JAZL/ChemGist-CHON huggingface dataset:
SMILES: O=[N+]([O-])c1n(c(/C=C(/C(=O)OCC)\C(=O)C)nc1)C
InChIKey: GCHKUUOPYMFGEY-VMPITWQZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PROPENIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O=[N+]([O-])c1n(c(/C=C/c2nc(ncc2)N)nc1)C
InChIKey: LHIALLMPKJMSIQ-NSCUHMNNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: AZANIDAZOLE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Oxaceprol
SMILES: O=C(O)[C@H]1N(C(=O)C)C[C@@H](C1)O
InChIKey: BAPRUDZDYCKSOQ-RITPCOANSA-N
Synonyms: Oxaceprol, 33996-33-7, (2S,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid, Jonctum, acetyl hydroxyproline, Oxaceprolum, N-Acetylhydroxyproline, Q0XV76B96L, DTXSID2046410, (-)-1-Acetyl-4-hydroxy-L-proline, DTXCID0026410, RefChem:55788, 1-Acetyl-4-hydroxy-L-proline, D11AX09, M01AX24, 251-780-6, N-acetyl-4-hydroxyproline, N-Acetyl-L-hydroxyproline, AC-HYP-OH, N-Acetyl-trans-4-hydroxy-L-proline, Oxaceprol [INN], trans-1-Acetyl-4-hydroxy-l-proline, MFCD00037339, L-Proline, 1-acetyl-4-hydroxy-, (4R)-, (4R)-1-acetyl-4-hydroxy-L-proline, Acetyl-L-4-hydroxyproline, Oxaceprol (INN), (2s,4r)-1-acetyl-4-hydroxy-pyrrolidine-2-carboxylic acid, Tejuntivo, SMR000857165, CAS-33996-33-7, Oxaceprolum [INN-Latin], UNII-Q0XV76B96L, AHP 200, NCGC00164517-01, EINECS 251-780-6, Jonctum (TN), Oxaceprol (Standard), OXACEPROL [MI], OXACEPROL [MART.], OXACEPROL [WHO-DD], SCHEMBL25976, MLS001332445, MLS001332446, CHEMBL1407356, CHEBI:233149, HMS2231J23, N-Acetyl-L-4-trans-hydroxyproline, Tox21_112152, AB1252, EBC-13922, HY-17490R, SBB037954, AKOS012536015, AKOS015837714, Tox21_112152_1, CCG-266379, CS-5680, DB13363, FA47431, Nalpha-Acetyl-L-4-trans-hydroxyproline, NCGC00274081-01, HY-17490, ST086508, SY009538, TS-00164, DB-009006, NS00100258, S3997, trans-1-Acetyl-4-hydroxy-L-proline, >=98%, D07215, EN300-1703718, F239159, Q408948, Z1160837276, (2S,4R)-1-acetyl-4-hydroxy-2-pyrrolidinecarboxylic acid, InChI=1/C7H11NO4/c1-4(9)8-3-5(10)2-6(8)7(11)12/h5-6,10H,2-3H2,1H3,(H,11,12)/t5-,6+/m1/s
Theoretical properties:
molecular_formula: C7H11NO4
molecular_weight: 173.17 g/mol
exact_mass: 173.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 12
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: >26 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
pubchem: Oxaceprol is an L-proline derivative that is L-proline substituted by acetyl and hydroxy groups at positions 1 and 4R, respectively. It is an anti-inflammatory drug used for the management of osteoarthritis. It has a role as an anti-inflammatory drug and a dermatologic drug. It is a member of acetamides, a pyrrolidinemonocarboxylic acid, a monohydroxypyrrolidine and a L-proline derivative.
chebi: An <small>L</small>-proline derivative that is <small>L</small>-proline substituted by acetyl and hydroxy groups at positions 1 and 4<i>R</i>, respectively. It is an anti-inflammatory drug used for the management of osteoarthritis.
chembl: OXACEPROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Oxaceprol is an anti-inflammatory drug used in the treatment of osteoarthritis. It is derived from L-proline, a DNA-encoded amino acid. The active effect of Oxaceprol is to inhibit the adhesion and migration of white blood cells.
