflin (VAN), NSC169869, 8-(Dimethylaminomethyl)-7-methoxy-3-methylflavone, Dimefline (INN), DIMEFLINE [INN], 8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenylchromen-4-one, 8-((Dimethylamino)methyl)-7-methoxy-3-methyl-2-phenyl-4H-1-benzopyran-4-one, 8-[(Dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-1-benzopyran-4-one, Flavone, 8-[(dimethylamino)methyl]-7-methoxy-3-methyl-, Dimefline [INN:BAN], Dimeflinum [INN-Latin], Dimeflina [INN-Spanish], HSDB 2110, NCGC00181097-01, EINECS 214-616-4, UNII-9WII5M0DU3, Flavone, 8-((dimethylamino)methyl)-7-methoxy-3-methyl-, BRN 1395114, 8-((Dimethylamino)methyl)-7-methoxy-3-methyl-2-phenylflavone, DIMEFLINE [MI], DIMEFLINE [HSDB], DW 62 (Salt/Mix), DIMEFLINE [WHO-DD], 5-18-12-00083 (Beilstein Handbook Reference), SCHEMBL668130, CHEMBL519364, Rec 7/0267 (Salt/Mix), SCHEMBL30539856, CHEBI:135374, DB13482, NCI60_000333, NCI60_001369, NS00045985, D07847, WLN: T66 BO EVJ CR& D1 IO1 J1N1&1, Q5277233, 3-Methyl-7-methoxy-8-[(dimethylamino)methyl]flavone, 8-((Dimethylamino)methyl)-7-methoxy-3-methyl-2-phenylchromone, 8-(dimethylaminomethyl)-7-methoxy-3-methyl-2-phenyl-chromen-4-one, 8-[(Dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one #
Theoretical properties:
molecular_formula: C20H21NO3
molecular_weight: 323.4 g/mol
exact_mass: 323.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 24
topological_polar_surface_area: 38.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dimefline is an ether and a member of flavonoids.
chembl: DIMEFLINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Dimefline is a respiratory stimulant.
Compound: PHENANTHRIDINE
SMILES: n1c2c(c3ccccc3c1)cccc2
InChIKey: RDOWQLZANAYVLL-UHFFFAOYSA-N
Synonyms: PHENANTHRIDINE, 229-87-8, Benzo[c]quinoline, 3,4-Benzoquinoline, 6-Phenanthridine, 9-Azaphenanthrene, 3,4-Benzoisoquinoline, 5-Azaphenanthrene, Benzo(c)quinoline, MFCD00004989, NSC73482, 62QGS7CPS6, MLS000736807, NSC-73482, CCRIS 1234, EINECS 205-934-4, NSC 73482, UNII-62QGS7CPS6, BRN 0120204, phenantrholine, Phenanthridine, 98%, SCHEMBL4408, SCHEMBL8666, SCHEMBL24030, SCHEMBL24582, SCHEMBL24813, SCHEMBL24858, SCHEMBL25148, SCHEMBL26265, SCHEMBL26266, SCHEMBL26597, 5-20-08-00223 (Beilstein Handbook Reference), MLS001180225, CHEMBL504941, orb3132291, SCHEMBL1395938, SCHEMBL1666285, DTXSID3074288, SCHEMBL30823553, SCHEMBL30914262, CHEBI:36421, HMS2782F15, HMS2799K17, SBB059318, AKOS024015156, GS-5414, NCGC00246947-01, SMR000447031, SMR000475748, SY012643, DB-046041, CS-0204779, NS00010830, P1047, ST50825139, Phenanthridine, >=99%, purified by sublimation, AC-907/25014315, F470986, Q400082, Phenanthridine, BioReagent, suitable for fluorescence, >=98.0% (GC), InChI=1/C13H9N/c1-2-6-11-10(5-1)9-14-13-8-4-3-7-12(11)13/h1-9
Theoretical properties:
molecular_formula: C13H9N
molecular_weight: 179.22 g/mol
exact_mass: 179.073499291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 12.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 660 °F at 760 mmHg (NTP, 1992)
melting_point: 223 to 225 °F (NTP, 1992)
solubility: 7.7 [ug/mL] (The mean of the results at pH 7.4)
vapor_pressure: 0.0000208 [mmHg]
Descriptions:
pubchem: Phenanthridine is an azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines. It is a mancude organic heterotricyclic parent, a polycyclic heteroarene, an azaarene and a member of phenanthridines.
chebi: An azaarene that is the 9-aza derivative of phenanthrene. The parent of the class of phenanthridines.
chembl: PHENANTHRIDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Phenanthridine is a nitrogen heterocyclic compound with the formula C13H9N.  It is a colorless solid, although impure samples can be brownish. It is a precursor to DNA-binding fluorescent dyes through intercalation. Examples of such dyes are ethidium bromide and propidium iodide.  Phenanthridine was discovered by Amé Pictet and H. J. Ankersmit in 1891.