JAZL/ChemGist-CHON huggingface dataset:
Compound: 2,3-DINITROPHENOL
SMILES: O=[N+]([O-])c1c(O)cccc1[N+](=O)[O-]
InChIKey: MHKBMNACOMRIAW-UHFFFAOYSA-N
Synonyms: 2,3-DINITROPHENOL, 66-56-8, Phenol, 2,3-dinitro-, 2,3-DNP, DTXSID2075261, NSC-156083, 735M30625H, CHEBI:39354, RefChem:81872, DTXCID7044685, 200-628-7, 25550-58-7, 2,3-Dinitrofenol [Czech], 2,3-Dinitrofenol, CCRIS 3101, EINECS 200-628-7, NSC 156083, BRN 2213580, Phenol,3-dinitro-, NSC156083, 2,3-Dinitro-phenol, WLN: WNR CQ BNW, 2,3-Dinitrophenol, wetted, SCHEMBL16979, 4-06-00-01369 (Beilstein Handbook Reference), SCHEMBL3047388, SCHEMBL3888842, SCHEMBL3937758, CHEMBL3347393, SCHEMBL29516730, UNII-735M30625H, AKOS015912555, AKOS016013016, AC-24718, DB-019792, NS00014392, Q19949845, 2,3-Dinitrophenol, moistened with water, >=98.0% (HPLC)
Theoretical properties:
molecular_formula: C6H4N2O5
molecular_weight: 184.11 g/mol
exact_mass: 184.01202123 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.000012 [mmHg]
Descriptions:
pubchem: 2,3-dinitrophenol is a dinitrophenol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2,3-Dinitrophenol (2,3-DNP) is an organic compound with the formula HOC6H3(NO2)2. 2,3-Dinitrophenol is not planar due to rotation of nitro groups, and is acidic.
Compound: PH94B
SMILES: O[C@@H]1C=C2[C@]([C@@H]3[C@H]([C@H]4[C@](C=CC4)(C)CC3)CC2)(C)CC1
InChIKey: NYVFCEPOUVGTNP-DYKIIFRCSA-N
Synonyms: PH94B, 158254-52-5, RefChem:860496, PH 94B, 23062-06-8, Fasedienol, Androsta-4,16-dien-3-ol, (3beta)-, 4-androstadienol, 4,16-androstadien-3beta-ol, androsta-4,16-dien-3beta-ol, DTW1NJ7IJH, (3S,8S,9S,10R,13R,14S)-10,13-Dimethyl-2,3,6,7,8,9,10,11,12,13,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol, Aloradine, (3S,8S,9S,10R,13R,14S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3aS,3bS,7S,9aR,9bS,11aR)-9a,11a-dimethyl-3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-ol, Androsta-4,16-dien-3-ol, (3b)-, UNII-DTW1NJ7IJH, FASEDIENOL [INN], Fasedienol (USAN/INN), FASEDIENOL [USAN], ALORADINE [WHO-DD], Androsta-4,16-dien-3?-ol, orb1689540, SCHEMBL4075431, Androsta-4,16-dien-3|_-ol, CHEMBL5095042, DTXSID901032322, GLXC-26931, YAA06206, MFCD00271236, AKOS028109412, Androsta-4,16-dien-3-ol, (3|A)-, AS-60043, DA-53119, Androsta-4,16-dien-3-ol, (3.beta.)-, HY-145567, CS-0376082, A11373, D12524, Q20707597
Theoretical properties:
molecular_formula: C19H28O
molecular_weight: 272.4 g/mol
exact_mass: 272.214015512 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FASEDIENOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Fasedienol (INNTooltip International Nonproprietary Name; developmental code names PH94B and Aloradine), also known as 4-androstadienol or as 4,16-androstadien-3β-ol, is a pherine which is under development by VistaGen Therapeutics in a nasal spray formulation used as needed(PRN) for the acute treatment of social anxiety disorder. It is also being investigated by VistaGen Therapeutics for the treatment of generalized anxiety disorder (GAD) and post-traumatic stress disorder (PTSD). The pherine is a positional isomer of the endogenous pheromone androstadienol (5-androstadienol or 5,16-androstadien-3β-ol). Fasedienol failed to show effectiveness in phase 3 clinical trials.