Compound: Theaflavin-3-O-gallate
SMILES: O=c1c(O)c2c(O)c(O)cc(c2cc(c1)[C@H]3Oc4c(c(O)cc(c4)O)C[C@H]3OC(=O)c5cc(O)c(O)c(c5)O)[C@H]6Oc7c(c(O)cc(c7)O)C[C@H]6O
InChIKey: KMJPKUVSXFVQGZ-WQLSNUALSA-N
Synonyms: Theaflavin-3-O-gallate, SCHEMBL13300897, SCHEMBL16909926, SCHEMBL29477156, AKOS027326812, EBC-617683, NCGC00179102-02, (2R,3R)-5,7-Dihydroxy-2-{3,4,5-trihydroxy-6-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-6H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate, (2R,3R)-5,7-dihydroxy-2-{3,4,6-trihydroxy-5-oxo-1-[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-1-benzopyran-2-yl]-5H-benzo[7]annulen-8-yl}-3,4-dihydro-2H-1-benzopyran-3-yl 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C36H28O16
molecular_weight: 716.6 g/mol
exact_mass: 716.13773480 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 5
heavy_atom_count: 52
topological_polar_surface_area: 284 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: THEAFLAVIN MONOGALLATES is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Theaflavin-3-gallate is a theaflavin derivative. It can be found in abundance in black tea and is produced during fermentation. It has been studied as a cancer-fighting chemical when combined with cisplatin against ovarian cancer cells. Consuming large amounts of black tea has been reported to reduce the effects of aging in female populations.
Compound: Theaflavin-3,3'-digallate
SMILES: O=c1c(OC(=O)c2cc(O)c(O)c(c2)O)cc([C@H]3Oc4c(c(O)cc(c4)O)C[C@H]3O)cc5c1c(OC(=O)c6cc(O)c(O)c(c6)O)c(O)cc5[C@H]7Oc8c(c(O)cc(c8)O)C[C@H]7O
InChIKey: FJYGFTHLNNSVPY-BBXLVSEPSA-N
Synonyms: Theaflavin-3,3'-digallate, Theaflavin 3,3' digallate, SCHEMBL717489, SCHEMBL29370989, FJYGFTHLNNSVPY-BBXLVSEPSA-N, DTXSID501355180, Q7777226, Q51617480, [3-hydroxy-5-oxo-4-(3,4,5-trihydroxybenzoyl)oxy-1,8-bis[(2R,3R)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl]benzo[7]annulen-6-yl] 3,4,5-trihydroxybenzoate
Theoretical properties:
molecular_formula: C43H32O20
molecular_weight: 868.7 g/mol
exact_mass: 868.14869341 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 13
hydrogen_bond_acceptor_count: 20
rotatable_bond_count: 8
heavy_atom_count: 63
topological_polar_surface_area: 351 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Theaflavin digallate (TFDG) is an antioxidant natural phenol found in black tea, and a theaflavin derivative.
Compound: Cycloundecane
SMILES: C1CCCCCCCCCC1
InChIKey: KYTNZWVKKKJXFS-UHFFFAOYSA-N
Synonyms: Cycloundecane, 294-41-7, J5S7AK66JC, DTXSID00183620, RefChem:130032, DTXCID40106111, InChI=1/C11H22/c1-2-4-6-8-10-11-9-7-5-3-1/h1-11H, KYTNZWVKKKJXFS-UHFFFAOYSA-N, UNII-J5S7AK66JC, SCHEMBL286828, SCHEMBL286829, SCHEMBL1114009, SCHEMBL1673263, SCHEMBL4353095, SCHEMBL5419287, SCHEMBL9867340, Q118033
Theoretical properties:
molecular_formula: C11H22
molecular_weight: 154.29 g/mol
exact_mass: 154.172150702 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 11
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Cycloundecane is a saturated cyclic organic compound with eleven carbon atoms forming a ring. It is classed as an alkane because it has only carbon and hydrogen and these elements are configured with C–H and C–C such that there is a chain of carbon atoms with hydrogens attached to them. For each of the carbon atoms in the chain there is a pair of hydrogen atoms such that the chemical formula is C11H22. The compound is stable, but it burns with sufficient ignition heat.
Variants of this compound, for example, bicycloundecane, have been proposed for use in conductors for electronic circuitry.
