JAZL/ChemGist-CHON huggingface dataset:
Compound: Apoatropine
SMILES: O=C(OC1CC2N(C)C(C1)CC2)C(c3ccccc3)=C
InChIKey: WPUIZWXOSDVQJU-UHFFFAOYSA-N
Synonyms: Apoatropine, Atropamine, Apohyoscyamine, Atropyltropeine, Apohyoscyamin, (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 2-phenylprop-2-enoate, DTXSID801023633, (8-methyl-8-azabicyclo(3.2.1)octan-3-yl) 2-phenylprop-2-enoate, Benzeneacetic acid, alpha-methylene-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-, RefChem:1077143, DTXCID101507949, 207-906-7, 3B4C10J0BP, 500-55-0, Apoatropin, Atropamin, Benzeneacetic acid, alpha-methylene-, (3-endo)-8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, Atropine - H2O, CHEBI:2780, SCHEMBL21940586, DTXSID70871704, Apoatropin; Apohyoscyamin; Apohyoscyamine; Atropamin; Atropamine; Atropyltropeine, Benzeneacetic acid, .alpha.-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester, endo-, WPUIZWXOSDVQJU-UHFFFAOYSA-N, FS-6665, IA181919, NS00043038, 8-Methyl-8-azabicyclo[3.2.1]oct-3-yl atropate #, Q25099870, 1-.alpha.-H,5-.alpha.-H-Tropan-3-.alpha.-ol, atropate, 8-methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylacrylate, 8-Methyl-8-azabicyclo[3.2.1]octan-3-yl 2-phenylprop-2-enoate, Propenoic acid, 2-phenyl-, 8-methyl-8-azabicyclo[3.2.1]octan-3-yl ester, Benzeneacetic acid, .alpha.-methylene-, 8-methyl-8-azabicyclo[3.2.1]oct-3-yl este, Benzeneacetic acid, a-methylene-,(3-endo)-8-methyl-8-azabicyclo[3.2.1]oct-3-yl ester
Theoretical properties:
molecular_formula: C17H21NO2
molecular_weight: 271.35 g/mol
exact_mass: 271.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Apoatropine is a monocarboxylic acid.
wikipedia: Apoatropine (atropatropine) is a member of class of tropane alkaloids. Chemically, it is an ester formed from tropine and atropic acid.  Apoatropine can be found in plants of family Solanaceae. It is a bitter crystalline alkaloid. Examples of related tropane alkaloids include atropine, hyoscyamine, and hyoscine. Though apoatropine is found in various plants, it can also be prepared by the dehydration of atropine using nitric acid . Apoatropine is used as a pigment.
Compound: Belladonnine
SMILES: O=C(OC1CC2N(C)C(C1)CC2)[C@]3(c4c(cccc4)[C@@H](C(=O)OC5CC6N(C)C(C5)CC6)CC3)c7ccccc7
InChIKey: GERIGMSHTUAXSI-KZYONXTKSA-N
Synonyms: Belladonnine, Tropyl isatropate, 510-25-8, bis(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate, DTXSID10965277, bis(8-methyl-8-azabicyclo(3.2.1)octan-3-yl) (1S,4S)-4-phenyl-2,3-dihydro-1H-naphthalene-1,4-dicarboxylate, RefChem:1077784, DTXCID40222305, 1DF50P9K2I, Ditropyl isatropate, Isatropylditropeine, CHEBI:3006, orb2279458, AKOS040734815, Q25099886
Theoretical properties:
molecular_formula: C34H42N2O4
molecular_weight: 542.7 g/mol
exact_mass: 542.31445783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 40
topological_polar_surface_area: 59.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Belladonnine is a member of naphthalenes and a carbonyl compound.
wikipedia: Belladonnine is a member of class of tropane alkaloids. Belladonnine can be found in plants of family Solanaceae. Is the cyclized dimer of apoatropine, dimer of atropic acid belladonnic, N CH3 tropine belladonnate. Commercially available preparations called "belladonnine" are sometimes a mixture of this chemical with atropine.
