JAZL/ChemGist-CHON huggingface dataset:
Compound: Zindoxifene
SMILES: O=C(Oc1cc2c(n(CC)c(c2C)-c3ccc(OC(=O)C)cc3)cc1)C
InChIKey: KSZGVNZSUJHOJA-UHFFFAOYSA-N
Synonyms: Zindoxifene, 86111-26-4, Zindoxifeno, NSC-341952, Zindoxifenum, 1IRS95M8DN, 5-Acetoxy-2-(4-acetoxyphenyl)-1-ethyl-3-methylindole, DTXSID60235396, 1H-Indol-5-ol, 2-(4-(acetyloxy)phenyl)-1-ethyl-3-methyl-, acetate (ester), RefChem:934536, D-16762, DTXCID60157887, Zindoxifene [INN], [4-(5-acetyloxy-1-ethyl-3-methylindol-2-yl)phenyl] acetate, 1-Ethyl-2-(p-hydroxyphenyl)-3-methylindol-5-ol diacetate (ester), D 16726; NSC 341952, Zindoxifenum [Latin], Zindoxifeno [Spanish], UNII-1IRS95M8DN, BRN 4885631, 4-[5-(Acetyloxy)-1-ethyl-3-methyl-1H-indol-2-yl]phenyl acetate, 4-(5-(ACETYLOXY)-1-ETHYL-3-METHYL-1H-INDOL-2-YL)PHENYL ACETATE, D 16726, D-16726, 2-(4-(Acetyloxy)phenyl)-1-ethyl-3-methyl-1H-indol-5-ol acetate (ester), CHEMBL32227, SCHEMBL424771, orb1703815, SCHEMBL29652582, CHEBI:35052, NSC341952, AKOS040745495, NCI60_003032, HY-106056, CS-0024745, NS00122972, Q27116390, 4-(5-acetoxy-1-ethyl-3-methyl-1H-indol-2-yl)phenyl acetate, 1H-INDOL-5-OL, 2-(4- (ACETYLOXY)PHENYL)-1-ETHYL-3-METHYL-, ACETATE (ESTER)
Theoretical properties:
molecular_formula: C21H21NO4
molecular_weight: 351.4 g/mol
exact_mass: 351.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Zindoxifene is a phenylindole.
chembl: ZINDOXIFENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Zindoxifene (INN; former developmental code names D-16726, NSC-341952) is a nonsteroidal selective estrogen receptor modulator (SERM) that was under development in the 1980s and early 1990s for the treatment of breast cancer but was not marketed. It showed estrogenic-like activity in preclinical studies and failed to demonstrate effectiveness as a treatment for breast cancer in clinical trials. Zindoxifene was the lead compound of the distinct 2-phenylindole class of SERMs, and the marketed SERM bazedoxifene was derived from the major active metabolite of zindoxifene, D-15414. Zindoxifene was first described in 1984.
Compound: Pipendoxifene
SMILES: O(c1ccc(Cn2c(-c3ccc(O)cc3)c(C)c4c2ccc(c4)O)cc1)CCN5CCCCC5
InChIKey: JICOGKJOQXTAIP-UHFFFAOYSA-N
Synonyms: Pipendoxifene, 198480-55-6, ERA-923, ERA 923, pipendoxifeno, TPC5Q8496G, DTXSID40870209, 2-(4-hydroxyphenyl)-3-methyl-1-({4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-1H-indol-5-ol, ERA923, 2-(4-hydroxyphenyl)-3-methyl-1-((4-(2-(piperidin-1-yl)ethoxy)phenyl)methyl)-1H-indol-5-ol, PIPENDOXIFENUM, RefChem:174381, DTXCID00817993, 2-(4-Hydroxyphenyl)-3-methyl-1-(4-(2-piperidin-1-ylethoxy)benzyl)-1H-indol-5-ol Hydrochloride, Pipendoxifene [INN], UNII-TPC5Q8496G, CHEMBL44426, 2-(4-hydroxyphenyl)-3-methyl-1-(4-(2-piperidin-1-yl-ethoxy)-benzyl)-1H-indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-[[4-(2-piperidin-1-ylethoxy)phenyl]methyl]indol-5-ol, 2-(p-Hydroxyphenyl)-3-methyl-1-(p-(2-piperidinoethoxy)benzyl)indol-5-ol, 1H-Indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-((4-(2-(1-piperidinyl)ethoxy)phenyl)methyl)-, SCHEMBL134583, PIPENDOXIFENE [WHO-DD], orb1739467, JICOGKJOQXTAIP-UHFFFAOYSA-N, C29H32N2O3, BDBM50099587, EX-A15673, DB05414, 2-(4-hydroxyphenyl)-3-methyl-1-(4-(2-(piperidin-1-yl)ethoxy)benzyl)-1H-indol-5-ol., DA-56884, FP176202, HY-13724, US8815934, No. 97, US8815934, No. 107, CS-0007753, NS00068367, F97672, Q27095593, 2-(4-Hydroxy-phenyl)-3-methyl-1-[4-(2-piperidin-1-yl-ethoxy)-benzyl]-1H-indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-piperidinyl)ethoxy]phenyl]methyl]-1H-indol-5-ol, 2-(4-hydroxyphenyl)-3-methyl-1-[[4-[2-(1-piperidyl)ethoxy]phenyl]methyl]indol-5-ol
