JAZL/ChemGist-CHON huggingface dataset:
Compound: ORG-26576
SMILES: O=C1N2[C@H](COc3c1cccn3)CCC2
InChIKey: FIKUEZUFASUKAH-QMMMGPOBSA-N
Synonyms: ORG-26576, 1026791-61-6, 0H1IDR8Z4F, Org 26576, DTXSID001336129, MK-8777, RefChem:928272, DTXCID501766254, 100044-96-0, (3S)-3,4-Propano-2,3-dihydropyrido[3,2-f][1,4]oxazepine-5(4H)-one, (7S)-9-Oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-2-one, UNII-0H1IDR8Z4F, 5H,7H-Pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one, 8,9,9a,10-tetrahydro-, (9aS)-;5H,7H-Pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one, 8,9,9a,10-tetrahydro-, (9aS)-, orb402077, orb1307926, CHEMBL4303417, SCHEMBL22823941, Org-26576?, GLXC-10823, MFCD30738001, AKOS040742345, CS-6250, DA-76458, MS-23106, HY-101216, BRD-K40002998-001-01-5, Q27236771, (7S)-9-oxa-3,11-diazatricyclo[8.4.0.0?,?]tetradeca-1(10),11,13-trien-2-one, [9as]-8,9,9a,10-tetrahydro-5h,7h-pyrido[3,2-f]pyrrolo[2,1-c][1,4]oxazepin-5-one, 5H,7H-PYRIDO(3,2-F)PYRROLO(2,1-C)(1,4)OXAZEPIN-5-ONE, 8,9,9A,10-TETRAHYDRO-, (9AS)-
Theoretical properties:
molecular_formula: C11H12N2O2
molecular_weight: 204.22 g/mol
exact_mass: 204.089877630 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 15
topological_polar_surface_area: 42.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ORG-26576 is an ampakine originally developed by Cortex Pharmaceuticals and then licensed to Organon International for development. In animal studies it has been shown to effectively potentiate AMPA receptor function, leading to increased BDNF release and enhanced neuronal differentiation and survival, as well as producing nootropic effects in standardised assays. Development as an antidepressant has been halted due to a failed Phase II trial for major depressive disorder.
Compound: Eupalin
SMILES: O=c1c(O[C@@H]2O[C@H]([C@H](O)[C@H]([C@H]2O)O)C)c(oc3c1c(O)c(OC)c(OC)c3)-c4ccc(O)cc4
InChIKey: CXVSHWFUBVZVSW-YPNBZCAISA-N
Synonyms: Eupalin, T9YV6RMN56, 29617-75-2, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)-4H-chromen-4-one, 3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 3-((6-deoxy-alpha-L-mannopyranosyl)oxy)-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-6,7-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 3-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-5-HYDROXY-2-(4-HYDROXYPHENYL)-6,7-DIMETHOXY-, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, NSC-134057, 3-[(6-Deoxy-alpha-L-mannopyranosyl)oxy]-5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4H-1-benzopyran-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-((2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-3-[(2S,3S,5R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, RefChem:139431, UNII-T9YV6RMN56, CHEMBL483203, DTXSID70952087, 5-Hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxy-4-oxo-4H-1-benzopyran-3-yl 6-deoxy-alpha-L-mannopyranoside
Theoretical properties:
molecular_formula: C23H24O11
molecular_weight: 476.4 g/mol
exact_mass: 476.13186158 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 5
heavy_atom_count: 34
topological_polar_surface_area: 164 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Eupalin is a flavonol. It is the eupalitin 3-O-rhamnoside. It can be isolated from Eupatorium ligustrinum.
Compound: Tilmicosin, 85%
SMILES: O=C1C=CC(=C[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CCN2C[C@H](C[C@H](C2)C)C)O[C@@H]3O[C@@H]([C@@H](O)[C@@H]([C@H]3O)N(C)C)C)C)O)CC)CO[C@@H]4O[C@@H]([C@@H](O)[C@H]([C@H]4OC)OC)C)C
InChIKey: JTSDBFGMPLKDCD-ARFDTMHISA-N
Synonyms: Tilmicosin, 85%
Theoretical properties:
molecular_formula: C46H80N2O13
molecular_weight: 869.1 g/mol
exact_mass: 868.56604061 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 12
heavy_atom_count: 61
topological_polar_surface_area: 186 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic with formula C<small><sub>46</sub></small>H<small><sub>80</sub></small>N<small><sub>2</sub></small>O<small><sub>13</sub></small>. It is used for the treatment of respiratory disease in cattle at high risk of developing bovine respiratory disease associated with <em>Mannheimia haemolytica</em>.