Compound: bis(2-propylheptyl)phthalate
SMILES: O=C(OCC(CCCCC)CCC)c1c(C(=O)OCC(CCCCC)CCC)cccc1
InChIKey: MTYUOIVEVPTXFX-UHFFFAOYSA-N
Synonyms: bis(2-propylheptyl)phthalate, di(2-propylheptyl)phthalate, RefChem:411099, di-(2-propylheptyl)phthalate, Bis(2-propylheptyl) phthalate, 53306-54-0, Di-2-propylheptyl Phthalate, bis(2-propylheptyl) benzene-1,2-dicarboxylate, 1,2-Benzenedicarboxylic acid, bis(2-propylheptyl) ester, Bis-(2-propylheptyl) phthalate, NSC 17071, di(2-propylheptyl) phthalate, EINECS 258-469-4, Phthalic Acid Bis(2-propylheptyl)ester, Phthalic acid, bis-2-propylheptyl ester, 1,2-Benzenedicarboxylicacid, 1,2-bis(2-propylheptyl) ester, EC 258-469-4, SCHEMBL434343, di-(2-propylheptyl) phthalate, 1, bis(2-propylheptyl) ester, di-(2-propyl heptyl) phthalate, DTXSID5052173, SCHEMBL29439073, 1,2-Benzenedicarboxylic Acid 1,2-Bis(2-propylheptyl)ester, 1,2-Benzenedicarboxylic acid, 1,2-bis(2-propylheptyl) ester, NSC17071, NSC-17071, Phthalic acid, bis-2-propylheptyl ester 100 microg/mL in Acetonitrile, AKOS028108536, FB18681, DB-326062, NS00008091, F71197, 258-469-4
Theoretical properties:
molecular_formula: C28H46O4
molecular_weight: 446.7 g/mol
exact_mass: 446.33960994 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 20
heavy_atom_count: 32
topological_polar_surface_area: 52.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Phthalates (US:  UK: ), or phthalate esters, are esters of phthalic acid. They are mainly used as plasticizers, i.e., substances added to plastics to increase their flexibility, transparency, durability, and longevity. They are used primarily to soften polyvinyl chloride (PVC). While phthalates are commonly used as plasticizers, not all plasticizers are phthalates. The two terms are specific, unique, and not used interchangeably.
Lower-molecular-weight phthalates are typically replaced in many products in the United States, Canada, and European Union over health concerns. They are being replaced by higher molecular-weight phthalates as well as non-phthalic plasticizers.
Phthalates are commonly ingested in small quantities via the diet. One of the most commonly known phthalates is bis(2-ethylhexyl) phthalate (DEHP). In many countries  DEHP is regulated as a toxin, and is banned from use in broad categories of consumer goods, such as cosmetics, children's toys, medical devices, and food packaging.
There are numerous forms of phthalates not regulated by governments.
Compound: 548-59-4
SMILES: O=C1C(O)=C(C(=O)C(=C1c2ccccc2)O)c3ccccc3
InChIKey: HZKFHDXTSAYOSN-UHFFFAOYSA-N
Synonyms: 548-59-4, 2,5-dihydroxy-3,6-diphenylcyclohexa-2,5-diene-1,4-dione, 2,5-Dihydroxy-3,6-diphenyl-2,5-cyclohexadiene-1,4-dione, VM7U3VEH5G, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-diphenyl-, NSC-44175, DTXSID50203281, RefChem:908817, DTXCID50125772, Orygameic acid, 2,5-Dihydroxy-3,6-diphenyl-p-benzoquinone, NSC 44175, 2,5-Dihydroxy-3,6-diphenyl-1,4-benzoquinone, S 1148, NSC44175, 3',6'-dihydroxy-[1,1':4',1''-terphenyl]-2',5'-dione, p-BENZOQUINONE, 2,5-DIHYDROXY-3,6-DIPHENYL-, 2,5-Dihydroxy-3,6-diphenylbenzo-1,4-quinone, 2~3~,2~6~-Dihydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione, BRN 2057889, UNII-VM7U3VEH5G, 2,5-diphenyl-3,6-dihydroxy-1,4-benzoquinone, 4-08-00-03298 (Beilstein Handbook Reference), SCHEMBL2445444, CHEBI:144197, HZKFHDXTSAYOSN-UHFFFAOYSA-N, AKOS030239814, 2,5-Diphenyl-3,6-dihydroxybenzochinon, Quinone, 2,5-dihydroxy-3,6-diphenyl-, p-Benzoquinone,5-dihydroxy-3,6-diphenyl-, 2,4-dione, 2,5-dihydroxy-3,6-diphenyl-, NS00075454, C23049, doi:10.14272/HZKFHDXTSAYOSN-UHFFFAOYSA-N.1, Q21402073
Theoretical properties:
molecular_formula: C18H12O4
molecular_weight: 292.3 g/mol
exact_mass: 292.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Polyporic acid is a member of benzoquinones and a member of p-quinones. It is a conjugate acid of a polyporic acid anion(1-).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Methoxytryptamine (4-MeO-T; developmental code name PAL-548) is a serotonin receptor modulator of the tryptamine and 4-hydroxytryptamine families. It is the O-methyl derivative of 4-hydroxytryptamine (4-HT) and a positional isomer of 5-methoxytryptamine and 6-methoxytryptamine.
