JAZL/ChemGist-CHON huggingface dataset:
Compound: Isobutyl 2-cyanoacrylate
SMILES: O=C(OCC(C)C)C(C#N)=C
InChIKey: QRWOVIRDHQJFDB-UHFFFAOYSA-N
Synonyms: Isobutyl 2-cyanoacrylate, BUCRYLATE, 1069-55-2, Bucrilato, Bucrilatum, 2HJV1F859Z, DTXSID1061447, isobutylcyanoacrylate, Cyanoacrylate, Isobutyl, isobutyl-2-cyanoacrylate, RefChem:121821, isobutyl alpha-cyanoacrylate, Isobutyl alpha Cyanoacrylate, alpha-Cyanoacrylate, Isobutyl, ISOBUTYL 2 CYANOACRYLATE, DTXCID6033031, 213-958-1, Bucrilate, 2-methylpropyl 2-cyanoprop-2-enoate, ISOBUTYL CYANOACRYLATE, Bucrylate [USAN], Bucrilate [INN], 2-Propenoic acid, 2-cyano-, 2-methylpropyl ester, 2-Propenoic acid,2-cyano-, 2-methylpropyl ester, Bucrilate (INN), Bucrylate (USAN), IBC, Isobutyl 2-cyanacrylat, Bucrilatum [INN-Latin], Bucrilato [INN-Spanish], CCRIS 1694, EINECS 213-958-1, UNII-2HJV1F859Z, Isobutyl2-cyanoacrylate, BUCRILATE [MART.], BUCRILATE [WHO-DD], SCHEMBL168360, isobutyl 2-cyanoprop-2-enoate, orb2814970, CHEMBL2103950, ISOBUTYL CYANOACRYLATE [MI], BAA06955, MFCD00081074, AKOS006275709, NS00023433, D03172, H51207, Isobutyl 2-cyanoacrylate (stabiliZed with HQ), EN300-1440051, Q10859787
Theoretical properties:
molecular_formula: C8H11NO2
molecular_weight: 153.18 g/mol
exact_mass: 153.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: BUCRYLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Isobutyl cyanoacrylate is an isomer of butyl cyanoacrylate. It is used in medical procedures either to close incisions and lacerations without the use of sutures, or as an adjunct to strengthen the suturing. This use is possible because it is a bactericidal liquid monomer which, in the
presence of small amounts of moisture, rapidly polymerizes to form a strong adhesive.
Compound: 5-Benzyloxytryptamine
SMILES: O(c1cc2c([nH]cc2CCN)cc1)Cc3ccccc3
InChIKey: WKPDXBXNJWWWGQ-UHFFFAOYSA-N
Synonyms: 5-Benzyloxytryptamine, 20776-45-8, A83P5GDE4Q, 5-(Benzyloxy)tryptamine, Ba-2810, 2-(5-(phenylmethoxy)-1H-indol-3-yl)ethanamine, 2-[5-(phenylmethoxy)-1H-indol-3-yl]ethanamine, RefChem:531493, 5-BOTM, 244-024-1, 2-(5-Benzyloxy-1H-indol-3-yl)-ethylamine, 2-(5-(Benzyloxy)-1H-indol-3-yl)ethanamine, 1H-Indole-3-ethanamine, 5-(phenylmethoxy)-, 2-(5-phenylmethoxy-1H-indol-3-yl)ethanamine, 2-[5-(Benzyloxy)-1H-indol-3-yl]ethan-1-amine, 2-[5-(benzyloxy)-1H-indol-3-yl]ethanamine, CHEMBL1288652, MFCD00037972, 5-Benzyloxy-3-(2-ethylamino)indole hydrochloride, 5-Benzyloxytriptamine, O-Benzylserotonin, 2-[5-(benzyloxy)-1H-indol-3-yl]ethanamine hydrochloride, 2-[5-(phenylmethoxy)indol-3-yl]ethylamine, 5-BT, EINECS 244-024-1, EINECS 257-626-4, 5-benzyloxy tryptamine, 5-benzyloxy-tryptamine, 2-(5-benzyloxy-1H-indol-3-yl)ethanamine, 5-(Phenylmethoxy)-1H-indole-3-ethanamine, 1H-Indole-3-ethanamine,5-(phenylmethoxy)-, 2-[5-(Benzyloxy)-1H-indol-3-yl]ethylamine, UNII-A83P5GDE4Q, 