wikipedia: Eravacycline (TP-434, Xerava) is a synthetic halogenated tetracycline class antibiotic by Tetraphase Pharmaceuticals. It is closely related to tigecycline. It has a broad spectrum of activity including many multi-drug resistant strains of bacteria. Phase III studies in complicated intra-abdominal infections (cIAI) and complicated urinary tract infections (cUTI) were recently completed with mixed results. Eravacycline was granted fast track designation by the FDA and is currently available in USA.
Compound: PHENYL ACETATE
SMILES: O=C(Oc1ccccc1)C
InChIKey: IPBVNPXQWQGGJP-UHFFFAOYSA-N
Synonyms: PHENYL ACETATE, 122-79-2, Acetic acid, phenyl ester, Phenol acetate, Acetylphenol, Acetyl phenol, Acetoxybenzene, Acetic acid,phenyl ester, Fenylester kyseliny octove, (Acetyloxy)benzene, NSC-27795, 355G9R500Y, CHEBI:8082, DTXSID3051626, FEMA NO. 3958, RefChem:6122, DTXCID4030178, 204-575-0, Acetic acid phenyl ester, Acetates, Acetic acid-phenyl ester, Fenylester kyseliny octove [Czech], Phenyl ester of acetic acid, Acetic Acid Phenyl Ester; Phenyl Acetate, HSDB 2667, EINECS 204-575-0, NSC 27795, BRN 0636458, AI3-01972, UNII-355G9R500Y, PhOAc, MFCD00008699, phenoxy ethan-1-one, Phenyl Acetate-d5;, Acetic acid phenylester, Phenyl acetate, 99%, Phenyl acetate (Standard), bmse000481, bmse010117, WLN: 1VOR, EC 204-575-0, PHENYL ACETATE [MI], SCHEMBL35500, 4-06-00-00613 (Beilstein Handbook Reference), PHENYL ACETATE [FHFI], PHENYL ACETATE [HSDB], SCHEMBL128884, SCHEMBL129259, SCHEMBL131380, SCHEMBL696958, CHEMBL289559, orb1310416, SCHEMBL5485453, SCHEMBL7408884, ACETIC ACID, PHENYLESTER, FEMA 3958, Phenyl acetate, analytical standard, NSC27795, MFCD03792523, SBB058747, STK022563, AKOS002710242, EBC-616011, HY-128733R, PS-5400, FP166555, NCI60_002262, DB-243011, HY-128733, A0043, CS-0102517, NS00002694, ST51037884, C00548, D88203, Q419645, InChI=1/C8H8O2/c1-7(9)10-8-5-3-2-4-6-8/h2-6H,1H, QY9
Theoretical properties:
molecular_formula: C8H8O2
molecular_weight: 136.15 g/mol
exact_mass: 136.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 10
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS, MOBILE LIQUID
color: COLORLESS, MOBILE LIQUID
odor: PHENOLIC ODOR
boiling_point: 196 °C
melting_point: -30 °C
density: 1.073 @ 20 °C/4 °C
solubility: PRACTICALLY INSOL IN WATER; SOL IN GLACIAL ACETIC ACID; MISCIBLE WITH ALCOHOL, CHLOROFORM, ETHER
flash_point: 176 °F (NFPA, 2010)
Descriptions:
pubchem: Phenyl acetate is an acetate ester obtained by the formal condensation of phenol with acetic acid. It is a member of phenyl acetates and a member of benzenes. It is functionally related to a phenol.
chebi: An  acetate ester obtained by the formal condensation of phenol with acetic acid.
wikipedia: Phenyl acetate is an organic compound with the chemical formula CH3COOC6H5. It is a colorless liquid with a sweet odor. It is the ester of phenol and acetic acid. It can be produced by reacting phenol with acetic anhydride or acetyl chloride.