SMILES: O=C(N[C@H](C(=O)O)CCCN)/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/CC(O[C@@H]1O[C@H]([C@H](O)[C@H]([C@H]1O)O)C)C
InChIKey: PPFISAQUKQQDHW-OBEWLBDZSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 1H-inden-1-one
SMILES: O=C1c2c(cccc2)C=C1
InChIKey: SNWQUNCRDLUDEX-UHFFFAOYSA-N
Synonyms: 1H-inden-1-one, 480-90-0, DTXSID80473374, RefChem:438568, DTXCID20424188, 801-538-6, Inden-1-one, indenone, B65N387LDP, MFCD09836158, indene-1-one, UNII-B65N387LDP, SCHEMBL155888, SCHEMBL156949, SCHEMBL157089, SCHEMBL157676, SCHEMBL216271, SCHEMBL670373, SCHEMBL2627989, SCHEMBL29409540, SNWQUNCRDLUDEX-UHFFFAOYSA-N, AKOS006326449, AS-49987, CS-0197246, O10409, F633802
Theoretical properties:
molecular_formula: C9H6O
molecular_weight: 130.14 g/mol
exact_mass: 130.041864811 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 17.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Indenone is a polycyclic ketone with chemical formula C9H6O.  It is composed of a benzene ring fused with a cyclopentenone ring. Indenones can be used as intermediates in the synthesis of more complex molecules.
Compound: Ciraparantag
SMILES: O=C(NCCCN1CCN(CCCNC(=O)[C@@H](N)CCCNC(=N)N)CC1)[C@@H](N)CCCNC(=N)N
InChIKey: HRDUUSCYRPOMSO-ROUUACIJSA-N
Synonyms: Ciraparantag, 1438492-26-2, PER-977, PER977, U2R67KV65Q, DTXSID701045783, N1,N1'-(Piperazine-1,4-diylbis(propane-1,3-diyl))bis-L-argininamide, Pentanamide, N,N'-(1,4-piperazinediyldi-3,1-propanediyl)bis(2-amino-5-((aminoiminomethyl)amino)-, (2S,2'S)-, Pentanamide, N,N'-(1,4-piperazinediyldi-3,1-propanediyl)bis[2-amino-5-[(aminoiminomethyl)amino]-, (2S,2'S)-, (2S)-2-amino-N-[3-(4-{3-[(2S)-2-amino-5-carbamimidamidopentanamido]propyl}piperazin-1-yl)propyl]-5-carbamimidamidopentanamide, ciraparantagum, (2S)-2-amino-N-(3-(4-(3-((2S)-2-amino-5-carbamimidamidopentanamido)propyl)piperazin-1-yl)propyl)-5-carbamimidamidopentanamide, RefChem:126332, DTXCID701527713, Ciraparantag [USAN], (2S,2'S)-N,N'-(piperazine-1,4-diylbis(propane-3,1-diyl))bis(2-amino-5-guanidinopentanamide), (2S)-2-amino-N-[3-[4-[3-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]propyl]piperazin-1-yl]propyl]-5-(diaminomethylideneamino)pentanamide, Ciraparantag (USAN), Aripazine, Ciraparantag(PER977), UNII-U2R67KV65Q, PER 977, 1438492-26-2 (free base), Ciraparantag(PER977)?, CIRAPARANTAG [INN], CIRAPARANTAG [WHO-DD], orb1710045, CHEMBL3544919, SCHEMBL14985871, SCHEMBL29757553, CHEBI:230136, AKOS030526536, CS-5640, DB15199, DA-51926, HY-18660, D10868, T10820, Q27290602
Theoretical properties:
molecular_formula: C22H48N12O2
molecular_weight: 512.7 g/mol
exact_mass: 512.40231882 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 8
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 18
heavy_atom_count: 36
topological_polar_surface_area: 246 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ciraparantag is a N-alkylpiperazine.