Fasedienol lacks affinity for steroid hormone receptors and has instead been found to directly activate isolated human vomeronasal receptor cells at nanomolar concentrations (EC50 = 200 nM).
The closely related pheromone androstenol (5α-androst-16-en-3α-ol) has been found to act as a potent positive allosteric modulator of the GABAA receptor, and it has been proposed that this action may mediate its pheromone effects. It produces anxiolytic-like effects in animals. Androstadienol, androstadienone, and androstenone, all of which are also pheromones, have been found to be converted into androstenol, and as such, it may be responsible for their pheromone effects. As fasedienol is very closely related structurally to androstadienol, it might be converted into androstenol similarly and hence potentiation of the GABAA receptor could contribute to its mechanism of action.
Compound: Pisatin
SMILES: O1c2c(ccc(c2)OC)[C@H]3Oc4c([C@]3(C1)O)cc5OCOc5c4
InChIKey: LZMRDTLRSDRUSU-SJORKVTESA-N
Synonyms: Pisatin, (+)-pisatin, 469-01-2, V6L86DZ4N3, 6a-Hydroxy-3-methoxy-8,9-methylenedioxypterocarpan, PISATIN, (+)-, (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol, CHEBI:67347, DTXSID301024898, 6H-(1,3)Dioxolo(5,6)benzofuro(3,2-c)(1)benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR-cis)-, (1R,12R)-16-methoxy-5,7,11,19-tetraoxapentacyclo(10.8.0.02,10.04,8.013,18)icosa-2,4(8),9,13(18),14,16-hexaen-1-ol, pisatin, (6aR-cis)-, RefChem:905480, DTXCID301509072, CHEMBL1784262, 16-Methoxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-1-ol, UNII-V6L86DZ4N3, (R,R)-PISATIN, MEGxp0_001256, 6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol,3-methoxy-, (6aR,12aR)-, LZMRDTLRSDRUSU-SJORKVTESA-N, BDBM50345340, LMPK12070126, (+)-(6AR,11AR)-PISATIN, NCGC00347650-02, DA-66753, FP137889, Q17325709, (6aR,cis)-6a-hydroxy-3-methoxy-8,9-methylenedioxy peterocarpan, (6aR,cis)-3-methoxy-6H-(1,3)dioxolo(3,2-c)(1)benzopyran-6a(12aH)-ol, (6aR,12aR)-3-methoxy-6H-[1.3]-dioxolo[5,6][1]benzofuro[3,2-c]chromen-6a(12aH)-ol, 6H-(1,3)DIOXOLO(5,6)BENZOFURO(3,2-C)(1)BENZOPYRAN-6A(12AH)-OL, 3-METHOXY-, (6AR,12AR)-, NCGC00347650-02_C17H14O6_6H-[1,3]Dioxolo[5,6]benzofuro[3,2-c][1]benzopyran-6a(12aH)-ol, 3-methoxy-, (6aR,12aR)-
Theoretical properties:
molecular_formula: C17H14O6
molecular_weight: 314.29 g/mol
exact_mass: 314.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 1
heavy_atom_count: 23
topological_polar_surface_area: 66.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: (+)-pisatin is a member of the class of pterocarpans that is the 3-O-methyl ether of (+)-6a-hydroxymaackiain (the 6aR,12aR stereoisomer). A phytoalexin found in pods of garden peas (Pisum sativum) and other plants of the pea family, including Tephrosia candida. It has a role as a phytoalexin and a plant metabolite. It is a member of pterocarpans, a tertiary alcohol and an aromatic ether. It is functionally related to a (+)-6a-hydroxymaackiain.
chebi: A member of the class of pterocarpans that is the 3-<em>O</em>-methyl ether of (+)-6a-hydroxymaackiain (the 6a<i>R</i>,12a<i>R</i> stereoisomer). A phytoalexin found in pods of garden peas (<em>Pisum sativum</em>) and other plants of the pea family, including <em>Tephrosia candida</em>.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pisatin (3-hydroxy-7-methoxy-4′,5′-methylenedioxy-chromanocoumarane) is the major phytoalexin made by the pea plant Pisum sativum. It was the first phytoalexin to be purified and chemically identified. The molecular formula is C17H14O6.