5-BZT, Oprea1_485666, CBDivE_004615, GTPL265, MLS000762453, 5-Benzyloxy N-methyl serotonin, orb3135403, SCHEMBL2537373, SCHEMBL7463709, NIOSH/NL4050000, SCHEMBL29785061, 5-Benzyloxytryptamine, free base, BDBM82302, 5-(Phenylmethoxy)-1H-indole-3-ethylamine monohydrochloride, DTXSID60942992, HMS2808A18, ALBB-006771, Indole, 3-aminoethyl-5-benzyloxy-, BBL001424, CCG-20533, EX-A15341, NSC 73394, PDSP1_000769, PDSP2_000757, SBB003066, STK500562, AKOS001676606, NCGC00246513-01, AS-47706, PD047944, SMR000437938, 2-(5-benzyloxy-1h-indol-3-yl)ethylamine, CAS_20776-45-8, EU-0045275, NL40500000, NS00060147, ST50308182, B-2100, EN300-370576, F15650, 2-[5-(Benzyloxy)-1H-indol-3-yl]ethylamine #, L000876, Q4639574
Theoretical properties:
molecular_formula: C17H18N2O
molecular_weight: 266.34 g/mol
exact_mass: 266.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 51 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 7.8 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: 5-BENZYLOXYTRYPTAMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Benzyloxytryptamine (5-BT), is a tryptamine derivative which acts as an agonist at the 5-HT1D, 5-HT2 and 5-HT6 serotonin receptors, and an antagonist of TRPM8.
Compound: 5-Methoxy-7,N,N-trimethyltryptamine
SMILES: O(c1cc(c2[nH]cc(c2c1)CCN(C)C)C)C
InChIKey: YGAOMGVUIWNFMD-UHFFFAOYSA-N
Synonyms: 5-Methoxy-7,N,N-trimethyltryptamine, 61018-77-7, 5-Methoxy-N,N,7-trimethyl-1H-indole-3-ethanamine, JC6AF6KXW9, CHEMBL20243, SCHEMBL25029573, SCHEMBL30483771, DTXSID40491731, 2-(5-methoxy-7-methyl-1H-indol-3-yl)-N,N-dimethylethanamine, PDSP1_000024, PDSP2_000024, Q4031621, 1H-Indole-3-ethanamine, 5-methoxy-N,N,7-trimethyl-, 2-(5-Methoxy-7-methyl-1H-indol-3-yl)-N,N-dimethylethan-1-amine
Theoretical properties:
molecular_formula: C14H20N2O
molecular_weight: 232.32 g/mol
exact_mass: 232.157563266 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 28.3 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: 5-Methoxy-7,N,N-trimethyltryptamine (5-MeO-7,N,N-TMT, 5-MeO-7-TMT), also known as 7-Me-5-MeO-DMT, is a tryptamine derivative which acts as a partial agonist at the 5-HT2 serotonin receptors, with an EC50 of 63.9 nM and an efficacy of 66.2% at 5-HT2A (vs 5-HT), and weaker activity at 5-HT2B and 5-HT2C. In animal tests, both 7,N,N-TMT and 5-MeO-7,N,N-TMT produced behavioural responses similar to those of psychedelic drugs such as DMT and 5-MeO-DMT, but compounds with larger 7-position substituents such as 7-ethyl-DMT and 7-bromo-DMT did not produce psychedelic-appropriate responding despite high 5-HT2 receptor binding affinity, suggesting these may be antagonists or weak partial agonists for the 5-HT2 receptors. The related compound 7-MeO-MiPT (cf. 5-MeO-MiPT) was also found to be inactive, suggesting that the 7-position has poor tolerance for bulky groups at this position, at least if agonist activity is desired.
