JAZL/ChemGist-CHON huggingface dataset:
Compound: Casokefamide
SMILES: O=C(N[C@@H](C(=O)N[C@H](C(=O)N)Cc1ccc(O)cc1)C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C)Cc3ccccc3
InChIKey: XDRHVZLDLNGKLM-FLVVDCEDSA-N
Synonyms: Casokefamide, 98815-38-4, Casokefamida, Casokefamidum, beta Casomorphin 4027, B453T1E8MP, DTXSID30243827, RefChem:123911, casomorphin analog 4027, Tyr-Ala-Phe-Ala-Tyr-NH2, DTXCID60166318, tyrosyl-alanyl-phenylalanyl-alanyl-tyrosinamide, Casokefamide [INN], (2S)-2-amino-N-[(2R)-1-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide, L-Tyrosyl-D-alanyl-L-phenylalanyl-D-alanyl-L-tyrosinamide, Casokefamidum [INN-Latin], Casokefamida [INN-Spanish], UNII-B453T1E8MP, orb1987102, SCHEMBL1373200, CHEMBL2106384, AKOS027383018, (S)-2-Amino-N-((R)-1-(((S)-1-(((R)-1-(((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl)amino)-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)amino)-1-oxopropan-2-yl)-3-(4-hydroxyphenyl)propanamide, NS00126574, Q5048995, L-Tyrosinamide,l-tyrosyl-D-alanyl-L-phenylalanyl-D-alanyl-(9ci)
Theoretical properties:
molecular_formula: C33H40N6O7
molecular_weight: 632.7 g/mol
exact_mass: 632.29584764 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 15
heavy_atom_count: 46
topological_polar_surface_area: 226 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CASOKEFAMIDE is a protein listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Casokefamide (INN), also known as β-casomorphin 4027 (β-CM-4027) and [D-Ala2,4,Tyr5]-β-casomorphin-5-amide, is a peripherally-specific, synthetic opioid pentapeptide with the amino acid sequence Tyr-D-Ala-Phe-D-Ala-Tyr-NH2. Derived from the β-casomorphin sequence, it was designed with the intention of improving resistance to digestive enzymes so that it could be used as an antidiarrheal medicine. Unlike other casomorphins, which are generally selective μ-opioid receptor agonists, casokefamide binds to both the μ- and δ-opioid receptors. In a clinical study, casokefamide was found to be effective via the oral route for the treatment of chronic diarrhea, and did not produce any side effects. However, further clinical development was not pursued and it was never marketed.
SMILES: O=C(/C=C/c1cc(OC)c(O)cc1)CC(=O)/C=C/c2ccc(O)cc2
InChIKey: HJTVQHVGMGKONQ-LUZURFALSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A β-diketone that is curcumin in which one of the methoxy groups is replaced by hydrogen. It is found in <em>Curcuma zedoaria</em> and <em>Etlingera elatior</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: SCHEMBL503168
SMILES: O1C(=NC(C1)CN(c2ccccc2)CC)N
InChIKey: PPONHQQJLWPUPH-UHFFFAOYSA-N
Synonyms: SCHEMBL503168, 4-[(N-ethylanilino)methyl]-4,5-dihydrooxazol-2-amine, 4-((Ethyl(phenyl)amino)methyl)-4,5-dihydrooxazol-2-amine, 1822646-60-5
Theoretical properties:
molecular_formula: C12H17N3O
molecular_weight: 219.28 g/mol
exact_mass: 219.137162174 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 16
topological_polar_surface_area: 50.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: Oc1cc(O)cc(c1)CCCCCCC/C=C\CCCCCC
InChIKey: TUGAUFMQYWZJAB-FPLPWBNLSA-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.