Compound: Emopamil [INN]
SMILES: N#CC(c1ccccc1)(C(C)C)CCCN(CCc2ccccc2)C
InChIKey: DWAWDSVKAUWFHC-UHFFFAOYSA-N
Synonyms: Emopamil [INN], Emopamilum [Latin], Emopamilo [Spanish], Emopamilo, 5-[methyl(2-phenylethyl)amino]-2-phenyl-2-propan-2-ylpentanenitrile, Emopamilum, (+/-)-Sz 45;Racemic emopamil; Sz 45, UNII-M514041RF7, C23H30N2, (+-)Emopamil, SCHEMBL93921, CHEMBL173809, orb2802359, CHEBI:34736, DWAWDSVKAUWFHC-UHFFFAOYSA-N, GLXC-02770, MFCD00867153, ()-Sz 45;Racemic emopamil; Sz 45, DB14064, CS-0042269, Q5373671, 2-[3-[(phenylethyl)-methylamino]-propyl]-isopropylphenylacetonitrile, 2-isopropyl-5-[methyl(2-phenylethyl)amino]-2-phenyl-pentanenitrile, 2-isopropyl-5-[methyl-(2-phenylethyl)amino]-2-phenylpentanenitrile, Benzeneacetonitrile, a-(1-methylethyl)-a-[3-[methyl(2-phenylethyl)amino]propyl]-
Theoretical properties:
molecular_formula: C23H30N2
molecular_weight: 334.5 g/mol
exact_mass: 334.240898965 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 9
heavy_atom_count: 25
topological_polar_surface_area: 27 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Emopamil is a member of benzenes and an organic amino compound.
chembl: EMOPAMIL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: This multi-page article lists pharmaceutical drugs alphabetically by name. Many drugs have more than one name and, therefore, the same drug may be listed more than once. Brand names and  generic names are differentiated by capitalizing brand names.
See also the list of the top 100 bestselling branded drugs, ranked by sales.
Abbreviations are used in the list as follows:

INN = International nonproprietary name
BAN = British Approved Name
USAN = United States Adopted Name
Two-letter codes for countries

Lists of drugs
1–9 |
A | B |
C | D |
E | F |
G | H |
I | J |
K | L |
M | N |
O | P |
Q | R |
S | T |
U | V |
W | X |
Y | Z  

Ea–El | Em–Ep | Eq–Es | Et | Eu–Ez
SMILES: O[C@@H]1C(/C(=C/C=C\2/[C@H]3[C@@]([C@@H]([C@@H](CC[C@@H](O)C(C)C)C)CC3)(CCC2)C)/C[C@H](C1)O)=C
InChIKey: BJYLYJCXYAMOFT-TZGGOSDNSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A hydroxy seco-steroid that is calciol which carries hydroxy groups at positions 1<i>S</i> and 24<i>R</i>. It is a vitamin D<small><sub>3</sub></small> analog which is used for the treatment of psoriasis vulgaris in adults, especially on the scalp.
Compound: Neuromedin N
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)[C@H](CC)C)Cc1ccc(O)cc1)[C@H]2N(C(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)[C@H](CC)C)CCC2
InChIKey: RZMLVIHXZGQADB-YLUGYNJDSA-N
Synonyms: Neuromedin N, Lys-ile-pro-tyr-ile-leu, 102577-25-3, Lysyl-isoleucyl-prolyl-tyrosyl-isoleucyl-leucine, DTXSID20145280, (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid, (2S)-2-(((2S,3S)-2-(((2S)-2-(((2S)-1-((2S,3S)-2-(((2S)-2,6-diaminohexanoyl)amino)-3-methylpentanoyl)pyrrolidine-2-carbonyl)amino)-3-(4-hydroxyphenyl)propanoyl)amino)-3-methylpentanoyl)amino)-4-methylpentanoic acid, RefChem:165571, DTXCID4067771, 92169-45-4, Neuromedin N (rat, mouse, porcine, canine), H-Lys-Ile-Pro-Tyr-Ile-Leu-OH, H-KIPYIL-OH, NmN-125, orb1679873, CHEMBL1558364, SCHEMBL29533517, 8X4C39J64Q, C38H63N7O8, HY-P0079, L-Leucine, L-lysyl-L-isoleucyl-L-prolyl-L-tyrosyl-L-isoleucyl-, MFCD00076669, AKOS024456846, CS-5506, NCGC00167134-01, FN109197, MS-31303, Q7002397, L-lysyl-L-isoleucyl-L-prolyl-L-tyrosyl-L-isoleucyl-L-leucine, (2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S,3S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methyl-pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-pentanoyl]amino]-4-methyl-pentanoic acid
Theoretical properties:
molecular_formula: C38H63N7O8
molecular_weight: 745.9 g/mol
exact_mass: 745.47381199 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 22
heavy_atom_count: 53
topological_polar_surface_area: 246 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a protein listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Neuromedin N is a neuropeptide derived from the same precursor polypeptide as neurotensin, and with similar but subtly distinct expression and effects. Composed of the amino acid sequence Lys-Ile-Pro-Tyr-Ile-Leu, neuromedin N is homologous to neurotensin, both of whose sequences are found on the pro neurotensin/neuromedin N precursor C-terminus. Both sequences of neuromedin N as well as neurotensin are flanked by Lys-Arg amino acids, which comprise a consensus sequence for the endoprotease proprotein convertase. Neuromedin N is primarily synthesized in the neural and intestinal tissues of mammals; in studies performed in mice, neuromedin N's physiological effects were shown to include hypothermia and analgesia, arising from the peptide's ligand association to and interaction with neurotensin type 2 (NTS2) G protein-coupled receptors.
Compound: 2,4,6-TRIMETHYLANILINE
SMILES: Nc1c(cc(C)cc1C)C
InChIKey: KWVPRPSXBZNOHS-UHFFFAOYSA-N
Synonyms: 2,4,6-TRIMETHYLANILINE, 88-05-1, Mesidine, Aminomesitylene, Mesitylamine, Benzenamine, 2,4,6-trimethyl-, 2-Aminomesitylene, 2,4,6-Trimethylbenzenamine, Mesidin, 2-Amino-1,3,5-trimethylbenzene, Aniline, 2,4,6-trimethyl-, Mesitylene, 2-amino-, 2,4,6-Trimethylphenylamine, YIR5CRL5BG, 1-Amino-2,4,6-trimethylbenzen, 1-Amino-2,4,6-trimethylbenzene, NSC-31, DTXSID5043847, RefChem:82142, DTXCID3023847, 201-794-3, MFCD00007740, 2,4,6-trimethyl-aniline, 2,4,6-Trimethylaniline (Mesidine), ND25=1,4959, 2,4,6-Trimethyl aniline, Mesidin [Czech], CCRIS 2871, HSDB 2694, UNII-YIR5CRL5BG, EINECS 201-794-3, 1-Amino-2,4,6-trimethylbenzen [Czech], mesityl amine, 2,4,6-trimethyl-phenylamine, BIDD:GT0806, SCHEMBL139001, SCHEMBL139002, orb3023246, SCHEMBL1670186, SCHEMBL4627832, SCHEMBL5610142, CHEBI:82545, 2,4,6-Trimethylaniline, 98%, Benzeneamine, 2,4,6-trimethyl-, (2,4,6-trimethyl-phenyl)-amine, STR00896, SBB040446, STL164356, AKOS000119132, CCG-302506, CS-W007785, FT11192, 2,4,6-TRIMETHYLANILINE [IARC], DB-030783, NS00004534, ST50213721, EN300-19092, C19540, D77687, 2-AMINO-1,3,5-TRIMETHYLBENZENE [HSDB], F236741, 2,4,6-Trimethylaniline, purum, >=98.0% (GC), doi:10.14272/KWVPRPSXBZNOHS-UHFFFAOYSA-N.2, Q4596776, F2190-0482, Z104472738, InChI=1/C9H13N/c1-6-4-7(2)9(10)8(3)5-6/h4-5H,10H2,1-3H
Theoretical properties:
molecular_formula: C9H13N
molecular_weight: 135.21 g/mol
exact_mass: 135.104799419 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 26 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Liquid
color: Liquid
boiling_point: 450 to 451 °F at 760 mmHg (EPA, 1998)
melting_point: 23 °F (EPA, 1998)
density: 0.9633 (EPA, 1998) - Less dense than water; will float
solubility: Insoluble in water
vapor_pressure: 0.06 [mmHg]
Descriptions:
pubchem: 2,4,6-Trimethylaniline is a substituted aniline.
wikipedia: 2,4,6-Trimethylaniline is an organic compound with formula (CH3)3C6H2NH2. It is an aromatic amine that is of commercial interest as a precursor to dyes. It is prepared by selective nitration of mesitylene, avoiding oxidation of the methyl groups, followed by reduction of the resulting nitro group to the aniline.
Compound: Dencichin
SMILES: O=C(O)C(=O)NC[C@H](N)C(=O)O
InChIKey: NEEQFPMRODQIKX-REOHCLBHSA-N
Synonyms: Dencichin, Dencichine, 5302-45-4, L-Dencichin, (2S)-2-amino-3-(oxaloamino)propanoic acid, BOAA, beta-N-Oxalyl-L-alpha,beta-diaminopropionic acid, Nbeta-Oxalylamino-L-alanine, O8VT5BZ48B, 3-[(carboxycarbonyl)amino]-L-alanine, 3-((Carboxycarbonyl)amino)-L-alanine, L-Alanine, 3-((carboxycarbonyl)amino)-, beta-N-Oxalyl-L-alpha,beta-diaminopropionate, OXAMIC ACID, (2-AMINO-2-CARBOXYETHYL)-, L-, L-BOAA, RefChem:34622, beta-N-oxalylaminoalanine, (L)-, oxalyldiaminopropionic acid, (L-Ala)-, (2-amino-2-carboxymethyl)-L-oxamic acid, (S)-2-Amino-3-(carboxyformamido)propanoic acid, beta-ODAP, beta-N-oxalylamino-L-alanine, (2S)-2-amino-3-(carboxyformamido)propanoic acid, 3-N-Oxalyl-L-2,3-diaminopropanoic acid, 3-N-OXALYL-L-2,3-DIAMINOPROPANOICACID, (2-Amino-2-carboxyethyl)-L-oxamic acid, 3-[(carboxycarbonyl)amino]alanine, N(3)-oxalyl-L-2,3-diaminopropionic acid, N3-Oxalyl-L-2,3-diaminopropanoate, L-alpha-Amino-beta-oxalylaminopropionic acid, (2S)-2-amino-3-[(carboxycarbonyl)amino]propanoic acid, Ox-Dapro, 3-(Oxaloamino)alanine, 3-(Oxaloamino)-L-alanine, UNII-O8VT5BZ48B, Neurotoxin (Lathyrus sativus), MFCD00055228, | cent-odap, 3-(Carboxycarbonylamino)-L-alanine, L-3-Oxalylamino-2-aminopropionic acid, BRN 2259036, 3-N-Oxalyl-L-2,3-diaminopropionic acid, beta-N-Oxalo-L-alpha,eta-diaminopropionic acid, |A-n-oxalylamino-l-alanine, beta-N-Oxalo-L-alpha,beta-diaminopropionic acid, (S)-beta-Oxalyl-alpha,beta-diaminopropionic acid, SCHEMBL829989, orb1297666, CHEBI:16399, DTXSID90967517, WLZ4745, beta-ODAP, >=98% (HPLC), HY-N1477, N.BETA.-OXALYLAMINO-L-ALANINE, AKOS006272383, EBC-615565, AC-34759, AS-63463, DA-52434, DB-290254, CS-0016985, NS00094421, (S)-2-amino-3-(carboxyformamido)propanoicacid, 3-((CARBOXYCARBONYL)AMINO)ALANINE, L-, C04209, O10211, beta-N-oxalyl-l-alpha,beta-diaminopropanoic acid, Q409824, N-Oxalyl-L-alpha-beta-diaminopropionic acid (BOAA,ODAP)
Theoretical properties:
molecular_formula: C5H8N2O5
molecular_weight: 176.13 g/mol
exact_mass: 176.04332136 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 4
heavy_atom_count: 12
topological_polar_surface_area: 130 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: N(3)-oxalyl-L-2,3-diaminopropionic acid is an Nbeta-acyl-L-2,3-diaminopropionic acid in which the acyl group is oxalyl. It is functionally related to a propionic acid. It is a conjugate acid of a N(3)-(carboxylatoformyl)-L-2,3-diaminopropionate(1-).
chebi: An <em>N</em><small><sup>β</small></sup>-acyl-<small>L</small>-2,3-diaminopropionic acid in which the acyl group is oxalyl.
wikipedia: Oxalyldiaminopropionic acid (ODAP) is a structural analogue of the neurotransmitter glutamate found in the grass pea Lathyrus sativus. It is the neurotoxin responsible for the motor neuron degeneration syndrome lathyrism.
Compound: 1-OCTEN-3-OL
SMILES: OC(C=C)CCCCC
InChIKey: VSMOENVRRABVKN-UHFFFAOYSA-N
Synonyms: 1-OCTEN-3-OL, Oct-1-en-3-ol, 3391-86-4, Vinyl amyl carbinol, 1-Vinylhexanol, 3-Hydroxy-1-octene, Amyl vinyl carbinol, Mushroom alcohol, Matsuica alcohol, Vinyl hexanol, Pentylvinylcarbinol, octene-1-ol-3, Amylvinylcarbinol, FEMA No. 2805, WXB511GE38, DTXSID3035214, NSC-87563, DTXCID1015214, CHEBI:34118, RefChem:76777, 222-226-0, Octen-3-ol, Pentyl vinyl carbinol, Matsutake alcohol, Morrilol, Oct-1-ene-3-ol, n-Oct-1-en-3-ol, (+/-)-1-octen-3-ol, 1-Octene-3-ol, 1-Okten-3-ol, Morillol, NSC 87563, MFCD00004589, 1-Okten-3-ol [Czech], 1-Octen-3-ol (natural), Amylvinyl carbinol, Matsutake alcohol [Japanese], dl-1-Octen-3-ol, EINECS 222-226-0, EPA Pesticide Chemical Code 069037, BRN 1744110, UNII-WXB511GE38, AI3-28627, CCRIS 8804, Matsuika alcohol, MOGUCHUN, Vinyl pentyl carbinol, (E)-1-octen-3-ol, Flowtron mosquito attractant, SCHEMBL41968, 1-Octen-3-ol, 98%, 1-Octen-3-ol; 98%, SCHEMBL152619, SCHEMBL196197, SCHEMBL196198, SCHEMBL249598, orb3027166, SCHEMBL8901304, WLN: QY5&1U1, CHEMBL3183573, SCHEMBL17350572, 1-OCTEN-3-OL [FCC], 1-OCTEN-3-OL [FHFI], 1-Octen-3-ol, analytical standard, NSC87563, Tox21_302039, LMFA05000090, LMFA05000712, MSK160170, AKOS009157412, CS-W011126, DS-8600, EBC-618103, HY-W010410, NCGC00255686-01, 1-Octen-3-ol, >=98%, FCC, FG, 1-Octen-3-ol, natural, >=95%, FG, OO173738, CAS-3391-86-4, DB-003193, NS00004677, O0159, 1-Octen-3-ol stabilized with alpha-tocopherol, D91822, EN300-6981750, F162500, Q161667
Theoretical properties:
molecular_formula: C8H16O
molecular_weight: 128.21 g/mol
exact_mass: 128.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 5
heavy_atom_count: 9
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 84.00 to 85.00 °C. @ 25.00 mm Hg
melting_point: 175 °C
density: 0.835-0.845
solubility: insoluble in water; soluble in oils
Descriptions:
pubchem: Oct-1-en-3-ol is an alkenyl alcohol with a structure based on a C8 unbranched chain with the hydroxy group at C-2 and unsaturation at C-1C-2. It is a major volatile compound present in many mushrooms and fungi. It has a role as an insect attractant, a volatile oil component, an antimicrobial agent and a fungal metabolite. It is a medium-chain fatty alcohol and an alkenyl alcohol. It derives from a hydride of a 1-octene.
chebi: An alkenyl alcohol with a structure based on a C<small><sub>8</sub></small> unbranched chain with the hydroxy group at C-2 and unsaturation at C-1‒C-2. It is a major volatile compound present in many mushrooms and fungi.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1-Octen-3-ol, octenol for short and also known as mushroom alcohol, is an organic compound with the formula CH2=CHCH(OH)(CH2)4CH3. It is a chiral secondary alcohol. It is a colorless liquid that occurs widely in nature.
Compound: SCHEMBL9887857
SMILES: n1c-2nc(nc3[nH]c(nc-4nc(nc5[nH]c1c6c5cc7ccccc7c6)-c8c4cc9ccccc9c8)c%10c3cc%11ccccc%11c%10)-c%12c2cc%13ccccc%13c%12
InChIKey: LKKPNUDVOYAOBB-UHFFFAOYSA-N
Synonyms: SCHEMBL9887857
Theoretical properties:
molecular_formula: C48H80N8
molecular_weight: 769.2 g/mol
exact_mass: 768.65059459 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 0
heavy_atom_count: 56
topological_polar_surface_area: 96.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: DTXSID601027203
SMILES: O[C@@]1([C@H]2N(C\C(\C1)=C\[C@@H](CCCC)C)CCC2)C
InChIKey: OKTQTXDNHCOLHT-QUQBVAGWSA-N
Synonyms: DTXSID601027203, (6Z,8S,8aS)-8-Methyl-6-[(2R)-2-methylhexylidene]octahydro-8-indolizinol
Theoretical properties:
molecular_formula: C16H29NO
molecular_weight: 251.41 g/mol
exact_mass: 251.224914549 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 18
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: