JAZL/ChemGist-CHON huggingface dataset:
Compound: tritriacontanoic acid
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: HQRWEDFDJHDPJC-UHFFFAOYSA-N
Synonyms: tritriacontanoic acid, Psyllic acid, 38232-03-0, Ceromelissic acid, 5LSY5B2356, DTXSID90959174, RefChem:1100554, DTXCID201387061, 8063-16-9, PSYLLIUM, C33:0, tritriacontanoicacid, PYSSLOSTEARIC ACID, UNII-5LSY5B2356, SCHEMBL7647614, SCHEMBL9615681, CHEBI:165446, HQRWEDFDJHDPJC-UHFFFAOYSA-N, LMFA01010033, FA 33:0, YP58645, FA(33:0), Q2823315
Theoretical properties:
molecular_formula: C33H66O2
molecular_weight: 494.9 g/mol
exact_mass: 494.50628134 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 31
heavy_atom_count: 35
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Psyllic acid is a very long-chain fatty acid.
wikipedia: Psyllic acid (also psyllostearic acid, tritriacontanoic acid or ceromelissic acid) is a saturated fatty acid.  The rare fatty acid occurs in insect waxes, in the wax of wax scale insects, in the propolis of bees and bumblebees and in a few plants.  Its name is derived from the alder leaf flea (Psylla alni).
Compound: DOTRIACONTANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: ICAIHSUWWZJGHD-UHFFFAOYSA-N
Synonyms: DOTRIACONTANOIC ACID, Lacceroic acid, Lacceric acid, 3625-52-3, C32:0, PB0234915O, CHEBI:76215, DTXSID30189791, RefChem:920638, DTXCID90112282, CHEMBL1917282, UNII-PB0234915O, n-dotriacontanoic acid, SCHEMBL196790, BDBM50357391, LMFA01010032, FA 32:0, DB-254600, Q2823259
Theoretical properties:
molecular_formula: C32H64O2
molecular_weight: 480.8 g/mol
exact_mass: 480.49063128 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 30
heavy_atom_count: 34
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dotriacontanoic acid is a straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid. It has a role as a metabolite. It is an ultra-long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a dotriacontanoate.
chebi: A straight-chain saturated fatty acid that is dotriacontane in which one of the methyl groups has been oxidised to the corresponding carboxylic acid.
chembl: DOTRIACONTANOIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Lacceroic acid (or dotriacontanoic acid) is a saturated fatty acid.
Compound: Dihydrosanguinarine
SMILES: O1c2c3c(-c4c(c5c(cc6OCOc6c5)cc4)N(C3)C)ccc2OC1
InChIKey: CIUHLXZTZWTVFL-UHFFFAOYSA-N
Synonyms: Dihydrosanguinarine, 3606-45-9, dihydro-sanguinarine, 3H1ZKG80F7, CHEBI:17209, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, DTXSID00189627, 13,14-Dihydro-13-methyl-[1,3]benzodioxolo[5,6-c]-1,3-dioxolo[4,5-i]phenanthridine, 13-methyl-13,14-dihydro-2H,10H-[1,3]dioxolo[4,5-i][1,3]dioxolo[4',5':4,5]benzo[1,2-c]phenanthridine, 13,14-Dihydro-13-methyl-(1,3)benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13-methyl-13,14-dihydro-2H,10H-(1,3)dioxolo(4,5-i)(1,3)dioxolo(4',5':4,5)benzo(1,2-c)phenanthridine, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo(11.11.0.02,10.04,8.014,22.017,21)tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, RefChem:133928, DTXCID60112118, 807-649-6, 13,14-Dihydrosanguinarine, Dihydro Sanguinarine, dihydroavicine, Hydrosanguinarine, UNII-3H1ZKG80F7, 3arv, 3lle, Dihydrosanquinarine, 3as0, SCHEMBL420383, CHEMBL465678, orb1302290, HY-N0902, BDBM50286637, MFCD00872066, MSK179702, AKOS030526138, CS-3819, EBC-616628, FD74365, (1,3)Benzodioxolo(5,6-c)-1,3-dioxolo(4,5-i)phenanthridine, 13,14-dihydro-13-methyl-, AC-34693, DA-52553, MS-25022, NS00094596, C05191, F17675, Q347588, Dihydrosanguinarinedihydroavicine; Dihydro Sanguinarine, 13, 14-dihydro-13-methyl-[1, 3]benzodioxolo[5, 6-c]-1, 3-dioxolo[4, 5-i]phenanthridine, 13-Methyl-13,14-dihydro-2H,10H-[1,3]benzodioxolo[5,6-c][1,3]dioxolo[4,5-i]phenanthridine, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10.0^{4,8.0^{14,22.0^{17,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene, 24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.0^{2,10}.0^{4,8}.0^{14,22}.0^{17,21}]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaene
Theoretical properties:
molecular_formula: C20H15NO4
molecular_weight: 333.3 g/mol
exact_mass: 333.10010796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 25
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dihydrosanguinarine is a benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine. It has a role as a metabolite and an antifungal agent. It derives from a hydride of a sanguinarine.
chebi: A benzophenanthridine alkaloid obtained by selective hydrogenation of the 13,14-position of sanguinarine.
chembl: DIHYDROSANGUINARINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dihydrosanguinarine is an alkaloid found in the herbs Corydalis adunca and Lamprocapnos spectabilis. It gets its name from the Sanguinaria canadensis plant in the poppy family Papaveraceae in which it is also found.
Compound: HENTRIACONTANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: ONLMUMPTRGEPCH-UHFFFAOYSA-N
Synonyms: HENTRIACONTANOIC ACID, 38232-01-8, B8P9L2CU4E, C31:0, DTXSID40191623, RefChem:783527, DTXCID80114114, HENTRIACONTANOICACID, Hentriacontylic acid, Henatriacontylic acid, UNII-B8P9L2CU4E, Hentriacontanoic acid, >=99%, orb2944087, SCHEMBL1803770, CHEBI:165441, ONLMUMPTRGEPCH-UHFFFAOYSA-N, LMFA01010031, MFCD00057832, FA 31:0, HY-134658, CS-0146853, NS00124114, Q2823265, 95DAEF70-82C4-458D-A99A-B46BFF108A3B, Melissic acid, HENTRIACONTANOIC ACID, H5889_SIGMA, MolPort-003-941-682, CID37982, LMFA01010031, 95DAEF70-82C4-458D-A99A-B46BFF108A3B, 38232-01-8
Theoretical properties:
molecular_formula: C31H62O2
molecular_weight: 466.8 g/mol
exact_mass: 466.47498122 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 29
heavy_atom_count: 33
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hentriacontanoic acid is a very long-chain fatty acid.
wikipedia: Hentriacontylic acid (also hentriacontanoic acid, henatriacontylic acid, or henatriacontanoic acid) is a carboxylic saturated fatty acid.
Compound: SCHEMBL2154136
SMILES: O=C1O[C@@H]2[C@H](OC(=O)c3c(c(O)c(O)c(c3)O)-c4c5C(O[C@@H]2[C@H]6OC(=O)c7c([C@@H]6c8c9O[C@H](c%10cc(O)c(O)cc%10)[C@@H](O)Cc9c(O)cc8O)c(O)c(O)c(c7-c5c(O)c(O)c4O)O)=O)COC(c%11c(-c%12c1cc(O)c(c%12O)O)c(O)c(O)c(O)c%11)=O
InChIKey: DRHVFLXLYQESEQ-ODYVANGTSA-N
Synonyms: SCHEMBL2154136
Theoretical properties:
molecular_formula: C56H38O31
molecular_weight: 1206.9 g/mol
exact_mass: 1206.13970441 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 20
hydrogen_bond_acceptor_count: 31
rotatable_bond_count: 2
heavy_atom_count: 87
topological_polar_surface_area: 545 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C(O)CCC/C=C(\c1cnccc1)/c2cc(N/C(=N/C(C)(C)C)/NC#N)ccc2
InChIKey: XUTLOCQNGLJNSA-JAIQZWGSSA-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: 5-Ethynyl-2'-deoxyuridine
SMILES: O=c1n(cc(C#C)c([nH]1)=O)[C@@H]2O[C@H](CO)[C@H](C2)O
InChIKey: CDEURGJCGCHYFH-DJLDLDEBSA-N
Synonyms: 5-Ethynyl-2'-deoxyuridine, 61135-33-9, 2'-Deoxy-5-ethynyluridine, Uridine, 2'-deoxy-5-ethynyl-, G373S00W2J, DTXSID20976652, RefChem:102591, DTXCID101404022, 5-Ethynyl-2'-dU, MFCD01675687, EdU (5-ethynyl-2'-deoxyuridine), EdU (ethynyldeoxyuridine), EDU, 5-ethynyl-1-((2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)pyrimidine-2,4(1H,3H)-dione, 5-Ethynyl-2'-deoxyuridine (EdU), 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione, 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,3,4-tetrahydropyrimidine-2,4-dione, 5-ethynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione, 5-ethynyl-2-deoxyuridine, 5-Ethynyl-2'-deoxyuridine(EdU), UNII-G373S00W2J, 5-Ethynyl-dUrd, EdU, 5-EdU, 2'-Deoxy-5-ethynyluridine, BRN 0756841, 5-EdU, 2'deoxy-5-ethynyluridine, orb64972, SCHEMBL868882, 5-Ethynyl-2a(2)-deoxyuridine, CHEMBL222932, orb1307577, orb1734893, orb1734894, orb1734895, CDEURGJCGCHYFH-DJLDLDEBSA-N, CHEBI:232486, GLXC-26691, s1661, AKOS024462948, NE08701, AC-32360, AS-59368, BP-54302, SY076467, HY-118411, CS-0065850, C75857, 5-Ethynyl-2'-deoxyuridine, (EdU), AldrichCPR, F463473, 5-Ethynyl-2 inverted exclamation mark -deoxyuridine, Q4639590, 1-(2-Deoxy-beta-D-erythro-pentofuranosyl)-5-ethynyl-4-hydroxypyrimidin-2(1H)-one
Theoretical properties:
molecular_formula: C11H12N2O5
molecular_weight: 252.22 g/mol
exact_mass: 252.07462149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 18
topological_polar_surface_area: 99.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-ethynyl-2'-deoxyuridine is a pyrimidine 2'-deoxyribonucleoside having eniluracil as the nucleobase. It is functionally related to an eniluracil.
chebi: A pyrimidine 2'-deoxyribonucleoside having eniluracil as the nucleobase.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 5-Ethynyl-2′-deoxyuridine (EdU) is a thymidine analogue which is incorporated into the DNA of dividing cells.  EdU is used to assay DNA synthesis in cell culture and detect cells in embryonic, neonatal and adult animals which have undergone DNA synthesis. Whilst at high doses it can be cytotoxic, this molecule is now widely used to track proliferating cells in multiple biological systems.
EdU-labelling allows cells to be isolated without denaturing DNA, allowing researchers to determine the transcriptional profile of cells. This approach has been used to assess transcription in neuronal cells and tissues that have recently divided either in vitro or in vivo.
SMILES: O(c1ccc(/N=C(/Nc2ccc(OCC)cc2)\C)cc1)CC
InChIKey: QXDAEKSDNVPFJG-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PHENACAINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Diphepanol
SMILES: OC(c1ccccc1)(c2ccccc2)C(N3CCCCC3)C
InChIKey: ZOCMPVMKPVJTEP-UHFFFAOYSA-N
Synonyms: Diphepanol, 510-07-6, V4WZF2T3Y5, DTXSID70965273, 1,1-Diphenyl-2-piperidinopropan-1-ol, difepanol, RefChem:917083, beta-methyl-alpha,alpha-diphenyl-1-piperidineethanol, DTXCID601392945, 208-108-1, 1,1-diphenyl-2-piperidin-1-ylpropan-1-ol, UNII-V4WZF2T3Y5, 1,1-diphenyl-2-(piperidin-1-yl)propan-1-ol, EINECS 208-108-1, SCHEMBL364905, alpha,alpha-Diphenyl-beta-methyl-1-piperidineethanol, beta-Methyl-alpha,alpha-diphenylpiperidine-1-ethanol, NIOSH/TM8742000, NS00005045, TM87420000, Q5279749, 1-Piperidineethanol, alpha,alpha-diphenyl-beta-methyl-, 1-PIPERIDINEETHANOL, .BETA.-METHYL-.ALPHA.,.ALPHA.-DIPHENYL-
Theoretical properties:
molecular_formula: C20H25NO
molecular_weight: 295.4 g/mol
exact_mass: 295.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 22
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Diphepanol is a cough suppressant (antitussive).