Theoretical properties:
molecular_formula: C29H32N2O3
molecular_weight: 456.6 g/mol
exact_mass: 456.24129289 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 57.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PIPENDOXIFENE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Pipendoxifene (INN; developmental code ERA-923) is a nonsteroidal selective estrogen receptor modulator (SERM) that was under development by Ligand Pharmaceuticals and Wyeth-Ayerst Laboratories (now Wyeth) for the treatment of breast cancer but was not marketed. It is a member of the 2-phenylindole group of SERMs and is structurally related to zindoxifene and the marketed bazedoxifene. The drug reached phase II clinical trials before its development was discontinued. It was synthesized at the same time as bazedoxifene and was intended as a backup drug for bazedoxifene, only to be developed further if bazedoxifene had failed in clinical trials. No further development was reported after 2002 and it was formally announced that development had been terminated in November 2005.
Unlike the SERM raloxifene, pipendoxifene is devoid of uterotrophic activity in immature/ovariectomized rodents.
Compound: 2-Phenylindole
SMILES: [nH]1c2c(cccc2)cc1-c3ccccc3
InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
Synonyms: 2-Phenylindole, 2-PHENYL-1H-INDOLE, 948-65-2, 1H-Indole, 2-phenyl-, Indole, 2-phenyl-, Stabilizer I, alpha-Phenylindole, MQD44HV3P1, NSC-15776, DTXSID8061343, 1H-Indole, 2-phenyl, RefChem:89089, DTXCID3048940, 213-436-3, 2-PHENYL INDOLE, MFCD00005608, .alpha.-Phenylindole, Phenylindole, MLS002638448, F1918-0028, SMR000526281, EINECS 213-436-3, NSC 15776, UNII-MQD44HV3P1, BRN 0132356, phenyl-indole, 2-phenylindol, TimTec1_005424, 5-20-08-00232 (Beilstein Handbook Reference), MLS000701322, CHEMBL75756, SCHEMBL341378, SCHEMBL694898, SCHEMBL700181, BDBM7391, SCHEMBL1435667, SCHEMBL1781163, SCHEMBL1972818, SCHEMBL3132113, SCHEMBL3135756, SCHEMBL29363616, PDK0415, CHEBI:113541, HMS1549G12, HMS2233J19, HMS3371N07, SMSSF-0044374, NSC15776, BBL007843, CCG-15334, STK072610, AKOS000120325, 2-Phenylindole, technical grade, 95%, CG-0506, CS-W010681, EBC-612487, AC-23376, SY032900, DB-015965, ST4020026, EU-0034026, NS00019928, P0188, EN300-16558, VU0085923-2, AB00876244-08, AE-641/30188041, F221612, SR-01000393950, SR-01000393950-1, BRD-K85555482-001-01-1, BRD-K85555482-001-04-5, Q27194433, Z56174838, F0920-0084, InChI=1/C14H11N/c1-2-6-11(7-3-1)14-10-12-8-4-5-9-13(12)15-14/h1-10,15
Theoretical properties:
molecular_formula: C14H11N
molecular_weight: 193.24 g/mol
exact_mass: 193.089149355 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 15.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 0.7 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: 2-phenyl-1H-indole is a phenylindole.
chembl: 2-PHENYL-1H-INDOLE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DAPI (pronounced 'DAPPY', /ˈdæpiː/), or 4′,6-diamidino-2-phenylindole, is a fluorescent stain that binds strongly to adenine–thymine-rich regions in DNA.  It is used extensively in fluorescence microscopy. As DAPI can pass through an intact cell membrane, it can be used to stain both live and fixed cells, though it passes through the membrane less efficiently in live cells and therefore provides a marker for membrane viability.