Compound: 2-METHYLTETRAHYDROFURAN-3-ONE
SMILES: O=C1C(OCC1)C
InChIKey: FCWYQRVIQDNGBI-UHFFFAOYSA-N
Synonyms: 2-METHYLTETRAHYDROFURAN-3-ONE, 3188-00-9, 3(2H)-Furanone, dihydro-2-methyl-, Dihydro-2-methyl-3(2H)-furanone, Dihydro-2-methyl-3-furanone, 2-Methyl-3-oxotetrahydrofuran, FEMA No. 3373, 2-Methyl-3-ketotetrahydrofuran, 2-Methyl-2H-furan-3-one, DTXSID9047677, I3703CL967, DTXCID7027677, RefChem:88395, 221-685-4, 2-Methyloxolan-3-one, 2-Methyltetrahydro-3-furanone, 2-Methyl tetrahydro-3-furanone, Tetrahydro-2-methylfuran-3-one, 2-Methyl-4,5-dihydro-3(2H)-furanone, 2-Methyldihydrofuran-3(2H)-one, MFCD00010423, 2-methyl-3-tetrahydrofuranone, coffee furanone, BRN 1341334, EINECS 221-685-4, UNII-I3703CL967, 4,5-dihydro-2-methylfuran-3(2H)-one, 2-methyldihydrofuran-3-one, 5-17-09-00023 (Beilstein Handbook Reference), SCHEMBL183398, orb1299266, SCHEMBL7681278, 2-Methyl-3-oxo-tetrahydrofuran, Tetrahydro-2-methyl-3-furanone, CHEMBL3188615, FCWYQRVIQDNGBI-UHFFFAOYSA-, FEMA 3373, 2-Methyl-3(2H)-dihydrofuranone, CHEBI:173339, Dihyro-2-methyl-3(2H)-furanone, 2-Methyldihydro-3(2H)-furanone #, Tox21_302600, 2-Methyl-4,5-dihydro-furan-3-one, s6274, 2-Methyl-dihydro-(2H)-furan-3-one, 2-Methyltetrahydro-3-furanone, 98%, AKOS015842741, AC-8268, CS-W011324, EBC-151066, HY-W010608, NCGC00256784-01, PD124016, SY001818, CAS-3188-00-9, DB-003305, 2-Methyltetrahydrofuran-3-one, >=97%, FG, M1055, NS00022044, (+/-)-2-METHYLTETRAHYDROFURAN-3-ONE, 2-METHYLTETRAHYDROFURAN-3-ONE [FHFI], EN300-114906, O10840, 2-METHYLTETRAHYDROFURAN-3-ONE, (+/-)-, 2-Methyltetrahydrofuran-3-one, natural, 97%, FG, F078759, Q3885889, Z1255390591, InChI=1/C5H8O2/c1-4-5(6)2-3-7-4/h4H,2-3H2,1H3
Theoretical properties:
molecular_formula: C5H8O2
molecular_weight: 100.12 g/mol
exact_mass: 100.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 7
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 138.00 to 139.00 °C. @ 760.00 mm Hg
density: 1.180-1.185
solubility: slightly
Descriptions:
pubchem: Dihydro-2-methyl-3(2H)-furanone is a member of oxolanes.
wikipedia: Coffee furanone (2-methyltetrahydrofuran-3-one) is a pleasant smelling liquid furan derivative which is a volatile constituent of the aroma complex of roasted coffee. Coffee furanone is less odorous than furfuryl mercaptan, which with an odor threshold of 0.005 ppb was the first high impact aroma chemical, but has a very pleasant sweet caramel character, with some nuttiness.
Compound: 7-methylguanosine
SMILES: O=c1nc([nH]c2c1n(c[n+]2[C@@H]3O[C@H](CO)[C@H]([C@H]3O)O)C)N
InChIKey: OGHAROSJZRTIOK-KQYNXXCUSA-O
Synonyms: 7-methylguanosine, N7-Methylguanosine, 20244-86-4, CHEBI:20794, DTXSID30942368, 1H-Purinium, 2-amino-6,9-dihydro-7-methyl-6-oxo-9-beta-D-ribofuranosyl-, 2-amino-9-((2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-7-methyl-purin-9-ium-6-olate, RefChem:106379, DTXCID401767235, 5290OM2I6G, 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one, MG7, N7-methyl-guanosine, 2-Amino-6,9-dihydro-7-methyl-6-oxo-9-beta-D-ribofuranosyl-1H-purinium, M7G, N(7)-methylguanosine, 7-Methyl-7-hydroguanosine, SCHEMBL40998, orb1299924, CHEMBL1234293, MG7, N7-Methylguanosine, M7G, C11H16N5O5+, DB03493, NM08037, PD059732, DB-208041, NS00015027, C20674, Q4642879, 2-amino-6,9-dihydro-7-methyl-6-oxo-9-beta-delta-ribofuranosyl-1H-Purinium, 2-amino-9-(beta-D-ribofuranosyl)-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium, 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-3H-purin-9-ium-6-one, 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-7-methyl-6-oxo-6,9-dihydro-1H-purin-7-ium
Theoretical properties:
molecular_formula: C11H16N5O5+
molecular_weight: 298.28 g/mol
exact_mass: 298.11514363 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 5
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 146 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 155 °C
Descriptions:
pubchem: 7-methylguanosine is a positively charged methylguanosine in which a single methyl substituent is located at position 7. It has a role as a metabolite. It is a methylguanosine and an organic cation.
chebi: A positively charged methylguanosine in which a single methyl substituent is located at position 7.
wikipedia: 7-Methylguanosine (m7G) is a modified purine nucleoside.  It is a methylated version of guanosine and when found in human urine, it may be a biomarker of some types of cancer. In the RNAs, 7-methylguanosine have been used to study and examine the reaction evolving methylguanosine.  It also participates in the formation of 5'-cap that stabilizes mRNA and prevents its degradation by 5' exonucleases.
Compound: Rhodionin
SMILES: O=c1c(O)c(oc2c1c(O)cc(c2O)O[C@@H]3O[C@H]([C@H](O)[C@H]([C@H]3O)O)C)-c4ccc(O)cc4
InChIKey: CIAXXTSXVCLEJK-JOEVVYSCSA-N
Synonyms: Rhodionin, 85571-15-9, Herbacetin 7-o-alpha-L-rhamnopyranoside, 889FQ29409, 4H-1-Benzopyran-4-one, 7-((6-deoxy-alpha-L-mannopyranosyl)oxy)-3,5,8-trihydroxy-2-(4-hydroxyphenyl)-, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, RefChem:882999, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-((3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxychromen-4-one, 3,5,8-Trihydroxy-2-(4-hydroxyphenyl)-7-(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, MFCD13195580, Herbacetin 7-O-a-rhamnopyranoside, UNII-889FQ29409, orb1297616, Herbacetin 7-O-rhamnopyranoside, CHEMBL4097344, HY-N0241, AKOS030530360, EBC-616721, OR74552, 3,5,8-trihydroxy-2-(4-hydroxyphenyl)-7-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H-chromen-4-one, AC-34095, DA-57429, MS-28116, CS-0008273, RhodioninHerbacetin 7-O-alpha-rhamnopyranoside, HERBACETIN 7-O-.ALPHA.-L-RHAMNOPYRANOSIDE, 4H-1-BENZOPYRAN-4-ONE, 7-((6-DEOXY-.ALPHA.-L-MANNOPYRANOSYL)OXY)-3,5,8-TRIHYDROXY-2-(4-HYDROXYPHENYL)-
Theoretical properties:
molecular_formula: C21H20O11
molecular_weight: 448.4 g/mol
exact_mass: 448.10056145 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 3
heavy_atom_count: 32
topological_polar_surface_area: 186 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Rhodionin is a herbacetin rhamnoside found in Rhodiola species.
Compound: Tetrahydrofuran-3-ol
SMILES: O1CC(O)CC1
InChIKey: XDPCNPCKDGQBAN-UHFFFAOYSA-N
Synonyms: Tetrahydrofuran-3-ol, 3-Furanol, tetrahydro-, Tetrahydro-3-furanol, 3-Hydroxyoxolane, EINECS 207-219-2, NSC 71875, BRN 0102545, AI3-28120, DTXSID20868947, 5-17-03-00064 (Beilstein Handbook Reference), 3Hydroxyoxolane, Tetrahydrofuran3ol, 3Furanol, tetrahydro, 3hydroxytetrahydrofuran, RefChem:502115, DTXCID10817000, 207-219-2, 3-HYDROXYTETRAHYDROFURAN, 453-20-3, oxolan-3-ol, Tetrahydro-furan-3-ol, 84976-47-6, MFCD00005374, 2-Furanyl,tetrahydro-3-hydroxy-, (R)- (9CI), NSC-71875, (S) 3-Hydroxytetrahydrofuran, S-3-Hydroxytetrahydrofuran, 3-tetrahydrofuranol, NSC71875, tetrahydrofuran-4-ol, 3-hydroxytetrahydofuran, 3-hydroxytetrahydrofurane, 3-hydroxy tetrahydrofuran, 3-hydroxy-tetrahydrofuran, 3-hydroxy tetrahydrofurane, 3-hydroxy-tetrahydrofurane, racemic tetrahydrofuran-3-ol, Tetrahydrofuran, 3-hydroxy-, SCHEMBL37819, SCHEMBL37820, rac-3-hydroxy-tetrahydrofuran, 4MA8Z6Y28L, SCHEMBL1564804, SCHEMBL3148979, SCHEMBL3368161, SCHEMBL3369545, SCHEMBL8565847, (3RS)-3-Hydroxytetrahydrofuran, CHEMBL2287517, (+/-)-3-hydroxytetrahydrofuran, CS-M0786, 3-Hydroxytetrahydrofuran, (+/-)-, AKOS009157141, PB17096, PB24525, PB25950, SB10387, SY003288, DB-012663, DB-012671, DB-031092, H1331, NS00001466, NS00076945, ST45028961, EN300-70362, 3-Hydroxytetrahydrofuran, ReagentPlus(R), 98%, F005327, Q4634149, 3-Hydroxytetrahydrofuran, Vetec(TM) reagent grade, 98%, F0001-1228, Z1124541349