Compound: Nafenopin
SMILES: O=C(O)C(Oc1ccc(C2c3c(cccc3)CCC2)cc1)(C)C
InChIKey: XJGBDJOMWKAZJS-UHFFFAOYSA-N
Synonyms: Nafenopin, 3771-19-5, Melipan, Nafenoic acid, Nafenopine, TPIA, SU-13437, Nafenopinum, Ciba 13437 SU, nafenopina, DTXSID8020911, CH 13437, C 13437 SU, SU 13437, CH 13-437, 093W78U96W, 2-Methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propionic acid, DTXCID40911, Propanoic acid, 2-methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)-, 2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthalenyl)phenoxy)propanoic acid, 2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propanoic acid, alpha-Methyl-alpha-(p-1,2,3,4-tetrahydronaphth-1-ylphenoxy)propionic acid, Propionic acid, 2-methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)-, Acid, Nafenoic, 2-methyl-2-[p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy]propionic acid, CH13437, SU13,437, SU 13,437, RefChem:389137, CHEBI:7449, 2-Methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid, 2-methyl-2-[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy]propanoic acid, MFCD00865724, NCGC00160353-01, 2-methyl-2-(4-tetralin-1-ylphenoxy)propanoic acid, Nafenopino, Nafenopine [INN-French], Nafenopinum [INN-Latin], Nafenopino [INN-Spanish], CCRIS 421, Nafenopin [USAN:INN:BAN], BRN 2005820, CH-13437, UNII-093W78U96W, NAFENOPIN [INN], Nafenopin (USAN/INN), NAFENOPIN [IARC], NAFENOPIN [USAN], SCHEMBL184232, orb1699874, CHEMBL1909070, CHEBI:77649, Tox21_111758, 2-methyl-2-{[4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl]oxy}propanoic acid, AKOS000280603, AKOS027425187, 2-methyl-2-(4-(1,2,3,4-tetrahydronaphthalen-1-yl)phenoxy)propanoic acid; 2-Methyl-2-(4-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propanoic acid; 2-Methyl-2-(p-(1,2,3,4-tetrahydro-1-naphthyl)phenoxy)propionic acid; alpha-Methyl-alpha-(p-1,2,3,4-tetrahydronaphth-1-ylphenoxy)propionic acid; BRN 2005820; C 13437 SU, AS-56090, CAS-3771-19-5, CS-0104633, D05102, S12098, SR-01000945048, Q6958167, SR-01000945048-1
Theoretical properties:
molecular_formula: C20H22O3
molecular_weight: 310.4 g/mol
exact_mass: 310.15689456 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 243 to 244 °F (NTP, 1992)
Descriptions:
pubchem: Nafenopin can cause cancer according to an independent committee of scientific and health experts.
chebi: A monocarboxylic acid that is 2-hydroxy-2-methylpropanoic acid in which ther tertiary hydroxy group has been converted into the corresponding <em>p</em>-(1,2,3,4-tetrahydronaphthalen-1-yl)phenyl ether.
chembl: NAFENOPIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nafenopin is a hypolipidemic agent.
Compound: APTAZAPINE
SMILES: N12c3c(cccc3)Cn4c(C1CN(C)CC2)ccc4
InChIKey: MNHDDERDSNZCCK-UHFFFAOYSA-N
Synonyms: APTAZAPINE, 71576-40-4, Aptazapina, Aptazapinum, CGS-7525A FREE BASE, 240J927J1R, DTXSID40868020, 1,3,4,14b-tetrahydro-2-methyl-10H-pyrazino-(1,2-a)pyrrolo(2,1-c)(1,4)benzodiazepine, RefChem:113558, DTXCID80816161, 2H,10H-Parazino(1,2-a)pyrrolo(2,1-c)(1,4)benzodiazepine,1,3,4,14b-tetrahydro-2-methyl-, 17-methyl-6,14,17-triazatetracyclo(12.4.0.02,?.0?,13)octadeca-2,4,8(13),9,11-pentaene, Aptazapine [INN], Aptazap, Aptazapinum [Latin], Aptazapina [Spanish], CGS 7525 A, UNII-240J927J1R, 17-methyl-6,14,17-triazatetracyclo[12.4.0.02,6.08,13]octadeca-2,4,8,10,12-pentaene, CHEMBL336712, SCHEMBL2110080, MNHDDERDSNZCCK-UHFFFAOYSA-N, DB09305, 2-Methyl-1,3,4,14b-tetrahydro-2H,10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine, Q4782211, 2-methyl-1,2,4,14b-tetrahydro-10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4 ]benzodiazepine, 2-methyl-1,3,4,14b-tetrahydro-10H--pyrazino[1,2-a]pyrrolo[2,1-c][1,4]-benzodiazepine, 2-methyl-1,3,4,14b-tetrahydro-10H--pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine, 2-methyl-1,3,4,14b-tetrahydro-10H-pyrazino[1,2-a]pyrrolo[2,1-c][ 1,4]benzodiazepine, 2-methyl-1,3,4,14b-tetrahydro-10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]-benzodiazepine, 2-methyl-1,3,4,14b-tetrahydro-10H-pyrazino[1,2-a]pyrrolo[2,1-c][1,4]benzodiazepine, (+/-)-1,3,4,14B-TETRAHYDRO-2-METHYL-2H,10H-PYRAZINO(1,2-A)PYRROLO(2,1-C)(1,4)BENZODIAZEPINE, 2H,10H-Parazino(1,2-a)pyrrolo(2,1-c)(1,4)benzodiazepine, 1,3,4,14b-tetrahydro-2-methyl-, 2H,10H-PYRAZINO(1,2-A)PYRROLO(2,1-C)(1,4)BENZODIAZEPINE, 1,3,4,14B-TETRAHYDRO-2-METHYL-, (+/-)-
Theoretical properties:
molecular_formula: C16H19N3
molecular_weight: 253.34 g/mol
exact_mass: 253.157897619 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 19
topological_polar_surface_area: 11.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: APTAZAPINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Aptazapine (developmental code name CGS-7525A) is a tetracyclic antidepressant (TeCA) that was assayed in clinical trials for the treatment of depression in the 1980s but was never marketed. It is a potent α2-adrenergic receptor antagonist with about 10 times the strength of the related compound mianserin and has also been shown to act as a 5-HT2 receptor antagonist and H1 receptor inverse agonist, while having no significant effects on the reuptake of serotonin or norepinephrine. Based on its pharmacological profile, aptazapine may be classified as a noradrenergic and specific serotonergic antidepressant (NaSSA).
Compound: TRIACONTANOIC ACID
SMILES: O=C(O)CCCCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIKey: VHOCUJPBKOZGJD-UHFFFAOYSA-N
Synonyms: TRIACONTANOIC ACID, Melissic acid, 506-50-3, n-Triacontanoic acid, 1-Triacontanoic acid, myricic acid, triacontoic acid, Triacontansaeure, HLT2OTQ105, CH3-[CH2]28-COOH, EINECS 208-042-3, NSC 53832, NSC-53832, C30:0, DTXSID7075052, CHEBI:31003, CH3-(CH2)28-COOH, nTriacontanoic acid, 1Triacontanoic acid, RefChem:899015, DTXCID2040864, 208-042-3, MFCD00002813, Melissic acid,synthetic, TRIACONTANOICACID, UNII-HLT2OTQ105, Melissinsaure, myricyl acid, Melissic acid A, Melissic acid, >=98%, SCHEMBL133806, orb1299210, SCHEMBL6343559, HY-N8451, NSC53832, LMFA01010030, MSK159774, AKOS003367977, EBC-617304, FA 30:0, AS-57048, FA(30:0), SY051995, DB-257150, CS-0144272, M0595, NS00013844, ST45024132, T72541, Q420731, 0A718695-87D8-4BEA-B629-727FBD395462
Theoretical properties:
molecular_formula: C30H60O2
molecular_weight: 452.8 g/mol
exact_mass: 452.45933115 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 28
heavy_atom_count: 32
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 93.5 - 94 °C
Descriptions:
pubchem: Triacontanoic acid is a C30, very long straight-chain, saturated fatty acid. It is an ultra-long-chain fatty acid and a straight-chain saturated fatty acid. It is a conjugate acid of a triacontanoate.
chebi: A C<small><sub>30</sub></small>, very long straight-chain, saturated fatty acid.
wikipedia: Melissic acid (or triacontanoic acid) is the organic compound with the formula CH3(CH2)28CO2H. It is classified as a very long chain fatty acid, a subset of saturated fatty acids.  It is a white solid that is soluble in organic solvents.  Melissic acid gets its name from the Greek word melissa meaning bee, since it was found in beeswax.
Compound: GLYCOLONITRILE
SMILES: OCC#N
InChIKey: LTYRAPJYLUPLCI-UHFFFAOYSA-N
Synonyms: GLYCOLONITRILE, Hydroxyacetonitrile, 2-Hydroxyacetonitrile, Cyanomethanol, 107-16-4, Glycolic nitrile, Formaldehyde cyanohydrin, Glyconitrile, Glycollonitrile, 2-Hydroxyethanenitrile, Hydroxymethylnitrile, Hydroxyactonitrile, Acetonitrile, hydroxy-, Glykolonitril, Methylene cyanohydrin, USAF A-8565, Hydroxymethylkyanid, Hydroxyazetonitril, alpha-Hydroxymethylcyanide, Acetonitrile, 2-hydroxy-, ZCI474BE63, Formaldehyde, cyanohydrin, NSC-1790, HYDROXYMETHYL CYANIDE, DTXSID3025417, CHEBI:137685, cyanohydrin formaldehyde, RefChem:143919, ALPHA-HYDROXYACETONITRILE, DTXCID405417, 203-469-1, NSC 1790, HOCH2CN, Glykolonitril [Czech], Hydroxyazetonitril [German], Hydroxymethylkyanid [Czech], CCRIS 4655, HSDB 2123, EINECS 203-469-1, BRN 0605328, UNII-ZCI474BE63, AI3-23958, hydroxyl-acetonitrile, Formaldehyde Cyanhydrin, WLN: Q1CN, SCHEMBL20767, SCHEMBL23325, GLYCOLONITRILE [HSDB], 4-03-00-00598 (Beilstein Handbook Reference), SCHEMBL200596, SCHEMBL3930396, SCHEMBL5112064, SCHEMBL8982972, NSC1790, GLYCOLONITRILE in 50% Water, .ALPHA.-HYDROXYMETHYLCYANIDE, Glycolonitrile, 55 wt. % in H2O, MFCD00042731, AKOS015914931, BP-10057, H0191, NS00023444, Q25807, Glycolonitrile (Solution in Water) (Stabilized with H2SO4) >90%, Glycolonitrile (ca. 52% in Water, ca. 9.7mol/L) (stabilized with H2SO4)
Theoretical properties:
molecular_formula: C2H3NO
molecular_weight: 57.05 g/mol
exact_mass: 57.021463719 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 44 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS, WATER-WHITE, OILY LIQUID
color: COLORLESS, WATER-WHITE, OILY LIQUID
odor: Odorless
boiling_point: 361 °F at 760 mmHg with slight decomposition (EPA, 1998)
melting_point: Less than -98 °F (EPA, 1998)
density: 1.1 at 66 °F (NIOSH, 2024) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 68 °F (NTP, 1992)
flash_point: greater than 200 °F (NTP, 1992)
vapor_pressure: 1 mmHg at 145.4 °F (EPA, 1998)
Descriptions:
pubchem: Glycolonitrile is an cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group.
chebi: An cyanohydrin that is acetonitrile in which one of the hydrogens has been replaced by a hydroxy group.
wikipedia: Glycolonitrile, also called hydroxyacetonitrile or formaldehyde cyanohydrin, is the organic compound with the structure HOCH2CN. It is the simplest cyanohydrin, being derived from formaldehyde. It is a colourless liquid that dissolves in water and ether, and is useful in production of several industrially important chemicals. Because glycolonitrile decomposes readily into formaldehyde and hydrogen cyanide, it is listed as an extremely hazardous substance. In January 2019, astronomers reported the detection of glycolonitrile, another possible building block of life among other such molecules, in outer space.