Compound: 86111-11-7
SMILES: Oc1cc2c(n(CC)c(c2C)-c3ccc(O)cc3)cc1
InChIKey: BXTNOIWYTWIPEL-UHFFFAOYSA-N
Synonyms: 86111-11-7, 58AE9Z8TW6, D 15414, D-15414, D15414, RefChem:919533, 1-ethyl-2-(4-hydroxyphenyl)-3-methyl-1h-indol-5-ol, 1H-Indol-5-ol, 1-ethyl-2-(4-hydroxyphenyl)-3-methyl-, UNII-58AE9Z8TW6, CHEMBL287232, orb1740950, SCHEMBL31741637, DTXSID801006609
Theoretical properties:
molecular_formula: C17H17NO2
molecular_weight: 267.32 g/mol
exact_mass: 267.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 45.4 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: This is a list of the LGM-30 Minuteman missile Missile Alert Facilities and Launch Facilities of the 91st Missile Wing, 20th Air Force, assigned to Minot AFB, North Dakota.
SMILES: O=[N+]([O-])/C(/c1ccccc1)=C(/c2ccc(OCCN3CCCC3)cc2)\c4ccc(OC)cc4
InChIKey: MFKMXUFMHOCZHP-CYYJNZCTSA-N
Theoretical properties:
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: Nitrilotriacetonitrile
SMILES: N#CCN(CC#N)CC#N
InChIKey: LJAIDEYQVIJERM-UHFFFAOYSA-N
Synonyms: Nitrilotriacetonitrile, 7327-60-8, Acetonitrile, nitrilotri-, Nitrilotrisacetonitrile, Acetonitrile, 2,2',2''-nitrilotris-, 2,2',2''-Nitrilotrisacetonitrile, EINECS 230-804-9, NSC 93814, NSC-93814, 86K27312YB, J27.814I, DTXSID3029285, EC 230-804-9, .ALPHA.-AMINOTRIACETONITRILE, RefChem:439992, DTXCID709285, Acetonitrile, nitrilotri-(8CI), ALPHA-AMINOTRIACETONITRILE, 230-804-9, 2,2',2''-nitrilotriacetonitrile, 2-[bis(cyanomethyl)amino]acetonitrile, 2,2',2''-Nitrilotris[acetonitrile], UNII-86K27312YB, NSC93814, SCHEMBL59753, LJAIDEYQVIJERM-UHFFFAOYSA-N, Acetonitrile,2',2''-nitrilotris-, AKOS000196234, 2,2\',2\'\'-Nitrilotriacetonitrile, DB-055741, NS00007227, Q27269746
Theoretical properties:
molecular_formula: C6H6N4
molecular_weight: 134.14 g/mol
exact_mass: 134.059246208 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 10
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Nitrilotriacetonitrile (NTAN) is a precursor for nitrilotriacetic acid (NTA, a biodegradable complexing agent and building block for detergents), for tris(2-aminoethyl)amine (a tripodal tetradentate chelating agent known under the abbreviation tren) and for the epoxy resin crosslinker aminoethylpiperazine.