Theoretical properties:
molecular_formula: C4H8O2
molecular_weight: 88.11 g/mol
exact_mass: 88.052429494 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 3-Hydroxytetrahydrofuran (3-OH THF) is a colorless liquid with a normal boiling point of 179 °C and boiling at 88−89 °C at 17 mmHg, with density (1.087 g/cm3 at 19 °C). 3-OH THF is a useful pharmaceutical intermediate.  The enantiopure (absolute configuration S) version of this compound is an intermediate to launched retroviral drugs.
SMILES: O=C1/C(=C/O)/C2(O)C(O)(C)C(C1(C3C(CC(CC23)(O)C)C)C)C(CC)C
InChIKey: FHJXKTOXQHRDTL-UVTDQMKNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A carbotricyclic compound that is tricyclo[6.2.2.0<small><sup>2,7</small></sup>]dodecan-9-one which is substituted by hydroxy groups at positions 1, 4, and 11; by methyl groups at positions 4, 6, 8, and 11; by a hydroxymethylene group at position 10; and by a (2<i>R</i>)-butan-2-yl group at position 12 (the 1<i>S</i>,2<i>S</i>,4<i>R</i>,6<i>R</i>,7<i>S</i>,8<i>R</i>,10<i>Z</i>,11<i>S</i>,12<i>R</i> stereoisomer). A phytotoxin produced by <em>Pleospora betae</em>, the causal fungus of leaf spot disease on sugar beet.
SMILES: O=C(O)[C@H]1O[C@@H](Oc2cc(O)cc(c2)/C=C/c3ccc(O)cc3)[C@H](O)[C@H]([C@@H]1O)O
InChIKey: QWSAYEBSTMCFKY-OTPOQTMVSA-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: CHEMBL433084
SMILES: O(c1c2c3c([nH]cc3CC(C2)N(CCC)CCC)cc1)C
InChIKey: BMZWFSGTPJUKJR-UHFFFAOYSA-N
Synonyms: CHEMBL433084, SCHEMBL6890172, BDBM50227629, PD128806, L004326, Q4874069, 6-methoxy-N,N-dipropyl-1,3,4,5-tetrahydrobenzo[cd]indol-4-amine, 98770-53-7
Theoretical properties:
molecular_formula: C18H26N2O
molecular_weight: 286.4 g/mol
exact_mass: 286.204513457 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 6
heavy_atom_count: 21
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: Ammiol
SMILES: O=c1c2c(oc(c1)CO)c(OC)c3occc3c2OC
InChIKey: XSKZZVYURGCOGM-UHFFFAOYSA-N
Synonyms: Ammiol, 6R2E7CX8FG, UNII-6R2E7CX8FG, 5H-Furo(3,2-g)(1)benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-, DTXSID10216918, 5H-Furo[3,2-g][1]benzopyran-5-one, 7-(hydroxymethyl)-4,9-dimethoxy-, RefChem:27591, DTXCID40139409, 668-10-0, 7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo(3,2-g)(1)benzopyran-5-one, 7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g][1]benzopyran-5-one, SCHEMBL10885786, XSKZZVYURGCOGM-UHFFFAOYSA-N, Q4747251, 7-(Hydroxymethyl)-4,9-dimethoxy-5H-furo[3,2-g]chromen-5-one #
Theoretical properties:
molecular_formula: C14H12O6
molecular_weight: 276.24 g/mol
exact_mass: 276.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 20
topological_polar_surface_area: 78.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Ammiol is a furanochromone that can be found in Pimpinella monoica.
Compound: CR665
SMILES: O=C(N[C@@H](C(=O)N[C@@H](C(=O)NCc1ccncc1)CCCNC(=N)N)CCCC)[C@H](NC(=O)[C@H](N)Cc2ccccc2)Cc3ccccc3
InChIKey: DBOGGOVKHSCMNB-OMRVPHBLSA-N
Synonyms: CR665, CR-665, 228546-92-7, 3BX9UG06GG, FE-200665, DTXSID30177395, RefChem:128368, DTXCID3099886, (2R)-2-((2R)-2-((2R)-2-amino-3-phenylpropanamido)-3-phenylpropanamido)-N-((1R)-4-carbamimidamido-1-(((pyridin-4-yl)methyl)carbamoyl)butyl)hexanamide, CR 665, UNII-3BX9UG06GG, FE 200665, D-Argininamide, D-phenylalanyl-D-phenylalanyl-D-norleucyl-N-(4-pyridinylmethyl)-, FE200665, (2R)-2-[[(2R)-2-[[(2R)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-N-[(2R)-5-(diaminomethylideneamino)-1-oxo-1-(pyridin-4-ylmethylamino)pentan-2-yl]hexanamide, orb1744099, SCHEMBL4451321, SCHEMBL29372181, jnj-38488502, HY-P3609, DB05155, DA-72389, CS-0616401, NS00072890, Q5425398, D-Phenylalanyl-D-phenylalanyl-D-norleucyl-N~5~-(diaminomethylidene)-N-[(pyridin-4-yl)methyl]-D-ornithinamide
Theoretical properties:
molecular_formula: C36H49N9O4
molecular_weight: 671.8 g/mol
exact_mass: 671.39075108 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 20
heavy_atom_count: 49
topological_polar_surface_area: 220 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: CR665 (H-D-Phe-D-Phe-D-Nle-D-Arg-NH-4-Picolyl), also known by the previous developmental code names FE-200665 and JNJ-38488502, is an all D-amino acid peptide that acts as a peripherally restricted κ-opioid receptor agonist. The selectivity for FE 200665 is 1/16,900/84,600 for the human κ, μ, and δ opioid receptors, respectively. The dose of FE 200665 required to produce motor impairment (measure of CNS penetration) was 548 times higher than the dose required for antinociceptive activity.  It is being developed for use by Cara Therapeutics under the code name CR665.
A small, blinded study was done in healthy humans to determine the analgesic effects. CR665 was dosed at 0.36 mg/kg I.V., and was compared to 15 mg oxycodone orally. CR665 had analgesic effects on visceral pain, but produced a hyperalgesic response in a skin pinch test.
Compound: 4-Acetoxyethylmethyltryptamine
SMILES: O=C(Oc1c2c([nH]cc2CCN(CC)C)ccc1)C
InChIKey: OMDKHOOGGJRLLX-UHFFFAOYSA-N
Synonyms: 4-Acetoxyethylmethyltryptamine, Metacetin, 4-Acetoxy-MET, 4-Aco-Met, 4-Acetoxy-N-methyl-N-ethyltryptamine, PCJ17NV1P0, UNII-PCJ17NV1P0, 3-(2-(Ethyl(methyl)amino)ethyl)-1H-indol-4-yl acetate, 1H-Indol-4-ol, 3-(2-(ethylmethylamino)ethyl)-, 4-acetate, 1H-Indol-4-ol, 3-[2-(ethylmethylamino)ethyl]-, 4-acetate, RefChem:97614, 1445751-40-5, [3-[2-[ethyl(methyl)amino]ethyl]-1H-indol-4-yl] acetate, 4-Acetoxy-N-ethyl-N-methyltryptamine, 3-[2-(Ethylmethylamino)ethyl]-1H-Indol-4-ol 4-Acetate; 4-AcO-MET ;, 4-Aco-Met hemifumarate, SCHEMBL20970924, SCHEMBL29633170, DTXSID301029955, VHC75140, EN-0013, PD044872, NS00018208, Q16154986
Theoretical properties:
molecular_formula: C15H20N2O2
molecular_weight: 260.33 g/mol
exact_mass: 260.152477885 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 45.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: