JAZL/ChemGist-CHON huggingface dataset:
Compound: (-)-NORPSEUDOEPHEDRINE
SMILES: O[C@H](c1ccccc1)[C@H](N)C
InChIKey: DLNKOYKMWOXYQA-APPZFPTMSA-N
Synonyms: (-)-NORPSEUDOEPHEDRINE, 37577-07-4, NORPSEUDOEPHEDRINE, (-)-, QQ0FVC4PXS, (1R,2R)-2-amino-1-phenyl-propan-1-ol, DTXSID001045718, RefChem:854748, DTXCID501028660, (1R,2R)-2-amino-1-phenylpropan-1-ol, Norpseudoephedrine, l-Nor-psi-ephedrine, Fugoa, CHEMBL1788114, l-Nor-psi-ephedrin [German], L-Norpseudoephedrine, 53643-20-2, (-)-Pseudo Norephedrine, l-Pseudonorephedrine, UNII-QQ0FVC4PXS, 2-Amino-1-phenyl-1-propanol #, (R,R)-(-)-Norpseudoephedrine, (1R,2R)-PSEUDONOREPHEDRINE, beta-hydroxyamphetamine, Prestwick0_000324, Prestwick1_000324, Prestwick2_000324, (-)-threo-2-Amino-2-methyl-1-phenylethanol, (R-(R*,R*))-alpha-(1-Aminoethyl)benzenemethanol, NORPSEUDOEPHEDRINE, L-, SCHEMBL125333, SPBio_002248, BENZENEMETHANOL, .ALPHA.-((1R)-1-AMINOETHYL)-, (.ALPHA.R)-, Benzenemethanol, alpha-((1R)-1-aminoethyl)-, (alphaR)-, Benzenemethanol, .alpha.-(1-aminoethyl)-, [R-(R*,R*)]-, BDBM50367603, PDSP1_001354, PDSP2_001338, PD017909, NS00098695, Q6456100, (1R,2R)-(-)-Norpseudoephedrine, >=98.0% (NT), [R-(R*,R*)]-.alpha.-(1-Aminoethyl)benzenemethanol
Theoretical properties:
molecular_formula: C9H13NO
molecular_weight: 151.21 g/mol
exact_mass: 151.099714038 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 11
topological_polar_surface_area: 46.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An amphetamine in which the parent 1-phenylpropan-2-amine skeleton is substituted at position 1 with an hydroxy group. A decongestant and appetite suppressant, it is commonly used in prescription and over-the-counter cough and cold preparations.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: L-Norpseudoephedrine, or (−)-norpseudoephedrine, less commonly known as (–)-cathine or L-cathine, is a psychostimulant drug of the amphetamine family. It is the levorotary isomer of Norpseudoephedrine and is one of the 4 optical isomers of phenylpropanolamine  ((−)-norpseudoephedrine, (+)-norpseudoephedrine, (−)-norephedrine, & (+)-norephedrine). 
L-Norpseudoephedrine is an alkaloid of Ephedra sinica, Ephedra equisetina, and Catha edulis (khat). In khat, L-norpseudoephedrine is a secondary alkaloid present alongside cathinone. It is likely responsible for some of the milder stimulant effects of the plant, while cathinone produces the stronger psychoactive effects. In the Ephedra genus, L-norpseudoephedrine is a trace alkaloid compared to the more abundant alkaloids ephedrine and pseudoephedrine. Unlike in khat, L-Norpseudoephedrine does not contribute significantly to the pharmacological actions of Ephedra, as the amount contained in stems/leaves is negligible.
Compound: 5,5-Dipropylbarbituric acid
SMILES: O=C1NC(=O)C(CCC)(CCC)C(N1)=O
InChIKey: RCOUWKSZRXJXLA-UHFFFAOYSA-N
Synonyms: 5,5-Dipropylbarbituric acid, Propylbarbital, 5,5-dipropyl-1,3-diazinane-2,4,6-trione, Dipropylbarbital, di-n-Propylbarbituric acid, 9DCP1473WY, 5,5-Dipropyl-2,4,6(1H,3H,5H)-pyrimidinetrione, EINECS 218-706-4, BRN 0198351, UNII-9DCP1473WY, PROPYLBARBITAL [WHO-DD], DTXSID10176700, 5-24-09-00165 (Beilstein Handbook Reference), RefChem:176529, DTXCID1099191, RCOUWKSZRXJXLA-UHFFFAOYSA-N, 2217-08-5, Dipropylbarbituric acid, 5,5-Dipropylpyrimidine-2,4,6(1H,3H,5H)-trione, 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5-dipropyl-, Barbituric acid, 5,5-dipropyl-, MFCD00051831, Dipropylbarbitursaure, 5,5-DI-N-PROPYLBARBITURIC ACID, SCHEMBL2887982, SCHEMBL4381576, CHEMBL3276724, 5 pound not5-Dipropylbarbituric acid, AKOS015839599, DS-1060, FD140734, DB-045830, NS00049482, 5,5-dipropylhexahydropyrimidine-2,4,6-trione, Q7250469, 5,5 dipropyl-(1H,3H,5H)-pyrimidine-2,4,6-trione
Theoretical properties:
molecular_formula: C10H16N2O3
molecular_weight: 212.25 g/mol
exact_mass: 212.11609238 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 75.3 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: Propylbarbital (Propal, Propanal, Proponal), also known as 5,5-dipropylbarbituric acid, is a barbiturate derivative used as a hypnotic drug.
Compound: Cimemoxin
SMILES: N(N)CC1CCCCC1
InChIKey: BDHMBGHSWFWYSP-UHFFFAOYSA-N
Synonyms: Cimemoxin, (Cyclohexylmethyl)hydrazine, Cimemoxina, Cimemoxine, Hydrazine, (cyclohexylmethyl)-, Cimemoxin [INN:DCF], Cimemoxinum, Cimemoxine [INN-French], Cimemoxinum [INN-Latin], Cimemoxina [INN-Spanish], SD 286-03, BRN 2070921, UNII-584QS921R2, CIMEMOXIN [INN], 584QS921R2, SD-286-03, DTXSID30191314, Cimemoxine (INN-French), Cimemoxinum (INN-Latin), Cimemoxina (INN-Spanish), RefChem:126149, DTXCID40113805, 3788-16-7, CYCLOHEXYLMETHYL-HYDRAZINE, cyclohexylmethylhydrazine, (Cyclohexylmethyl);hydrazine, orb1740155, SCHEMBL2108333, CHEMBL2106052, BDHMBGHSWFWYSP-UHFFFAOYSA-N, AKOS000148650, SB36927, DB-318983, CS-0271625, EN300-41105, SR-01000944971, Q5120121, SR-01000944971-1
Theoretical properties:
molecular_formula: C7H16N2
molecular_weight: 128.22 g/mol
exact_mass: 128.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 9
topological_polar_surface_area: 38.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CIMEMOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Cimemoxin (INN), or cyclohexylmethylhydrazine, is a hydrazine monoamine oxidase inhibitor (MAOI) antidepressant which was never marketed.
Compound: Domoxin
SMILES: O1c2c(OCC1CN(N)Cc3ccccc3)cccc2
InChIKey: IXTXYSAWZICAPV-UHFFFAOYSA-N
Synonyms: Domoxin, 61-74-5, Domoxin [INN], IS 2596, 5C0K1GQB2L, 1-(1,4-Benzodioxan-2-ylmethyl)-1-benzylhydrazine, UNII-5C0K1GQB2L, Domoxina, Domoxine, 1-benzyl-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)hydrazine, Hydrazine, 1-(1,4-benzodioxan-2-ylmethyl)-1-benzyl-, orb1740493, SCHEMBL2109165, CHEMBL2105038, DTXSID90861602, 1-Benzyl-1-[(2,3-dihydro-1,4-benzodioxin-2-yl)methyl]hydrazine, NS00122411, Q5291351, 1-(1,4-Benzodioxan-2-yl-methyl)-1-benzylhydrazine.
Theoretical properties:
molecular_formula: C16H18N2O2
molecular_weight: 270.33 g/mol
exact_mass: 270.136827821 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 47.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: DOMOXIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Domoxin (INN) is a hydrazine derivative monoamine oxidase inhibitor (MAOI) antidepressant which was never marketed.
Compound: Carbenzide
SMILES: O=C(OCC)NNC(c1ccccc1)C
InChIKey: MSIUIUDKTKNUET-UHFFFAOYSA-N
Synonyms: Carbenzide, 3240-20-8, Carbenzidum, Carbencida, 2V9J52KYM0, Hydrazinecarboxylic acid, 2-(1-phenylethyl)-, ethyl ester, ethyl 2-(1-phenylethyl)hydrazinecarboxylate, CARBAZIC ACID, 3-(alpha-METHYLBENZYL)-, ETHYL ESTER, RefChem:1084751, Carbenzide [INN], ethyl N-(1-phenylethylamino)carbamate, Carbenzida [INN-Spanish], Carbenzida, Carbenzidum [INN-Latin], Ethyl 3-(alpha-methylbenzyl)carbazate, BRN 0747388, UNII-2V9J52KYM0, Carbenzid, Ethyl-3-(alpha-methylbenzyl)carbazate, Carbamic acid, (alpha-methylbenzylamino)-, ethyl ester, orb1740032, SCHEMBL2107475, Carbazic acid, 3-(.alpha.-methylbenzyl)-, ethyl ester, CHEMBL2105955, DTXSID80863130, NS00123571, Ethyl 2-(1-phenylethyl)hydrazine-1-carboxylate, ETHYL-3-(.ALPHA.-METHYLBENZYL)CARBAZATE, Q5037845
Theoretical properties:
molecular_formula: C11H16N2O2
molecular_weight: 208.26 g/mol
exact_mass: 208.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 50.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CARBENZIDE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Carbenzide (INN), is a hydrazine derivative monoamine oxidase inhibitor (MAOI) antidepressant which was never marketed.
Compound: Minamestane
SMILES: O=C1C(N)=C2C=C[C@H]3[C@H]4[C@](C(=O)CC4)(C)CC[C@@H]3[C@@]2(C)C=C1
InChIKey: DAKHYLIFCYPHQW-KZQROQTASA-N
Synonyms: Minamestane, 105051-87-4, Minamestano, Minamestanum, 4-Aminoandrosta-1,4,6-triene-3,17-dione, FCE-24928, J02058ABVE, DTXSID40883152, 4-aminoandrosta-1,4,6-triene-2,17-dione, RefChem:158940, DTXCID601022708, Minamestane [INN], (8R,9S,10R,13S,14S)-4-amino-10,13-dimethyl-9,11,12,14,15,16-hexahydro-8H-cyclopenta[a]phenanthrene-3,17-dione, Minamestanum [INN-Latin], Minamestano [INN-Spanish], UNII-J02058ABVE, SCHEMBL429227, orb1745170, CHEMBL2105234, DAKHYLIFCYPHQW-KZQROQTASA-N, AKOS015840112, AKOS015896286, TS-09591, NS00120114, Q6862841
Theoretical properties:
molecular_formula: C19H23NO2
molecular_weight: 297.4 g/mol
exact_mass: 297.172878976 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 60.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MINAMESTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Minamestane (INN (former developmental code name FCE-24,928) is a steroidal aromatase inhibitor which was under development by Farmitalia-Carlo Erba as an antineoplastic agent in the mid-1990s but was never marketed.
Unlike other steroidal aromatase inhibitors such as formestane and exemestane, minamestane does not have androgenic properties.
Compound: Plomestane
SMILES: O=C1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@](C(=O)CC4)(C)CC3)CC2)(CC#C)CC1
InChIKey: JKPDEYAOCSQBSZ-OEUJLIAZSA-N
Synonyms: Plomestane, 77016-85-4, MDL-18962, Plomestano, MDL 18,962, 10-(2-Propynyl)estr-4-ene-3,17-dione, FL3VS913TW, 10-propargylestr-4-ene-3,17-dione, 10-PED, Estr-4-ene-3,17-dione, 10-(2-propynyl)-, DTXSID601318490, plomestanum, RefChem:929444, 19-acetylenic androstenedione, DTXCID901748298, MDL 18962, MDL-18,962, 10-propargylandrost-4-ene-3,17-dione, (8R,9S,10S,13S,14S)-13-methyl-10-prop-2-ynyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione, Plomestane [USAN:INN], UNII-FL3VS913TW, PLOMESTANE [INN], Plomestane (USAN/INN), PLOMESTANE [USAN], SCHEMBL3434, orb1740760, CHEMBL2105261, JKPDEYAOCSQBSZ-OEUJLIAZSA-N, BDBM50421840, 10beta-propargyl-estra-4-ene-3,17-dione, 10-(2-propynyl)-estr-4-ene-3,17-dione, D03749, 10-(2-PROPYNL)-ESTR-4-ENE-3,17-DIONE, Q7205081, (3aS,3bR,9aS,9bS,11aS)-11a-Methyl-9a-(prop-2-yn-1-yl)-2,3,3a,4,5,8,9,9a,9b,10,11,11a-dodecahydro-1H-cyclopenta[a]phenanthrene-1,7(3bH)-dione
Theoretical properties:
molecular_formula: C21H26O2
molecular_weight: 310.4 g/mol
exact_mass: 310.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PLOMESTANE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Plomestane (INNTooltip International Nonproprietary Name, USANTooltip United States Adopted Name; former developmental code name MDL-18962; also known as propargylestrenedione, PED) is a steroidal, irreversible aromatase inhibitor which was under development by Marion Merrell Dow/Hoechst Marion Russell (now Hoechst AG) as an antineoplastic agent for the treatment of breast cancer. It was found to be effective in preclinical studies and was also found to produce few adverse effects in human clinical trials, significantly reducing estrogen levels with a single administration. However, development of the drug for clinical use was halted due to "technical issues" and it was never marketed.