SMILES: Oc1cc(O)cc(c1)CCCCCCC/C=C/CCCCCC
InChIKey: TUGAUFMQYWZJAB-BQYQJAHWSA-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: DB-2073
SMILES: Oc1c(c(O)cc(c1)CCC)CCCCCC
InChIKey: VERGPVBZPMTZDY-UHFFFAOYSA-N
Synonyms: DB-2073, DB 2073, E3BW82CH2T, RefChem:919689, 2-n-hexyl-5-n-propylresorcinol, 39341-78-1, 2-hexyl-5-propylbenzene-1,3-diol, Antibiotic DB 2073, 2-Hexyl-5-propyl-1,3-benzenediol, 1,3-Benzenediol, 2-hexyl-5-propyl-, Resorcinol, 2-hexyl-5-propyl-, BRN 1964593, UNII-E3BW82CH2T, 2-hexyl-5-propyl resorcinol, 2-hexyl-5-propyl-resorcinol, CHEMBL496837, orb2813983, SCHEMBL5881393, DTXSID10192566, CHEBI:168034, LMPK15030002, Q5204376
Theoretical properties:
molecular_formula: C15H24O2
molecular_weight: 236.35 g/mol
exact_mass: 236.177630004 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 7
heavy_atom_count: 17
topological_polar_surface_area: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: DB-2073 is an alkylbenzene.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: DB-2073 is an alkylresorcinol antibiotic isolated from the broth culture of Pseudomonas sp B-9004.
Compound: Stachyurin
SMILES: O=C1OC(C(OC(=O)c2cc(O)c(O)c(c2)O)COC(c3c(-c4c1cc(O)c(c4O)O)c(O)c(O)c(O)c3)=O)C5OC(=O)c6c(c(O)c(O)c(c6)O)-c7c(O)c(c(c8C(C5OC(=O)c87)O)O)O
InChIKey: MMQXBTULXAEKQE-UHFFFAOYSA-N
Synonyms: Stachyurin, 81739-27-7, [10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-11-yl] 3,4,5-trihydroxybenzoate, (10-(2,3,4,7,8,9,19-heptahydroxy-12,17-dioxo-13,16-dioxatetracyclo(13.3.1.05,18.06,11)nonadeca-1,3,5(18),6,8,10-hexaen-14-yl)-3,4,5,17,18,19-hexahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-11-yl) 3,4,5-trihydroxybenzoate, RefChem:1099015, UNII-S45A8T6Q4C, orb1740799, SCHEMBL24436455, SCHEMBL29369682, [[heptahydroxy(dioxo)[?]yl]-hexahydroxy-dioxo-[?]yl] 3,4,5-trihydroxybenzoate, C41H28O26, FC178845, Neovescalin, 11-de(6-carboxy-2,3,4-trihydroxyphenyl)-, cyclic 16,18-(4,4',5,5',6,6'-hexahydroxy(1,1-biphenyl)-2,2'-dicarboxylate) 17-(3,4,5-trihydroxybenzoate), (15beta)-, Q5050938
Theoretical properties:
molecular_formula: C41H28O26
molecular_weight: 936.6 g/mol
exact_mass: 936.08688099 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 16
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 4
heavy_atom_count: 67
topological_polar_surface_area: 455 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Casuarinin is an ellagitannin. It is found in the pericarp of pomegranates (Punica granatum). It is also found in Casuarina and Stachyurus species and in Alnus sieboldiana.
It is an isomer of casuarictin. It is a highly active carbonic anhydrase inhibitor.
Compound: Pedunculagin
SMILES: O=C1O[C@H]2[C@@H]3OC(=O)c4c(c(O)c(O)c(c4)O)-c5c(O)c(O)c(cc5C(O[C@H]3C(O)O[C@@H]2COC(c6c(-c7c1cc(O)c(c7O)O)c(O)c(O)c(O)c6)=O)=O)O
InChIKey: IYMHVUYNBVWXKH-ZITZVVOASA-N
Synonyms: Pedunculagin, DTXSID20990656, 7045-42-3, (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone, 1KN18B7Y0X, (1R,2S,19R,22R)-7,8,9,12,13,14,20,28,29,30,33,34,35-tridecahydroxy-3,18,21,24,39-pentaoxaheptacyclo(20.17.0.02,19.05,10.011,16.026,31.032,37)nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaene-4,17,25,38-tetrone, (2R,3S)-6-((2R,3S,4R)-3,7-dihydroxy-2-(4-hydroxyphenyl)chroman-4-yl)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol, RefChem:928699, DTXCID901417752, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-alpha-D-glucopyranose, cyclic 2,3:4,6-bis(4,4',5,5',6,6'-hexahydroxydiphenate)-beta-D-glucopyranose, CHEMBL506204, C10236, CHEBI:7948, SCHEMBL29370050, BDBM50242262, Q7160092, (10aR,12aR,25aR,25bS)-2,3,4,5,6,7,11,17,18,19,20,21,22-Tridecahydroxy-10a,11,12a,13,25a,25b-hexahydrodibenzo[g,i]dibenzo[6',7':8',9'][1,4]dioxecino[2',3':4,5]pyrano[3,2-b][1,5]dioxacycloundecine-9,15,24,27-tetrone
Theoretical properties:
molecular_formula: C34H24O22
molecular_weight: 784.5 g/mol
exact_mass: 784.07592239 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 22
rotatable_bond_count: 0
heavy_atom_count: 56
topological_polar_surface_area: 377 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pedunculagin is a tannin.