Compound: Ketocaine
SMILES: O=C(c1c(OCCN(C(C)C)C(C)C)cccc1)CCC
InChIKey: UXAWFWFJXIANHZ-UHFFFAOYSA-N
Synonyms: Ketocaine, 1092-46-2, Ketocainum, ketocaina, WA1RT89G9X, 2'-(2-(Diisopropylamino)ethoxy)butyrophenone, DTXSID90862533, 1-Butanone, 1-(2-(2-(bis(1-1-methylethyl)amino)ethoxy)phenyl)-, RefChem:151138, DTXCID70811281, 1-(2-(2-(bis(1-methylethyl)amino)ethoxy)phenyl)-1-butanone, 214-131-8, Ketocaine [INN], Rec 7-0518, 1-[2-[2-[di(propan-2-yl)amino]ethoxy]phenyl]butan-1-one, Chetocaina, Cetocaina, Chetocaina [DCIT], Ketocainum [INN-Latin], Cetocaina [INN-Spanish], UNII-WA1RT89G9X, 1-(2-{2-[Di(propan-2-yl)amino]ethoxy}phenyl)butan-1-one, EINECS 214-131-8, KETOCAINE [WHO-DD], orb1707138, SCHEMBL1341621, CHEMBL2107306, BAA09246, AKOS040741910, CS-6699, DA-54621, HY-101719, NS00079846, Q20706896
Theoretical properties:
molecular_formula: C18H29NO2
molecular_weight: 291.4 g/mol
exact_mass: 291.219829168 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 9
heavy_atom_count: 21
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: KETOCAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ketocaine (INN; brand name Vericaina; former developmental codes Astra 2358 and A-2358) is an amino ether local anesthetic of the butyrophenone family used topically for pain relief. It is marketed in Italy.
Compound: SCHEMBL348948
SMILES: O(c1cc2c(C3C(C4C(C(O)C(C4)O)(C)CC3)CC2)cc1)C5CCCC5
InChIKey: ODYKCPYPRCJXLY-UHFFFAOYSA-N
Synonyms: SCHEMBL348948, DTXSID70862571, Q3927866, 3-(Cyclopentyloxy)estra-1(10),2,4-triene-16,17-diol
Theoretical properties:
molecular_formula: C23H32O3
molecular_weight: 356.5 g/mol
exact_mass: 356.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 26
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C(=C(/C=C/C(=C\C=C\C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C[C@@H](O)CC2(C)C)C)\C)\C)\C)/C)C(C)(C)CC1)C
InChIKey: ZRCXVNZZDQGBQT-XLJQUONUSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of carotenone that is echinenone carrying an additional hydroxy substituent at position 3'. Found in cyanobacteria.
Compound: SCHEMBL1505366
SMILES: O=C(O)c1c(OC)ccc(c1)CN(C(=O)C(N)Cc2c(cc(C(=O)N)cc2C)C)C(c3ncc([nH]3)-c4ccccc4)C
InChIKey: QFNHIDANIVGXPE-UHFFFAOYSA-N
Synonyms: SCHEMBL1505366, CHEMBL3216329, SCHEMBL21048307, SCHEMBL29355910, QFNHIDANIVGXPE-UHFFFAOYSA-N, 5-{[(2S)-2-amino-3-(4-carbamoyl-2,6-dimethylphenyl)-N-[(1S)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]propanamido]methyl}-2-methoxybenzoic acid, BDBM50393720, SB17335, 5-({[2-Amino-3-(4-carbamoyl-2,6-dimethyl-phenyl)-propionyl]-[1-(4-phenyl-1H-imidazol-2-yl)-ethyl]-amino}-methyl)-2-methoxy-benzoic acid
Theoretical properties:
molecular_formula: C32H35N5O5
molecular_weight: 569.6 g/mol
exact_mass: 569.26381923 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 11
heavy_atom_count: 42
topological_polar_surface_area: 165 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An amino acid amide obtained by the formal condensation of the carboxy group of 4-carbamoyl-2,6-dimethyl-<small>L</small>-phenylalanine with the secondary amino group of 2-methoxy-5-({[(1<i>S</i>)-1-(4-phenylimidazol-2-yl)ethyl]amino}methyl)benzoic acid. It has mixed opioid receptor activity and is used for treatment of  irritable bowel syndrome with diarrhoea.