Compound: 65882-39-5
SMILES: N(CCc1c2c(c(ccc2)C)[nH]c1)(C)C
InChIKey: PQSFTUCFMWBITK-UHFFFAOYSA-N
Synonyms: 65882-39-5, N,N,7-Trimethyl-1H-indole-3-ethanamine, DTXSID50216078, RefChem:1090312, DTXCID50138569, 7-Methyl-N,N-dimethyltryptamine, 7,N,N-trimethyltryptamine, F9R59MT42E, 7,N,N-TMT, INDOLE, 3-(2-(DIMETHYLAMINO)ETHYL)-7-METHYL-, 7-Methyl DMT, N,N-dimethyl-2-(7-methyl-1H-indol-3-yl)ethanamine, 7-METHYL-DMT, 7NN-TMT, UNII-F9R59MT42E, CHEMBL20167, orb2814528, SCHEMBL30797711, PD213219, HY-169785, Q4642859, INDOLE 3-(2-(DIMETHYLAMINO)ETHYL)-7-METHYL-, N,N-Dimethyl-2-(7-methyl-1H-indol-3-yl)ethan-1-amine
Theoretical properties:
molecular_formula: C13H18N2
molecular_weight: 202.30 g/mol
exact_mass: 202.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 19 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: Substituted tryptamines, or simply tryptamines, also known as serotonin analogues (i.e., 5-hydroxytryptamine analogues), are organic compounds which may be thought of as being derived from tryptamine itself. The molecular structures of all tryptamines contain an indole ring system, joined to an amino (NH2) group via an ethyl (−CH2–CH2−) sidechain. In substituted tryptamines, the indole ring, sidechain, and/or amino group are modified by substituting another group for one of the hydrogen (H) atoms.
Well-known tryptamines include serotonin, an important neurotransmitter, and melatonin, a hormone involved in regulating the sleep-wake cycle. Tryptamine alkaloids are found in fungi, plants and animals; and sometimes used by humans for the neurological or psychotropic effects of the substance. Prominent examples of tryptamine alkaloids include psilocybin (from "psilocybin mushrooms") and DMT. In South America, dimethyltryptamine is obtained from numerous plant sources, like chacruna, and it is often used in ayahuasca brews. Many synthetic tryptamines have also been made, including the migraine drug sumatriptan, and psychedelic drugs. A 2022 study has found the variety of tryptamines present in wild mushrooms may affect the therapeutic impact.
The tryptamine structure, in particular its indole ring, may be part of the structure of some more complex compounds, for example cyclized tryptamines like LSD, ibogaine, harmaline, mitragynine and yohimbine. A thorough investigation of dozens of tryptamine compounds was published by Alexander Shulgin and Ann Shulgin in 1997 under the title TiHKAL (Tryptamines I Have Known and Loved).
Compound: O-Methylpsilocine
SMILES: O(c1c2c([nH]cc2CCN(C)C)ccc1)C
InChIKey: HFYHBTWTJDAYGW-UHFFFAOYSA-N
Synonyms: O-Methylpsilocine, O-Methylpsilocin, 3965-97-7, 4-Methoxy-N,N-dimethyltryptamine, N,N-Dimethyl-4-methoxytryptamine, X4NBI2F334, DTXSID20475892, 1H-Indole-3-ethanamine, 4-methoxy-N,N-dimethyl-, RefChem:1090567, DTXCID60426702, 4-methoxy DMT, 2-(4-methoxy-1H-indol-3-yl)-N,N-dimethylethanamine, CHEMBL32029, O-Methylpsilocine-d4, [2-(4-methoxy-1H-indol-3-yl)ethyl]dimethylamine, UNII-X4NBI2F334, [2-(4-Methoxy-1H-indol-3-yl)-ethyl]-dimethyl-amine, SCHEMBL19235737, SCHEMBL29758535, HFYHBTWTJDAYGW-UHFFFAOYSA-N, DAA96597, BDBM50130292, PDSP1_000023, PDSP2_000023, PD019779, NS00018412, Q4637164, 2-(4-Methoxy-1H-indol-3-yl)-N,N-dimethylethan-1-amine
Theoretical properties:
molecular_formula: C13H18N2O
molecular_weight: 218.29 g/mol
exact_mass: 218.141913202 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 28.3 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.
Compound: Dinaphthylene dioxide
SMILES: o1c2c3-c4c(oc5c3c(ccc5)cc2)ccc6c4c1ccc6
InChIKey: AMDQVKPUZIXQFC-UHFFFAOYSA-N
Synonyms: Dinaphthylene dioxide, 191-28-6, peri-Xanthenoxanthene, xantheno[2,1,9,8-klmna]xanthene, 12,22-dioxahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3(8),4,6,9,13,15,17(21),18-decaene, NSC-47493, Dinaphthalene dioxide, NSC47493, 6,12-Dioxaanthanthrene, SCHEMBL10028079, SCHEMBL29737512, DTXSID10286772, AMDQVKPUZIXQFC-UHFFFAOYSA-N, 72HE489YM9, MFCD20526674, MSK175124-1000T, SY464984, X0083, F87212, Q5277941, Xantheno[2 pound not1 pound not9 pound not8-klmna]xanthene, Xantheno[2,1,9,8-klmna]xanthene Solution in Toluene, 1000ug/mL
Theoretical properties:
molecular_formula: C20H10O2
molecular_weight: 282.3 g/mol
exact_mass: 282.068079557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 18.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dinaphthylene dioxide, also known as peri-xanthenoxanthene (PXX), is an organic compound used to synthesize 3,9-diphenyl-peri-xanthenoxanthene (Ph-PXX). Ph-PXX, in its soluble form, is used as organic semiconductor for thin-film transistors (TFT).