chembl: PEDUNCULAGIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pedunculagin is an ellagitannin. It is formed from casuarictin via the loss of a gallate group.
SMILES: O=C(/C=C/c1ccc(O)cc1)CC(=O)/C=C/c2ccc(O)cc2
InChIKey: PREBVFJICNPEKM-YDWXAUTNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A β-diketone that is methane in which two of the hydrogens are substituted by 4-hydroxycinnamoyl groups.
chembl: BISDEMETHOXYCURCUMIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: panicutine
SMILES: O=C1[C@@H]2C(=C)C[C@@]34[C@H]1[C@H]5N(C[C@@]6(C[C@@H](C[C@]5([C@@H]6C(C3)=O)[C@@H]4C2)OC(=O)C)C)C
InChIKey: CKNLFSFBGRRFCB-OETVPYRWSA-N
Synonyms: panicutine, ((1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo(9.6.2.01,8.05,17.09,14.014,18)nonadecan-3-yl) acetate, [(1R,3S,5R,8R,9S,11S,14R,17R,18R)-5,7-dimethyl-12-methylidene-10,16-dioxo-7-azahexacyclo[9.6.2.01,8.05,17.09,14.014,18]nonadecan-3-yl] acetate, RefChem:169880, CHEMBL518069, CHEBI:66726, DTXSID201030337, 78174-97-7, Q7131120
Theoretical properties:
molecular_formula: C23H29NO4
molecular_weight: 383.5 g/mol
exact_mass: 383.20965841 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 28
topological_polar_surface_area: 63.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Panicutine is a natural product found in Aconitum paniculatum and Delphinium denudatum. It has a role as a metabolite.
chebi: A natural product found in <em>Aconitum paniculatum</em> and <em>Delphinium denudatum</em>.
chembl: PANICUTINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Panicudine (6-hydroxy-11-deoxy-13-dehydrohetisane) is a C20-diterpene alkaloid of the hetisine type, first isolated from monkshood.  It has empirical formula C20H25NO3 and a melting point of 249–250 °C.  The structure was determined to be a hetisine type diterpene by noting infrared spectrum absorption bands of 3405 cm−1 (OH), 1718 (C=O), and 1650 (C=C), a proton magnetic resonance spectrum with "secondary hydroxy (4.02 ppm, m, 1H, W1/2 = 10 Hz), exomethylene (4.87 and 4.76 ppm, br.s, 1H each), and tertiary methyl (1.29 ppm, s, 3H) groups and the absence of N-methyl, N-ethyl, and methoxy groups."  Additional ultraviolet spectrum and carbon-13 NMR data, confirmed by high resolution mass spectrometry, completed the determination of the structure.
Panicudine was identified as an active antimicrobial substance in the chloroform extract of Polygonum aviculare, a traditional herbal medicine of the Mediterranean coastal region.  It has also been isolated from the herb Rumex pictus.