In addition to its activity as an aromatase inhibitor, plomestane has weak androgenic properties.
Compound: Nitecapone
SMILES: O=[N+]([O-])c1c(O)c(O)cc(c1)C=C(C(=O)C)C(=O)C
InChIKey: UPMRZALMHVUCIN-UHFFFAOYSA-N
Synonyms: Nitecapone, 116313-94-1, Nitecapona, OR-462, Nitecaponum, 3-[(3,4-dihydroxy-5-nitrophenyl)methylidene]pentane-2,4-dione, OR462, DTXSID80151347, 98BS722498, 3-((3,4-dihydroxy-5-nitrophenyl)methylidene)pentane-2,4-dione, 3-(3,4-dihydroxy-5-nitrobenzylidine)-2,4-pentanedione, RefChem:166018, DTXCID9073838, 3-(3,4-dihydroxy-5-nitrobenzylidene)pentane-2,4-dione, Nitecapone [INN], 3-(3,4-Dihydroxy-5-nitrobenzylidene)-2,4-pentanedione, 2,4-Pentanedione, 3-[(3,4-dihydroxy-5-nitrophenyl)methylene]-, Nitecapone (INN), CHEMBL167055, 3-((3,4-Dihydroxy-5-nitrophenyl)methylene)-2,4-pentanedione, 3-[(3,4-Dihydroxy-5-nitrophenyl)methylene]-2,4-pentanedione, 2,4-Pentanedione, 3-((3,4-dihydroxy-5-nitrophenyl)methylene)-, OR 462, Nitecaponum [INN-Latin], Nitecapona [INN-Spanish], BRN 6420063, UPMRZALMHVUCIN-UHFFFAOYSA-N, UNII-98BS722498, SCHEMBL128420, orb1299466, SCHEMBL30489171, 3-(3,4-dihydroxy-5-nitrophenyl)methylene-2,4-pentanedione, CHEBI:166596, RYB67139, BDBM50017848, EX-A10685, AKOS024462971, AC-37595, DA-56194, MS-23746, HY-106842, CS-0026698, NS00125749, D03241, Q7041230, BRD-K75551531-001-01-3, 3-(3,4-dihydroxy-5-nitrobenzylidiene)-2,4-pentanedione, 3-(3,4-Dihydroxy-5-nitro-benzylidene)-pentane-2,4-dione, EAO
Theoretical properties:
molecular_formula: C12H11NO6
molecular_weight: 265.22 g/mol
exact_mass: 265.05863707 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 120 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Nitecapone is a hydroxycinnamic acid.
chembl: NITECAPONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nitecapone (INN; OR-462) is a drug which acts as a selective inhibitor of the enzyme catechol O-methyl transferase (COMT). It was patented as an antiparkinson medication but was never marketed.