Compound: 2-OCTYL CYANOACRYLATE
SMILES: O=C(OC(CCCCCC)C)C(C#N)=C
InChIKey: CQVWXNBVRLKXPE-UHFFFAOYSA-N
Synonyms: 2-OCTYL CYANOACRYLATE, 133978-15-1, Dermabond, 2-Propenoic acid, 2-cyano-, 1-methylheptyl ester, Liquid Bandage, 1-Methylheptyl cyanoacrylate, Octan-2-yl 2-cyanoprop-2-enoate, RiteLok CON 895, 2-octylcyanoacrylate, L23GHX71SK, LIQUIBAND, LIQUIVET, OCTYLSEAL, DTXSID30888954, Extension Glue, RefChem:53635, DTXCID901028224, 700-845-1, Octan-2-yl 2-cyanoacrylate, MFCD18072365, 2-Octyl 2-cyanoacrylate, 2'-Octyl 2-cyanoacrylate, UNII-L23GHX71SK, Octan-2-yl2-cyanoacrylate, EC 700-845-1, SCHEMBL24588, Octane-2-yl 2-cyanoacrylate, orb1702361, CHEMBL4297544, IFA97815, 1-methylheptyl 2-cyanoprop-2-enoate, AKOS028111875, DB12040, 2-OCTYL CYANOACRYLATE [WHO-DD], AS-85579, DB-255862, HY-116544, CS-0065848, NS00003229, E80405, Octan-2-yl 2-cyanoacrylate(stabilized with HQ), F851069, Q4596910
Theoretical properties:
molecular_formula: C12H19NO2
molecular_weight: 209.28 g/mol
exact_mass: 209.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 15
topological_polar_surface_area: 50.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: 2-OCTYL CYANOACRYLATE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Cyanoacrylates are a family of strong, fast-acting adhesives with industrial, medical, and household uses that are derived from ethyl cyanoacrylate and related esters. The cyanoacrylate group in the monomer rapidly polymerizes in the presence of water to form long, strong chains.
Specific cyanoacrylates include methyl 2-cyanoacrylate (MCA), ethyl 2-cyanoacrylate (ECA, commonly sold under trade names such as "Super Glue" and "Krazy Glue"), n-butyl cyanoacrylate (n-BCA), octyl cyanoacrylate, and 2-octyl cyanoacrylate (used in medical, veterinary and first aid applications). Cyanoacrylate adhesives are sometimes known generically as instant glue, power glue, or super glue. The abbreviation "CA" is commonly used for industrial grade cyanoacrylate.
Compound: SCHEMBL21410388
SMILES: O=C(O[C@@H]1O[C@H](OC)[C@@H](O)[C@@H]([C@H]1O)O)c2cc(O)c(O)c(c2)O
InChIKey: KGHSLXLLBHRMML-VKISENBKSA-N
Synonyms: SCHEMBL21410388, Q5572322
Theoretical properties:
molecular_formula: C13H16O10
molecular_weight: 332.26 g/mol
exact_mass: 332.07434670 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Eugenin
SMILES: O=c1c2c(oc(c1)C)cc(OC)cc2O
InChIKey: SUTUBQHKZRNZRA-UHFFFAOYSA-N
Synonyms: Eugenin, 5-Hydroxy-7-methoxy-2-methyl-4H-1-benzopyran-4-one, 5-HYDROXY-7-METHOXY-2-METHYLCHROMONE, 5-hydroxy-7-methoxy-2-methylchromen-4-one, 5-Hydroxy-7-methoxy-2-methylchrone, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-methyl-, E8D279U89S, 2-Methyl-5-hydroxy-7-methoxychromone, Chromone, 5-hydroxy-7-methoxy-2-methyl-, CHEBI:67374, DTXSID80197381, 5-Hydroxy-7-methoxy-2-methyl-Chromone, 2-METHYL-7-METHOXY-5-HYDROXYCHROMONE, RefChem:139396, DTXCID90119872, SUTUBQHKZRNZRA-UHFFFAOYSA-N, 480-34-2, 5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one, MFCD03001454, CHEMBL446974, 5-hydroxy-7-methoxy-2-methyl-chromen-4-one, UNII-E8D279U89S, orb1297379, SCHEMBL1860860, SCHEMBL29373728, CS-D0395, BDBM50338662, AKOS022506034, EBC-617755, AS-30953, DA-73247, HY-33351, C20210, AN-970/40920732, F386498, 5-Hydroxy-7-methoxy-2-methyl-4H-chromen-4-one #, Q5408256
Theoretical properties:
molecular_formula: C11H10O4
molecular_weight: 206.19 g/mol
exact_mass: 206.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 119 - 120 °C
Descriptions:
pubchem: Eugenin is a member of the class of chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from Pisonia aculeata. It has a role as a plant metabolite. It is a member of chromones, a member of phenols and an aromatic ether. It is functionally related to a chromone.
chebi: A member of the class of  chromones that is chromone substituted by a hydroxy group at position 5, a methoxy group at position 7 and a methyl group at position 2. It has been isolated from <em>Pisonia aculeata</em>.
chembl: EUGENIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eugenin is a chromone derivative, a phenolic compound found in cloves. It is also present in carrots.
Compound: Eugenitin
SMILES: O=c1c2c(O)c(c(OC)cc2oc(c1)C)C
InChIKey: RGTSAUBIQAKKLC-UHFFFAOYSA-N
Synonyms: Eugenitin, 480-12-6, 5-hydroxy-7-methoxy-2,6-dimethylchromen-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-4H-chromen-4-one, DTXSID30197376, RefChem:1085261, DTXCID40119867, 5-Hydroxy-7-methoxy-2,6-dimethyl-4H-1-Benzopyran-4-one, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-, EUGENITIN(RG), Eugenetin, MLS004257385, AL8464M7FP, orb1944107, CHEMBL3104955, SCHEMBL29403680, CHEBI:67491, HY-W663230, SMR003082516, CS-0746885, D85078, Q5408353, 5-hydroxy-7-methoxy-2,6-dimethyl-4h -1-benzopyran-4-one, Eugenitin, CID3083581, 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2,6-dimethyl-, 480-12-6
Theoretical properties:
molecular_formula: C12H12O4
molecular_weight: 220.22 g/mol
exact_mass: 220.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 162 °C
Descriptions:
pubchem: Eugenitin is a member of chromones. It has a role as a metabolite.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Eugenitin is a chromone derivative, a type of phenolic compound found in cloves. It has also been isolated from the fungal species Cylindrocarpon sp. C.M.I. 127996.
Compound: Trioxirane
SMILES: o1oo1
InChIKey: XQOAKYYZMDCSIA-UHFFFAOYSA-N
Synonyms: Trioxirane, 153851-84-4, DTXSID00583328, RefChem:1100489, DTXCID60534093, Cyclic ozone, Trioxacyclopropane, Ozone, 11CI, SCHEMBL10892, Q3359226
Theoretical properties:
molecular_formula: O3
molecular_weight: 47.998 g/mol
exact_mass: 47.984743858 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 3
topological_polar_surface_area: 39.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: -251 °C
Descriptions:
wikipedia: Cyclic ozone is a theoretically predicted form of ozone.  Like ordinary ozone (O=O+−O−), it would have three oxygen atoms.  It would differ from ordinary ozone in how those three oxygen atoms are arranged.  In ordinary ozone, the atoms are arranged in a bent line; in cyclic ozone, they would form an equilateral triangle.
Some of the properties of cyclic ozone have been predicted theoretically.  It should have more energy than ordinary ozone.
There is evidence that tiny quantities of cyclic ozone exist at the surface of  magnesium oxide crystals in air.  Cyclic ozone has not been made in bulk, although at least one researcher has attempted to do so using lasers. Another possibility to stabilize this form of oxygen is to produce it inside confined spaces, e.g., fullerene.
It has been speculated that, if cyclic ozone could be made in bulk, and if it proved to have good stability properties, it could be added to liquid oxygen to improve the specific impulse of rocket fuel.
Currently, the possibility of cyclic ozone is confirmed within diverse theoretical approaches.
SMILES: O=C(O[C@@]1(C(=O)O)C[C@@H](OC(=O)/C=C/c2cc(O)c(O)cc2)[C@@H](O)[C@@H](C1)O)/C=C/c3cc(O)c(O)cc3
InChIKey: YDDUMTOHNYZQPO-RVXRWRFUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An alkyl caffeate ester obtained by the formal condensation of hydroxy groups at positions 1 and 3 of (<em></em>)-quinic acid with two molecules of <i>trans</i>-caffeic acid.
chembl: CYNARIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Cabazitaxel-[d6]
SMILES: O=C1C2(C(C3(OC(=O)C)C(OC3)CC2OC)C(OC(=O)c4ccccc4)C5(O)CC(C(=C(C1OC)C5(C)C)C)OC(=O)C(O)C(NC(=O)OC(C)(C)C)c6ccccc6)C
InChIKey: BMQGVNUXMIRLCK-UHFFFAOYSA-N
Synonyms: Cabazitaxel-[d6], [4-Acetyloxy-1-hydroxy-15-[2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate, C45H57NO14, MFCD18827611, s3022, SCHEMBL16234431, HMS5081E06, IFC57219, AKOS026750532, LS-15465, NS00040697, [(1S,2S,3R,4S,7R,9S,10S,12R,15S)-4-acetyloxy-1-hydroxy-15-[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]oxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.0^{3,10.0^{4,7]heptadec-13-en-2-yl] benzoate, [4-acetoxy-15-[3-(tert-butoxycarbonylamino)-2-hydroxy-3-phenyl-propanoyl]oxy-1-hydroxy-9,12-dimethoxy-10,14,17,17-tetramethyl-11-oxo-6-oxatetracyclo[11.3.1.03,10.04,7]heptadec-13-en-2-yl] benzoate
Theoretical properties:
molecular_formula: C45H57NO14
molecular_weight: 835.9 g/mol
exact_mass: 835.37790549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 15
heavy_atom_count: 60
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A tetracyclic diterpenoid that is 10-deacetylbaccatin III having <em>O</em>-methyl groups attached at positions 7 and 10 as well as an <em>O</em>-(2<i>R</i>,3<i>S</i>)-3-[(<em>tert</em>-butoxycarbonyl)amino]-2-hydroxy-3-phenylpropanoyl group attached at position 13. Acts as a microtubule inhibitor, binds tubulin and promotes microtubule assembly and simultaneously inhibits disassembly.
SMILES: O=C1C2=C(C(=O)[C@H]3[C@@]1(O3)C/C=C(\C(=O)O)/C)C4OC(C2[C@@H]5[C@H](OC=C6[C@]45C(=O)[C@]7(O[C@H]7C6=O)C/C=C(\C(=O)O)/C)CCCCC)CCCCC
InChIKey: DQBVXDMPCDAQGS-PEFAIKNTSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Costundide
SMILES: O=C1O[C@@H]2C=C(CCC=C(CC[C@H]2C1=C)C)C
InChIKey: HRYLQFBHBWLLLL-UONOGXRCSA-N
Synonyms: Costundide, SCHEMBL17005796, AKOS032962030
Theoretical properties:
molecular_formula: C15H20O2
molecular_weight: 232.32 g/mol
exact_mass: 232.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A germacranolide with anthelminthic, antiparasitic and antiviral activities.
Compound: 6-(2-Aminopropyl)benzofuran
SMILES: o1c2c(ccc(c2)CC(N)C)cc1
InChIKey: FQDAMYLMQQKPRX-UHFFFAOYSA-N
Synonyms: 6-(2-Aminopropyl)benzofuran, 286834-85-3, 6-APB, Benzofury, 285VE60914, J3.334.441D, DTXSID401010105, 6-APB compound, RefChem:103992, DTXCID30837200, 1-(1-benzofuran-6-yl)propan-2-amine, UNII-285VE60914, 1-(benzofuran-6-yl)propan-2-amine, SCHEMBL5987271, SCHEMBL29366170, FQDAMYLMQQKPRX-UHFFFAOYSA-N, LLA83485, 6-(2-Aminopropyl)benzofuran (NIST), PD049051, NS00017328, 6-BENZOFURANETHANAMINE, .ALPHA.-METHYL-, Q2664395
Theoretical properties:
molecular_formula: C11H13NO
molecular_weight: 175.23 g/mol
exact_mass: 175.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 39.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 5-APB, also known as 5-(2-aminopropyl)benzofuran, is an entactogen of the phenethylamine, amphetamine, and benzofuran families. 5-APB and related drugs have sometimes been informally called "Benzofury".
5-APB was first described in the scientific literature in 2000 and emerged as a novel designer drug in 2010.