SMILES: O(c1ccc(/C(/c2ccc(O)cc2)=C(/c3ccc(O)cc3)\CC)cc1)CCN
InChIKey: VYSGWFCGFKTGQC-WCWDXBQESA-N
Theoretical properties:
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: Endrisone
SMILES: O=C1C=C2[C@]([C@H]3[C@@H](O)C[C@@]4([C@@H](C(=O)C)CC[C@H]4[C@@H]3C[C@@H]2C)C)(C)C=C1
InChIKey: VDNZZIYSCXESNI-ILSZZQPISA-N
Synonyms: Endrisone, ENDRYSONE, Endrisona, 35100-44-8, Endrysone [USAN], Endrisonum, Endrisone [INN], Endrisona [Spanish], Endrisonum [INN-Latin], Endrisona [INN-Spanish], 1QZ096EIEF, 11beta-Hydroxy-6alpha-methylpregna-1,4-diene-3,20-dione, EINECS 252-362-6, ENDRISONE [MART.], DTXSID401043364, Endrisonum (INN-Latin), Endrisona (INN-Spanish), ENDRISONE (MART.), Pregna-1,4-diene-3,20-dione, 11-hydroxy-6-methyl-, (6.alpha.,11.beta.)-, Pregna-1,4-diene-3,20-dione, 11-hydroxy-6-methyl-, (6alpha,11beta)-, RefChem:590843, DTXCID701525981, 11.BETA.-HYDROXY-6.ALPHA.-METHYLPREGNA-1,4-DIENE-3,20-DIONE, 252-362-6, (6S,8S,9S,10R,11S,13S,14S,17S)-17-acetyl-11-hydroxy-6,10,13-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one, UNII-1QZ096EIEF, Endrysone (USAN/INN), SCHEMBL43713, CHEMBL2104631, VDNZZIYSCXESNI-ILSZZQPISA-N, NS00056266, D03995, Q27252771
Theoretical properties:
molecular_formula: C22H30O3
molecular_weight: 342.5 g/mol
exact_mass: 342.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 25
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: ENDRYSONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Endrisone (INN; also known as endrysone (USAN); brand name Aldrisone) is a synthetic, steroidal glucocorticoid which is or has been marketed in Italy by SIFI. It is used as a topical and ophthalmic anti-inflammatory drug in the treatment of skin and eye conditions, respectively.
Compound: 1-Vinylimidazole
SMILES: n1cn(C=C)cc1
InChIKey: OSSNTDFYBPYIEC-UHFFFAOYSA-N
Synonyms: 1-Vinylimidazole, 1072-63-5, N-Vinylimidazole, 1-ethenyl-1H-imidazole, 1H-Imidazole, 1-ethenyl-, ODY9ION63A, DTXSID0061458, N-VI cpd, RefChem:7907, DTXCID8033061, 214-012-0, 1-Vinyl-1H-imidazole, Vinylimidazole, 1-ethenylimidazole, 1H-Imidazole, ethenyl-, MFCD00005297, 29383-23-1, Lufixan, EINECS 214-012-0, UNII-ODY9ION63A, NSC 231574, n-vinyl imidazole, N-vinyl-imidazole, UNII-J29LWK3XRM, 1-Vinyl-1H-imidazole #, Imidazole N-1 deriv. 3, EC 214-012-0, VINYLIMIDAZOLE, 1-, 1-Vinylimidazole (Stabilized with Hydroquinone), SCHEMBL25841, 1-Vinylimidazole, >=99%, IMIDAZOLE, 1-VINYL-, SCHEMBL423113, BDBM7942, orb1690787, SCHEMBL1223350, 1-Subsituted 1H-imidazole, 8, CHEMBL3929571, SCHEMBL10189928, SCHEMBL27494463, OSSNTDFYBPYIEC-UHFFFAOYSA-, MSK1630-100A, NSC231574, NSC248607, SBB071043, AKOS000119141, CS-W013738, EBC-610993, FV37846, NSC-231574, NSC-248607, SB66320, DA-76986, DB-040747, NS00001038, V0045, EN300-19087, E76799, N-Vinylimidazole 100 microg/mL in Acetonitrile, F462664, 1-Vinylimidazole Solution in Acetonitrile, 100ug/mL, Q27285596, InChI=1/C5H6N2/c1-2-7-4-3-6-5-7/h2-5H,1H2
Theoretical properties:
molecular_formula: C5H6N2
molecular_weight: 94.11 g/mol
exact_mass: 94.053098200 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 7
topological_polar_surface_area: 17.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.38 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Vinylimidazole is a water-soluble basic monomer that forms quaternizable homopolymers by free-radical polymerization with a variety of vinyl and acrylic monomers.  The products are functional copolymers, which are used as oil field chemicals and as cosmetic auxiliaries. 1-Vinylimidazole acts as a reactive diluent in UV lacquers, inks, and adhesives.
Compound: 4471-47-0
SMILES: O=CC#N
InChIKey: TUHMQDODLHWPCC-UHFFFAOYSA-N
Synonyms: 4471-47-0, Acetonitrile, oxo-, RefChem:1075889, formyl cyanide, Cyanoformaldehyde, oxoacetonitrile, acetonitrile-ether, SCHEMBL18923, SCHEMBL23717, DTXSID0021549, AKOS026730936, NS00003041, EN300-7567745
Theoretical properties:
molecular_formula: C2HNO
molecular_weight: 55.04 g/mol
exact_mass: 55.005813655 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 40.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Formyl cyanide is a simple organic compound with the formula HCOCN and structure HC(=O)−C≡N. It is simultaneously a nitrile (R−C≡N) and an aldehyde (R−CH=O). Formyl cyanide is the simplest member of the acyl cyanide family. It is known to occur in space in the Sgr B2 molecular cloud.