Compound: Glemanserin
SMILES: OC(c1ccccc1)C2CCN(CCc3ccccc3)CC2
InChIKey: AXNGJCOYCMDPQG-UHFFFAOYSA-N
Synonyms: Glemanserin, 107703-78-6, MDL 11,939, Mdl-11,939, MDL-11939, 132553-86-7, phenyl-[1-(2-phenylethyl)piperidin-4-yl]methanol, Glemanserina, Glemanserine, Glemanserin [USAN:INN], X96LS7MC5Z, DTXSID4042624, 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)-, GLEMANSERIN [INN], GLEMANSERIN [USAN], phenyl-(1-(2-phenylethyl)piperidin-4-yl)methanol, glemanserinum, RefChem:663072, DTXCID2022624, alpha-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol, Mdl 11939, CHEMBL18972, phenyl[1-(2-phenylethyl)piperidin-4-yl]methanol, (+-)-1-Phenethyl-alpha-phenyl-4-piperidinemethanol, UNII-X96LS7MC5Z, AXNGJCOYCMDPQG-UHFFFAOYSA-N, Glemanserin (USAN/INN), Glemanserin, MDL11939, phenyl-[1-(2-phenylethyl)-4-piperidyl]methanol, GTPL186, SCHEMBL120012, orb1704378, CHEBI:91790, HMS3266L14, HMS3411B04, HMS3675B04, 4-Piperidinemethanol, alpha-phenyl-1-(2-phenylethyl)-, (+-)-, HEA70378, BDBM50004327, MDL11,939, MFCD00864701, PDSP1_001574, PDSP2_001558, AKOS024458672, MS-24232, DB-115176, HY-101250, CS-0021037, (1-Phenethyl-piperidin-4-yl)-phenyl-methanol, D04320, G78296, |_-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol, |A-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol, 4-Piperidinemethanol,a-phenyl-1-(2-phenylethyl)-, L002081, SR-01000597432, Q5567525, SR-01000597432-1, BRD-A62057054-001-01-5, BRD-A62057054-001-03-1, alpha-phenyl-[1-(2-phenylethyl )]-4-piperidinemethanol, alpha-phenyl-[1-(2-phenylethyl)]-4-piperidinemethanol, (+/-)-1-PHENETHYL-.ALPHA.-PHENYL-4-PIPERIDINEMETHANOL, 4-PIPERIDINEMETHANOL, .ALPHA.-PHENYL-1-(2-PHENYLETHYL)-, (+/-)-, a-Phenyl-1-(2-phenylethyl)-4-piperidinemethanol; Glemanserin; MDL 11939;
Theoretical properties:
molecular_formula: C20H25NO
molecular_weight: 295.4 g/mol
exact_mass: 295.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phenyl-[1-(2-phenylethyl)-4-piperidinyl]methanol is a primary amine.
chembl: GLEMANSERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Glemanserin (INNTooltip International Nonproprietary Name; developmental code MDL-11,939) is a drug which acts as a potent and selective 5-HT2A receptor antagonist . The first truly selective 5-HT2A ligand to be discovered, glemanserin resulted in the development of the widely used and even more potent and selective 5-HT2A receptor antagonist volinanserin (MDL-100,907), which is a fluorinated analogue. Though it was largely superseded in scientific research by volinanserin, glemanserin was investigated clinically for the treatment of generalized anxiety disorder and reached phase 3 trials for this use. However, it was ultimately found to be ineffective and was not marketed. The drug was also investigated for treatment of cardiac arrhythmias, but was not marketed for this use either.
Compound: Tropanserin
SMILES: O=C(O[C@@H]1C[C@H]2N(C)[C@@H](C1)CC2)c3cc(cc(c3)C)C
InChIKey: HDDNYFLPWFSBLN-ZSHCYNCHSA-N
Synonyms: Tropanserin, 85181-40-4, Tropanserine, Tropanserina, Tropyl 3,5-dimethylbenzoate, Tropanserinum, tropanyl 3,5-dimethylbenzoate, TROPANYL-3,5-DIMETHYLBENZOATE, Benzoic acid,3,5-dimethyl-, (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, 04B48I6VHR, DTXSID0042618, [(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate, MDL-72422, Benzoic acid, 3,5-dimethyl-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-, Tropanserine [French], Tropanserinum [Latin], Tropanserina [Spanish], Tropanserin [INN:BAN], (3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl 3,5-dimethylbenzoate, MDL 72422, UNII-04B48I6VHR, NCGC00024703-02, Tocris-0641, MDL72422;MDL-72422;MDL 72422, endo-8-Methyl-8-azabicyclo(3.2.1)oct-3-yl 3,5-dimethylbenzoate, TROPANSERIN [INN], orb1941152, CHEMBL1476871, CHEMBL1742402, DTXCID8022618, SCHEMBL29385911, CHEBI:64142, rel-(1R,3r,5S)-8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dimethylbenzoate, GLXC-06992, Tox21_110918, (1R,5S)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 3,5-DIMETHYLBENZOATE, NCGC00024703-01, NCGC00186620-01, AS-88208, DA-78655, CAS-85181-40-4, HY-101050, CS-0020763, NS00121858, H37119, Q7845609, (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl 3,5-dimethylbenzoate, (1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl3,5-dimethylbenzoate, [(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl] 3,5-dimethylbenzoate, BENZOIC ACID, 3,5-DIMETHYL-, (3-ENDO)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER
Theoretical properties:
molecular_formula: C17H23NO2
molecular_weight: 273.37 g/mol
exact_mass: 273.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Tropanyl 3,5-dimethylbenzoate is a tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group. It has a role as a serotonergic antagonist. It is a benzoate ester and a tropane alkaloid. It is functionally related to a tropine.
chebi: A tropane alkaloid that consists of tropine in which the hydrogen of the hydroxy function is substituted by a 3,5-dimethylbenzoyl group.
chembl: TROPANSERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Tropanserin (INN; MDL-72,422) is a drug which acts as a potent and selective 5-HT3 receptor antagonist. It was investigated in clinical trials for the treatment of migraine in the 1980s but was never marketed.
SMILES: O=C(Nc1c(cccc1)CC[C@H]2N(CCCC2)C)/C=C/c3ccccc3
InChIKey: UXIPFQUBOVWAQW-UEBLJOKOSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: IFERANSERIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
Compound: 2,4-Bis(4-hydroxybenzyl)phenol
SMILES: Oc1c(cc(Cc2ccc(O)cc2)cc1)Cc3ccc(O)cc3
InChIKey: YQOVRUAPWCGSLC-UHFFFAOYSA-N
Synonyms: 2,4-Bis(4-hydroxybenzyl)phenol, 34826-64-7, Bis(hobz)phenol, 2,4-bis[(4-hydroxyphenyl)methyl]phenol, JZ8542V589, Phenol, 2,4-bis((4-hydroxyphenyl)methyl)-, DTXSID70188364, 2,4-BIS((4-HYDROXYPHENYL)METHYL)PHENOL, RefChem:908719, DTXCID00110855, 2,4-Bis(4'-hydroxybenzyl)phenol, 2,4-Bis(4-hydroxybenzyl) phenol, Compound NP-023297, SCHEMBL8349574, CHEMBL3286745, UNII-JZ8542V589, 2,4-bis(4'-hydroxy-benzyl)-phenol, AKOS040735031, Q4596774, 4,4'-[(4-Hydroxy-1,3-phenylene)bis(methylene)]diphenol, 2,4-XYLENOL, .ALPHA.,.ALPHA.'-BIS(P-HYDROXYPHENYL)-
Theoretical properties:
molecular_formula: C20H18O3
molecular_weight: 306.4 g/mol
exact_mass: 306.125594432 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 60.7 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: 2,4-Bis(4-hydroxybenzyl)phenol is a phenolic compound produced by the saprophytic orchid Gastrodia elata and by the myco-heterotroph orchid Galeola faberi.