Compound: CHEMBL3319610
SMILES: O=C(N[C@H]1[C@@H]2Oc3c(O)ccc4c3[C@]25[C@](O)([C@H](N(CC6CC6)CC5)C4)CC1)c7[nH]c8ccccc8c7
InChIKey: FANZOSRNSKEJDL-XSGLBDKUSA-N
Synonyms: CHEMBL3319610, N-2'-Indolylnaltrexamine, SCHEMBL19629913, DTXSID901032384, BDBM50625817
Theoretical properties:
molecular_formula: C29H31N3O4
molecular_weight: 485.6 g/mol
exact_mass: 485.23145648 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 36
topological_polar_surface_area: 97.8 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: N-2′-Indolylnaltrexamine (INTA) is an opioid and derivative of β-naltrexamine. This molecule is loosely derived from the classical opioid morphine. This experimental drug candidate is under development as a κ-opioid receptor agonist for pain management with fewer adverse side effects.  Preclinical study in mice showed potent analgesic effects with no tolerance or dependence.  The mice also showed no adverse effects in the conditioned place aversion assay.
Compound: 3-((1R,3R,5S)-8-(2-((S)-N-(Cyclohexylmethyl)-2,3-dihydroxypropanamido)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)benzamide
SMILES: O=C(N)c1cc(ccc1)C2CC3N(CCN(C(=O)C(O)CO)CC4CCCCC4)C(C2)CC3
InChIKey: ATLYLVPZNWDJBW-UHFFFAOYSA-N
Synonyms: 3-((1R,3R,5S)-8-(2-((S)-N-(Cyclohexylmethyl)-2,3-dihydroxypropanamido)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)benzamide, ZMB90448, SB16947, 3-[(1R,5S)-8-[2-[Cyclohexylmethyl(2,3-dihydroxypropanoyl)amino]ethyl]-8-azabicyclo[3.2.1]octan-3-yl]benzamide
Theoretical properties:
molecular_formula: C26H39N3O4
molecular_weight: 457.6 g/mol
exact_mass: 457.29405673 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 33
topological_polar_surface_area: 107 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1-Methylbutyl acetate
SMILES: O=C(OC(CCC)C)C
InChIKey: GQKZRWSUJHVIPE-UHFFFAOYSA-N
Synonyms: 1-Methylbutyl acetate, 2-PENTYL ACETATE, 626-38-0, sec-Amyl acetate, 2-Pentanol, acetate, 2-Acetoxypentane, 2-pentanol acetate, 2-Pentanol, 2-acetate, Acetic acid, 2-pentyl ester, sec-Pentyl acetate, Pentyl acetate, all isomers, Acetic acid, sec-pentyl ester, HSDB 6291, EINECS 210-946-8, sek.Amylester kyseliny octove, sek.Amylester kyseliny octove [Czech], BRN 1721249, SEC-AMYL ETHANOATE, B570113U4Q, PENT-2-YL ETHANOATE, FEMA NO. 4012, 2-PENTYL ACETATE [FHFI], 2-PENTYL ACETATE [HSDB], 4-02-00-00155 (Beilstein Handbook Reference), sek.Amylester kyseliny octove (Czech), 2Acetoxypentane, secAmyl acetate, 2-Pentyl ester of acetic acid, 2Pentyl acetate, 2Pentanol, acetate, 1Methylbutyl acetate, 2-PENTYLACETATE, RefChem:477882, 2Amylester kyseliny octove, sec-Amyl acetate (ACGIH:OSHA), DTXSID601015175, 2-Pentanol, acetate (8CI,9CI), 210-946-8, 633-402-5, pentan-2-yl acetate, 53496-15-4, Acetic acid-2-pentyl ester, 2-Pentyl Acetate (>90% purity), 2-Amylester kyseliny octove, MFCD00027906, 2-Amylester kyseliny octove [Czech], UNII-B570113U4Q, (+/-)-2-PENTYL ACETATE, 2-Pentanyl acetate, 2-Pentyl acetate, 99%, SCHEMBL97889, (+/-)-2-Pentanol acetate, SCHEMBL5317496, SCHEMBL6865020, SCHEMBL7001078, SCHEMBL8570409, DTXSID8052306, SCHEMBL11708644, SCHEMBL27658634, GQKZRWSUJHVIPE-UHFFFAOYSA-, CHEBI:179996, AKOS037643905, UN 1104, AS-40089, DB-054229, DB-314247, NS00019913, Q2180922, InChI=1/C7H14O2/c1-4-5-6(2)9-7(3)8/h6H,4-5H2,1-3H3
Theoretical properties:
molecular_formula: C7H14O2
molecular_weight: 130.18 g/mol
exact_mass: 130.099379685 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Mild, nonresidual
boiling_point: 271.4 °F at 760 mmHg (USCG, 1999)
melting_point: -95.44 °F (USCG, 1999)
density: 0.861 to 0.866 at 68 °F (USCG, 1999)
solubility: Slight (NIOSH, 2024)
flash_point: 89 °F (USCG, 1999)
vapor_pressure: 7 mmHg (NIOSH, 2024)
Descriptions:
pubchem: 2-Pentanol acetate is a carboxylic ester.
wikipedia: Isoamyl acetate, also known as isopentyl acetate, is an ester formed from isoamyl alcohol and acetic acid, with the molecular formula C7H14O2. It is a colorless liquid that is only slightly soluble in water, but very soluble in most organic solvents.  Isoamyl acetate has a strong odor which is described as similar to both banana and pear. Pure isoamyl acetate, or mixtures of isoamyl acetate, amyl acetate, and other flavors in ethanol may be referred to as banana oil or pear oil.
SMILES: O=C(O[C@H](C(=O)N/C(=C\1/N2[C@@H](C2)[C@H]([C@@H]1OC(=O)C)O)/C(=O)N/C(/C(=O)C)=C\O)[C@]3(OC3)C)c4c5c(c(ccc5)C)cc(c4)OC
InChIKey: QIKVYJOCQXXRSJ-PKDLRSQSSA-N
Theoretical properties:
Physical properties:
Descriptions:
SMILES: O=C1C=2C(=O)O[C@@]34C2OC([C@H](O)C3C=CC([C@H](C[C@H]1C)C)=O)[C@H](C)C4
InChIKey: FNEADFUPWHAVTA-PGNOKNLUSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: RefChem:912325
SMILES: O=C(NC1CCC(C)(C)CC1)C(N)CCC(=O)O
InChIKey: VCRGLZYPNNAVRP-UHFFFAOYSA-N
Synonyms: RefChem:912325, 4-amino-5-((4,4-dimethylcyclohexyl)amino)-5-oxopentanoic acid, CR-2249; XY-2401, SCHEMBL5083704, AKOS014217815, SB17042
Theoretical properties:
molecular_formula: C13H24N2O3
molecular_weight: 256.34 g/mol
exact_mass: 256.17869263 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 18
topological_polar_surface_area: 92.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 1025725-91-0
SMILES: N1(Cc2c3c(ccc(c3)C)n(c2CC1)CCc4ccccc4)C
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Synonyms: 1025725-91-0, AVN-101, AVN-101 free base, 6MHR5IV28S, UNII-6MHR5IV28S, 2,3,4,5-Tetrahydro-2,8-dimethyl-5-phenethyl-1H-pyrido(4,3-b)indole, 1H-Pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2,8-dimethyl-5-(2-phenylethyl)-, 2,3,4,5-Tetrahydro-2,8-dimethyl-5-(2-phenylethyl)-1H-pyrido(4,3-b)indole, 2,3,4,5-tetrahydro-2,8-dimethyl-5-phenethyl-1H-pyrido[4,3-b]indole, RefChem:115795, Maritupirdine, 2,8-Dimethyl-5-phenethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole, AVN-101 free, CHEMBL592752, 2,8-dimethyl-5-(2-phenylethyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole, Maritupirdina, maritupirdine [INN], orb1737887, SCHEMBL3717876, SCHEMBL30149466, IBUHDDLETPJVGP-UHFFFAOYSA-N, DTXSID901032403, BDBM50305263, 2,?8-?dimethyl-?5-?phenethyl-?2,?3,?4,?5-?tetrahydro-?1H-?pyrido[4,?3-?b]?indole, CD-0080045, CS-0063584, Q20707794, 2,8-imethyl-5-henethyl-2,3,4,5-etrahydro-1H-yrido[4,3-]ndole, 2,8-dimethyl-5-(2-phenylethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole, 2,3,4,5-Tetrahydro-2,8-Dimethyl-5-Phenetyl-1H-Pyrido(4,3-B)Indole [WHO-DD]
Theoretical properties:
molecular_formula: C21H24N2
molecular_weight: 304.4 g/mol
exact_mass: 304.193948774 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 23
topological_polar_surface_area: 8.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MARITUPIRDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Maritupirdine (developmental code name AVN-101), a close structural analogue of latrepirdine, is a selective 5-HT6 receptor antagonist which is under development by Avineuro Pharmaceuticals for the treatment of Alzheimer's disease and anxiety disorders. As of November 2013, it was in phase II clinical trials for these indications. 
It was approved in Russia on May 31, 2023 under the brand name Aviandr for the treatment of generalized anxiety disorder, mild-to-moderate anxiety conditions (stress reactions and adjustment disorders) and anxiety after COVID-19.
Compound: Stenusin
SMILES: N1(CC(CCC1)CC(CC)C)CC
InChIKey: DYZADDXQHPDPNW-UHFFFAOYSA-N
Synonyms: Stenusin, 1-ethyl-3-(2-methylbutyl)piperidine, Stenusine, 54985-88-5, N-Ethyl-3-(2-methylbutyl)piperidine, DTXSID40970334, RefChem:185555, DTXCID001397866, N-ethyl-3-(2-methylbutyl)-piperidine, Piperidine, 1-ethyl-3-(2-methylbutyl)-, CHEBI:194461, DB-322841, Q21099611
Theoretical properties:
molecular_formula: C12H25N
molecular_weight: 183.33 g/mol
exact_mass: 183.198699802 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 13
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-ethyl-3-(2-methylbutyl)piperidine is a member of the class of piperidines that is piperidine substituted by ethyl and 2-methylbutyl groups at positions 1 and 3, respectively. It is a piperidine alkaloid and a tertiary amino compound.
chebi: A member of the class of piperidines that is piperidine substituted by ethyl and 2-methylbutyl groups at positions 1 and 3, respectively.
wikipedia: Stenusin is a piperidine alkaloid molecule synthesized by rove beetles of the genus Stenus. By lowering its abdomen and releasing stenusin, this genus of rove beetle are able to quickly escape predators through a process called skimming. Skimming is caused by the low surface tension of stenusin, which rapidly spreads over water surfaces when emitted and allows the beetle to glide away from danger.
Compound: SCHEMBL7036767
SMILES: O=C(N(N(C)C)C)C1(CN(C(=O)C(NC(=O)C(N)(C)C)Cc2c3c(cccc3)[nH]c2)CCC1)Cc4ccccc4
InChIKey: VQPFSIRUEPQQPP-UHFFFAOYSA-N
Synonyms: SCHEMBL7036767, HMS5084A07, DA-35327, 2-amino-N-[1-[3-benzyl-3-[dimethylamino(methyl)carbamoyl]piperidin-1-yl]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-2-methylpropanamide
Theoretical properties:
molecular_formula: C31H42N6O3
molecular_weight: 546.7 g/mol
exact_mass: 546.33183922 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 9
heavy_atom_count: 40
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: drimane
SMILES: [C@]12([C@H](C(CCC1)(C)C)CC[C@@H]([C@@H]2C)C)C
InChIKey: CVRSZZJUWRLRDE-PWNZVWSESA-N
Synonyms: drimane, 5951-58-6, B6L7EVH458, CHEBI:36474, Naphthalene, decahydro-1,2,5,5,8a-pentamethyl-, stereoisomer, RefChem:135803, (4aR,5S,6S,8aS)-1,1,4a,5,6-pentamethyldecahydronaphthalene, 1,1,4a,5,6-pentamethyldecalin, (1S,2S,4aS,8aR)-1,2,5,5,8a-pentamethyl-1,2,3,4,4a,6,7,8-octahydronaphthalene, orb1986096, SCHEMBL23409668, DTXSID601356862, AKOS040751641, Q5814281, (4AR,5S,6S,8AS)-DECAHYDRO-1,1,4A,5,6-PENTAMETHYLNAPHTHALENE, NAPHTHALENE, DECAHYDRO-1,1,4A,5,6-PENTAMETHYL-, (4AR-(4A.ALPHA.,5.ALPHA.,6.ALPHA.,8A.BETA.))-
Theoretical properties:
molecular_formula: C15H28
molecular_weight: 208.38 g/mol
exact_mass: 208.219100893 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 15
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Drimane is a sesquiterpene and a terpenoid fundamental parent.
wikipedia: Drimane is a bicyclic sesquiterpene. It is the parent structure of many natural products with various biological activity.
Among the notable drimanes are:

Polygodial, found in several different plants
Multiple compounds found in several members of the family Canellaceae
Compound: 6-EAPB
SMILES: o1c2c(ccc(c2)CC(NCC)C)cc1
InChIKey: MIRNYUKRRZFBOI-UHFFFAOYSA-N
Synonyms: 6-EAPB, LWB2M746C9, 1-(1-benzofuran-6-yl)-N-ethylpropan-2-amine, (1-(benzofuran-6-yl)-N-ethylpropan-2-amine), DTXSID001010103, N-ETHYL-.ALPHA.-METHYL-6-BENZOFURANETHANAMINE, 6-BENZOFURANETHANAMINE, N-ETHYL-.ALPHA.-METHYL-, (1-(1-BENZOFURAN-6-YL)PROPAN-2-YL)(ETHYL)AMINE, RefChem:104572, DTXCID001436523, 6-BENZOFURANETHANAMINE, N-ETHYL-ALPHA-METHYL-, N-ETHYL-ALPHA-METHYL-6-BENZOFURANETHANAMINE, 1632539-47-9, UNII-LWB2M746C9, 1-(benzofuran-6-yl)-N-ethylpropan-2-amine, SCHEMBL27197707, SCHEMBL30457781, FB138075, PD046181, NS00068014, 6-EAPB; 6-Benzofuranethanamine, N-ethyl-a-methyl-; N-Ethyl-a-methyl-6-benzofuranethanamine; 1-(Benzofuran-6-yl)-N-ethyl-propan-2-amine; 6-EAPB
Theoretical properties:
molecular_formula: C13H17NO
molecular_weight: 203.28 g/mol
exact_mass: 203.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 15
topological_polar_surface_area: 25.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: 6-EAPB, also known as 1-(benzofuran-6-yl)-N-ethylpropan-2-amine, is a potentially psychedelic and potentially entactogenic drug of the benzofuran class; it is structurally related to 6-APB and MDMA.