Compound: 4-Chloro-2,5-dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine
SMILES: O(c1c(cc(OC)c(c1C)C)CCNCc2c(OC)cccc2)C
InChIKey: VDAUMFACIMNTDA-UHFFFAOYSA-N
Synonyms: 4-Chloro-2,5-dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine, 4-Chloro-2,5-dimethoxy-N-[(2-methoxyphenyl)methyl]benzeneethanamine, RefChem:520856, 25g-Nbome, 2c-g-Nbome, 1354632-65-7, 87KXL8U1L5, UNII-87KXL8U1L5, 2-(2,5-Dimethoxy-3,4-dimethylphenyl)-N-(2-methoxybenzyl)ethanamine, Benzeneethanamine, 4-chloro-2,5-dimethoxy-N-((2-methoxyphenyl)methyl), 2-(2,5-dimethoxy-3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, SCHEMBL20970938, SCHEMBL29633093, DTXSID401152547, PD047902, NS00017685, Q27269831, 2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]-3,4-dimethylbenzeneethanamine, 2-(2,5-dimethoxy-3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl] ethanamine, 2-(2,5-Dimethoxy-3,4-dimethylphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine
Theoretical properties:
molecular_formula: C20H27NO3
molecular_weight: 329.4 g/mol
exact_mass: 329.19909372 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 24
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: The Controlled Drugs and Substances Act (French: Loi réglementant certaines drogues et autres substances) is Canada's federal drug control statute. Passed in 1996 under Prime Minister Jean Chrétien's government, it repeals the Narcotic Control Act and Parts III and IV of the Food and Drugs Act, and establishes eight Schedules of controlled substances and two Classes of precursors. It provides that "The Governor in Council may, by order, amend any of Schedules I to VIII by adding to them or deleting from them any item or portion of an item, where the Governor in Council deems the amendment to be necessary in the public interest."
The Act serves as the implementing legislation for the Single Convention on Narcotic Drugs, the Convention on Psychotropic Substances, and the United Nations Convention Against Illicit Traffic in Narcotic Drugs and Psychotropic Substances.
Compound: 25H-NBOMe
SMILES: O(c1c(cc(OC)cc1)CCNCc2c(OC)cccc2)C
InChIKey: RMLXCDMTGWSEOU-UHFFFAOYSA-N
Synonyms: 25H-NBOMe, 2c-H-Nbome, 2,5-Dimethoxy-N-((2-methoxyphenyl)methyl)benzeneethanamine, 919797-16-3, RN5ZVN74Y9, UNII-RN5ZVN74Y9, Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-, DTXSID201014187, 2,5-Dimethoxy-N-[(2-methoxyphenyl)methyl]benzeneethanamine, RefChem:197430, DTXCID201436731, RMLXCDMTGWSEOU-UHFFFAOYSA-N, 2-(2,5-dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethanamine, 2-(2,5-dimethoxyphenyl)-N-(2-methoxybenzyl)ethanamine, SCHEMBL17287296, SCHEMBL29633027, SCHEMBL29633101, CHEBI:191069, PD048036, NS00017236, Q27288204, 2-(2,5-Dimethoxyphenyl)-N-[(2-methoxyphenyl)methyl]ethan-1-amine, Benzeneethanamine, 2,5-dimethoxy-n-[(2-methoxyphenyl)methylene]-
Theoretical properties:
molecular_formula: C18H23NO3
molecular_weight: 301.4 g/mol
exact_mass: 301.16779360 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 8
heavy_atom_count: 22
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Benzeneethanamine, 2,5-dimethoxy-n-[(2-methoxyphenyl)methylene]- is a dimethoxybenzene.
wikipedia: 25H-NBOMe, also known as NBOMe-2C-H, is a derivative of the phenethylamine hallucinogen 2C-H, which acts as a highly potent full agonist for the human 5-HT2A receptor.