Compound: 5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxo-1,2-dihydro-1,6-naphthyridine
SMILES: O=c1[nH]c2c(c(ncc2)-c3cc(OC)ccc3)cc1-c4noc(n4)C
InChIKey: JQOFKKWHXGQABB-UHFFFAOYSA-N
Synonyms: 5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-2-oxo-1,2-dihydro-1,6-naphthyridine, RefChem:913148, AC3933, Radequinil, 219846-31-8, RESEQUINIL, AC-3933, Radequinil [INN], Resequinil [INN], 2G222T03EY, AC 3933, UNII-2G222T03EY, 5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1,6-naphthyridin-2(1h)-one, 5-(3-methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3-yl)-1H-1,6-naphthyridin-2-one, Radequinilo, AVE-3933, SX-3933, SCHEMBL677466, orb1706737, CHEMBL2107801, SCHEMBL29375531, DTXSID60944577, JQOFKKWHXGQABB-UHFFFAOYSA-N, GLXC-05792, UIA84631, EX-A16691, MFCD13152356, AKOS040742532, DA-57336, MS-25042, HY-106025, CS-0024655, G13817, Q7280124, 3-(5-methyl-1,2,4-oxadiazol-3-yl)-5-(3-methoxyphenyl)-1,6-naphthyridin-2(1H)-one, 5-(3-Methoxyphenyl)-3-(5-methyl-1,2,4-oxadiazol-3(2H)-ylidene)-1,6-naphthyridin-2(3H)-one
Theoretical properties:
molecular_formula: C18H14N4O3
molecular_weight: 334.3 g/mol
exact_mass: 334.10659032 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 90.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RESEQUINIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Luteic acid
SMILES: O=c1oc2c(O)c(O)cc(c2c3c1cc(O)c(c3O)O)C(=O)O
InChIKey: FLZGFQFYDGHWLR-UHFFFAOYSA-N
Synonyms: Luteic acid, B54CJS6VNV, 6H-Dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-pentahydroxy-6-oxo-, DTXSID90197216, Luteate, 3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo(c)chromene-1-carboxylate, 3,4,8,9,10-Pentahydroxy-6-oxo-6H-benzo[c]chromene-1-carboxylate, RefChem:154376, DTXCID00119707, Luteolic acid, 476-67-5, UNII-B54CJS6VNV, 3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo(b,d)pyran-1-carboxylic acid, 3,4,8,9,10-Pentahydroxy-6-oxo-6H-dibenzo[b,d]pyran-1-carboxylic acid, SCHEMBL13637035, Q15088017
Theoretical properties:
molecular_formula: C14H8O9
molecular_weight: 320.21 g/mol
exact_mass: 320.01683183 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 165 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Luteic acid is a natural phenol found in numerous fruits. It is a monolactonized tergalloyl group. Maximilian Nierenstein showed in 1945 that luteic acid was a molecule present in the myrobalanitannin, a tannin found in the fruit of Terminalia chebula and is an intermediary compound in the synthesis of ellagic acid. It can form from hexahydroxydiphenic acid. It is also present in the structure of the tannins alnusiin and bicornin.
SMILES: O1[C@@H](c2[nH]cnc2)CC[C@@H]1CN/C(=N\C)/NC#N
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-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: O=C(O)CNC(=O)CCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC
InChIKey: YLEARPUNMCCKMP-DOFZRALJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: Biologically active derivative of anandamide
chembl: ARACHIDONOYL GLYCINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: UK5SE4YR5N
SMILES: O(c1cc2c(CC2(C3(O)CCCCC3)CN(C)C)cc1)C
InChIKey: UBIQMAFTTDZGEX-UHFFFAOYSA-N
Synonyms: UK5SE4YR5N, S33005, UNII-UK5SE4YR5N, UNII-S8XT6RJ44E, S8XT6RJ44E, 242473-59-2, 1-(7-((Dimethylamino)methyl)-4-methoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)cyclohexanol, Cyclohexanol, 1-(7-((dimethylamino)methyl)-4-methoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)-, (+)-1-(7-((Dimethylamino)methyl)-4-methoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)cyclohexanol, 1-(7-((Dimethylamino)methyl)-4-methoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)cyclohexanol, (+)-, 700802-13-7, Cyclohexanol, 1-(7-((dimethylamino)methyl)-4-methoxybicyclo(4.2.0)octa-1,3,5-trien-7-yl)-, (+)-, 1-{7-[(Dimethylamino)methyl]-4-methoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl}cyclohexanol, C53PYU3EBT, S-33005, SCHEMBL945666, SCHEMBL29735193, BDBM85805, DTXSID001030367, PDSP1_000824, PDSP2_000811, (-)-1-(7-((DIMETHYLAMINO)METHYL)-4-METHOXYBICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL)CYCLOHEXANOL, 1-(7-((DIMETHYLAMINO)METHYL)-4-METHOXYBICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL)CYCLOHEXANOL, (-)-, 1-[7-[(dimethylamino)methyl]-4-methoxy-7-bicyclo[4.2.0]octa-1(6),2,4-trienyl]cyclohexan-1-ol, 242473-60-5, CYCLOHEXANOL, 1-(7-((DIMETHYLAMINO)METHYL)-4-METHOXYBICYCLO(4.2.0)OCTA-1,3,5-TRIEN-7-YL)-, (-)-
Theoretical properties:
molecular_formula: C18H27NO2
molecular_weight: 289.4 g/mol
exact_mass: 289.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 32.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 3-ETHYLPHENOL
SMILES: Oc1cc(ccc1)CC
InChIKey: HMNKTRSOROOSPP-UHFFFAOYSA-N
Synonyms: 3-ETHYLPHENOL, 620-17-7, Phenol, 3-ethyl-, Phenol, m-ethyl-, meta-Ethylphenol, 1-Ethyl-3-hydroxybenzene, Benzene, 1-ethyl-3-hydroxy-, 0G9ZK222JX, DTXSID0022480, NSC-8873, DTXCID402480, RefChem:93864, 210-627-3, m-Ethylphenol, 1-Hydroxy-3-ethylbenzene, 3-Ethyl-phenol, MFCD00002311, 3-Ethylphenol 100 microg/mL in Methanol, CAS-620-17-7, HSDB 5720, 3-ETHYL PHENOL, NSC 8873, EINECS 210-627-3, UNII-0G9ZK222JX, AI3-19938, m-Ethyl phenol, 3-Ethylphenol (NIST), ETHYLPHENOL, 3-, SCHEMBL51757, 3-ETHYLPHENOL [HSDB], BIDD:ER0180, CHEMBL58052, SCHEMBL158786, orb1705206, orb3026031, SCHEMBL1607399, SCHEMBL2124276, SCHEMBL2574752, SCHEMBL5218317, SCHEMBL6840967, SCHEMBL9176513, SCHEMBL16961341, SCHEMBL29462919, CHEBI:34332, NSC8873, ALBB-026446, Tox21_201623, Tox21_302992, STL481945, XH0859, 3-Ethylphenol, >=95.0% (GC), 3-Ethylphenol, technical grade, 80%, AKOS000120810, CS-W019545, FE54826, MSK167408-100M, NCGC00249086-01, NCGC00256388-01, NCGC00259172-01, LS-09015, SY026494, DB-030920, E0161, NS00010664, EN300-20883, 3-Ethylphenol Solution in Methanol, 100ug/mL, D78431, 3-Ethylphenol, PESTANAL(R), analytical standard, Q4634135, InChI=1/C8H10O/c1-2-7-4-3-5-8(9)6-7/h3-6,9H,2H2,1H
Theoretical properties:
molecular_formula: C8H10O
molecular_weight: 122.16 g/mol
exact_mass: 122.073164938 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 218.4 °C @ 760 MM HG
melting_point: -4 °C
density: 1.0283 @ 20 °C/4 °C
solubility: SLIGHTLY SOLUBLE IN WATER, CHLOROFORM; VERY SOLUBLE IN ALCOHOL, ETHER
vapor_pressure: 0.05 [mmHg]
Descriptions:
pubchem: 3-Ethylphenol is a member of phenols.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Ethylphenol is an organic compound with the formula C2H5C6H4OH.  It is one of three isomeric ethylphenols. A colorless liquid, it occurs as an impurity in xylenols and as such is used in the production of commercial phenolic resins.
Compound: 2-Ethyl-4,5-dimethylphenol
SMILES: Oc1c(cc(C)c(c1)C)CC
InChIKey: ZUDAICPAUJSPHK-UHFFFAOYSA-N
Synonyms: 2-Ethyl-4,5-dimethylphenol, 3,4-DIMETHYL-6-ETHYLPHENOL, RefChem:486341, 654-536-0, 2219-78-5, 6-Ethyl-3,4-dimethylphenol, 4,5-Dimethyl-2-ethylphenol, Phenol, 2-ethyl-4,5-dimethyl-, 3,4-Xylenol, 6-ethyl-, Phenol,2-ethyl-4,5-dimethyl-, 7CX4CE64WG, UNII-7CX4CE64WG, NSC 62107, NSC-62107, 1-Hydroxy-3,4-dimethyl-6-ethylbenzene, 2-ethyl-4,5-dimethyl-phenol, NSC62107, 3, 6-ethyl-, SCHEMBL4092415, 2-Ethyl-4,5-dimethylphenol #, SCHEMBL30309307, DTXSID30289588, AKOS006282036, Q4596877
Theoretical properties:
molecular_formula: C10H14O
molecular_weight: 150.22 g/mol
exact_mass: 150.104465066 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 2-Ethyl-4,5-dimethylphenol is a phenol found in the essential oil of rosemary (Rosmarinus officinalis). It is also found in female elephant urine samples.