Compound: 5-Methylcytidine
SMILES: O=c1nc(N)c(C)cn1[C@@H]2O[C@H](CO)[C@H]([C@H]2O)O
InChIKey: ZAYHVCMSTBRABG-JXOAFFINSA-N
Synonyms: 5-Methylcytidine, 2140-61-6, 5-methyl-cytidine, TL9PB228DC, CHEBI:20607, DTXSID401016977, NSC-363933, 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,2-dihydropyrimidin-2-one, 4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl)-5-methyl-1,2-dihydropyrimidin-2-one, RefChem:913534, DTXCID501475162, 218-390-8, Cytidine, 5-methyl-, MFCD00006548, 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidin-2-one, 4-amino-1-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-5-methylpyrimidin-2(1H)-one, M02111, 5-Methyl-D-cytidine, 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-5-methyl-pyrimidin-2-one, 5-methyl cytidine, 4-Amino-5-methyl-1-ss-D-ribofuranosylpyrimidin-2(1H)-one; 5-Methylcytidine; Cytarabine Imp. G (EP), NSC 363933, UNII-TL9PB228DC, SCHEMBL41572, 5-Methylcytidine, >=99%, CHEMBL72086, orb1301401, SCHEMBL5888462, Adenosine receptor agonist, 13, BDBM200216, EINECS 218-390-8, MSK158246, s6138, AKOS015841917, AKOS015896918, DS-8104, EBC-616013, NM03720, AC-32357, PD018047, SY074158, CYTARABINE IMPURITY I [EP IMPURITY], HY-113135, CS-0061684, M1931, NS00049274, C74035, Q238546, W-201877, BRD-K65963527-001-01-8, 4-AMINO-1-.BETA.-D-ARABINOFURANOSYL-5-METHYLPYRIMIDIN-2(1H)-ONE
Theoretical properties:
molecular_formula: C10H15N3O5
molecular_weight: 257.24 g/mol
exact_mass: 257.10117059 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 18
topological_polar_surface_area: 129 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 213 °C
Descriptions:
pubchem: 5-methylcytidine is a methylcytidine.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Methylcytidine is a modified nucleoside derived from 5-methylcytosine.  It is found in ribonucleic acids of animal, plant, and bacterial origin.
Compound: MENABITAN
SMILES: O=C(Oc1c2c(OC(C)(C)C3=C2CN(CC#C)CC3)cc(c1)C(C(CCCCC)C)C)C(CCN4C(CCCC4)C)C
InChIKey: ZWLPJYVIMWAEDC-UHFFFAOYSA-N
Synonyms: MENABITAN, 83784-21-8, Menabitan [INN], UNII-967H1G7V3P, 967H1G7V3P, [5,5-dimethyl-8-(3-methyloctan-2-yl)-2-prop-2-ynyl-3,4-dihydro-1H-chromeno[4,3-c]pyridin-10-yl] 2-methyl-4-(2-methylpiperidin-1-yl)butanoate, Menabitane, orb2564326, CHEMBL2110875, SCHEMBL11718289, DTXSID701003840, HY-160991, CS-1096714, Q6816337, (+/-)-8-(1,2-DIMETHYLHEPTYL)-1,3,4,5-TETRAHYDRO-5,5-DIMETHYL-2-(2-PROPYNYL)-2H-(1)BENZOPYRANO(4,3-C)PYRIDIN-10-YL .ALPHA.,2-DIMETHYL-1-PIPERIDINEBUTYRATE, 1-PIPERIDINEBUTANOIC ACID, .ALPHA.,2-DIMETHYL-, 8-(1,2-DIMETHYLHEPTYL)-1,3,4,5-TETRAHYDRO-5,5-DIMETHYL-2-(2-PROPYNYL)-2H-(1)BENZOPYRANO(4,3-C)PYRIDIN-10-YL ESTER, (+/-)-, 5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-yl 2-methyl-4-(2-methylpiperidin-1-yl)butanoate
Theoretical properties:
molecular_formula: C37H56N2O3
molecular_weight: 576.9 g/mol
exact_mass: 576.42909365 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 13
heavy_atom_count: 42
topological_polar_surface_area: 42 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MENABITAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Menabitan (INN: SP-204) is a synthetic drug which acts as a potent cannabinoid receptor agonist. It is closely related to natural cannabinoids of the tetrahydrocannabinol (THC) group, differing mainly by its longer and branched side chain, and the replacement of the 9-position carbon with a  nitrogen. It is a structural analog of nabitan and dimethylheptylpyran. It was studied as an analgesic in the 1970s and was found to possess analgesic effects in both humans and animals but was never marketed.
Due to its structural similarity to the Schedule I/III drug THC, it can be treated as a Schedule I drug within the United States legal system under the Federal Analogue Act.