Compound: 2c-Ip-nbome
SMILES: O(c1c(cc(OC)c(c1)CCNCc2c(OC)cccc2)C(C)C)C
InChIKey: KMZZEEDFQLXSQF-UHFFFAOYSA-N
Synonyms: 2c-Ip-nbome, 25Ip-nbome, 2-(2,5-Dimethoxy-4-(propan-2-yl)phenyl)-N-(2-methoxybenzyl)ethanamine, UNII-575702U55U, 575702U55U, 1391487-83-4, 2-(2,5-Dimethoxy-4-(propan-2-yl)phenyl)-N-(2-methoxybenzyl)ethan-1-amine, Benzeneethanamine, 2,5-dimethoxy-N-((2-methoxyphenyl)methyl)-4-(1-methylethyl)-, RefChem:83938, SCHEMBL20970944, SCHEMBL29633033, DTXSID201337161, PD044787, NS00017745, Q27261468
Theoretical properties:
molecular_formula: C21H29NO3
molecular_weight: 343.5 g/mol
exact_mass: 343.21474379 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 25
topological_polar_surface_area: 39.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 25I-NBOMe, also known as 2C-I-NBOMe, Cimbi-5, and shortened to "25I", is a psychedelic drug of the phenethylamine, 2C, and NBOMe (25-NB) families. Since 2010, it has circulated in the recreational drug scene, often misrepresented as LSD. It is the most well-known member of the 25-NB family and the earliest member to be encountered as a novel recreational drug.
Street and media nicknames for this drug include "N-Bomb", "Solaris", "Smiles", and "Wizard", although the drug is frequently fraudulently sold as LSD.
Due to its physical effects and risk of overdose, there have been multiple deaths attributed to the drug. Its long-term toxicity is unknown due to lack of existing research.
25I-NBOMe was first described in 2000. It was first encountered as a novel recreational drug in 2010, and by 2012, NBOMes like 25I-NBOMe had surpassed other major psychedelics like LSD and psilocybin-containing mushrooms in popularity, at least for a time. 25I-NBOMe became a controlled substance in the United States in 2013.
Compound: Q30693132
SMILES: O=C1N[C@H](C(=O)N[C@H](C(=O)N[C@@H]2C(=O)N[C@H](C(=O)NCC(N[C@@H](Cc3cn(-c4[nH]c5cc([C@H]([C@@H]1NC(=O)[C@H]6NC(=O)CC6)C(C)C)ccc5c4C2)cn3)C(=O)[O-])=O)CCCNC(=[NH2+])N)C(C)C)CC(C)C
InChIKey: UCSHFBQCLZMAJY-QFMFBHDYSA-N
Synonyms: Q30693132
Theoretical properties:
molecular_formula: C47H66N14O10
molecular_weight: 987.1 g/mol
exact_mass: 986.50863436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 10
heavy_atom_count: 71
topological_polar_surface_area: 373 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.
Compound: Cyanogen azide
SMILES: [N+](=NC#N)=[N-]
InChIKey: KWEDUNSJJZVRKR-UHFFFAOYSA-N
Synonyms: Cyanogen azide, cyano azide, Carbon pernitride, UNII-159Y7EZP9V, 159Y7EZP9V, Cyanogen azide ((CN)(N3)), 764-05-6, CYANOGEN AZIDE [MI], RefChem:129052, carbononitridic azide, N.equiv.CN3, SCHEMBL15684137, DTXSID30997772, KWEDUNSJJZVRKR-UHFFFAOYSA-N, Q29581449
Theoretical properties:
molecular_formula: CN4
molecular_weight: 68.04 g/mol
exact_mass: 68.012296017 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 5
topological_polar_surface_area: 38.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cyanogen azide is a chemical compound with the chemical formula CN4, or more precisely −N=N+=N−C≡N. It is an azide compound of carbon and nitrogen. It is an oily, colourless liquid at room temperature. It is a highly explosive chemical that is soluble in most organic solvents, and normally handled in dilute solution in this form. It was first synthesised by F. D. Marsh at DuPont in the early 1960s. There had been earlier claims of discovering it as a crystalline solid, which were incorrect.
Cyanogen azide is a primary explosive, although it is far too unstable for practical use as an explosive and is extremely dangerous outside dilute solution. Its use in chemistry has been as a reagent prepared in situ for use in the synthesis of chemicals such as diaminotetrazoles, either in dilute solution or as a gas at reduced pressure. It can be synthesised at below room temperature from the reaction of sodium azide with either cyanogen chloride or cyanogen bromide, dissolved in a solvent such as acetonitrile; this reaction must be done with care due to the production of shock-sensitive byproducts from trace moisture.