chembl: CIRAPARANTAG is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Ciraparantag (aripazine) is a drug under investigation as an antidote for a number of anticoagulant (anti-blood clotting) drugs, including factor Xa inhibitors (rivaroxaban, apixaban and edoxaban), dabigatran, and heparins (including fondaparinux, low molecular weight heparins (LMWH), and unfractionated heparin).
Compound: 5690-24-4
SMILES: O=C1NC(=O)c2ccc3c4c2c1ccc4C(=O)NC3=O
InChIKey: BODUWJSFPLUDMP-UHFFFAOYSA-N
Synonyms: 5690-24-4, Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, Naphthalene-1,8:4,5-tetracarboxydiimide, NSC-96429, 896Z6Y4WZP, DTXSID30205440, 1,4,5,8-naphthalenetetracarboxylic acid diimide, NSC 96429, 1,4,5,8-Naphthalenetetracarboxylic 1,8: 4,5-diimide, 1,4,5,8-NAPHTHALENETETRACARBOXYLIC 1,8:4,5-DIIMIDE, BENZO(LMN)(3,8)PHENANTHROLINE-1,3,6,8(2H,7H)-TETRONE, RefChem:196805, DTXCID30127931, BODUWJSFPLUDMP-UHFFFAOYSA-N, 1,4,5,8-Naphthalenetetracarboxdiimide, 1,4,5,8-Naphthalenetetracarbondiimide, MFCD00047649, benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone, NSC96429, 6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone, C14H6N2O4, EINECS 227-159-0, NCIOpen2_007082, UNII-896Z6Y4WZP, Oprea1_446919, Oprea1_684671, SCHEMBL278438, SCHEMBL2724519, SCHEMBL4854374, SCHEMBL29716114, STL605493, AS-87457, SY055466, CS-0098906, N0536, NS00046791, 1,8:4,5-NAPHTHALENETETRACARBOXDIIMIDE, T72637, AG-205/32456027, F616547, benzo[lmn][3,8]phenanthroline-1,3,6,8 (2h,7h)-tetraone, 6,13-diazatetracyclo[6.6.2.0?,??.0??,??]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
Theoretical properties:
molecular_formula: C14H6N2O4
molecular_weight: 266.21 g/mol
exact_mass: 266.03275668 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 92.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: London, Midland and Scottish Railway (LMS) Jubilee Class No. 5690 (BR No. 45690) Leander is a preserved British 4-6-0 steam locomotive.
Compound: Parkeol
SMILES: O[C@@H]1C([C@H]2[C@](C3=CC[C@@]4([C@@H]([C@@H](CCC=C(C)C)C)CC[C@]4([C@@H]3CC2)C)C)(C)CC1)(C)C
InChIKey: MLVSYGCURCOSKP-FXCPCPCLSA-N
Synonyms: Parkeol, 514-45-4, lanosta-9(11),24-dien-3beta-ol, lanost-9(11)-en-3 beta-ol, CHEBI:63460, DTXSID20487430, FM88E87P32, (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-[(2R)-6-methylhept-5-en-2-yl]-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol, (3S,5R,8S,10S,13R,14S,17R)-4,4,10,13,14-pentamethyl-17-((2R)-6-methylhept-5-en-2-yl)-2,3,5,6,7,8,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-3-ol, RefChem:170091, DTXCID20438240, Lanost-9(11)-en-3-ol, 5alpha-lanosta-9(11),24-dien-3beta-ol, Delta(9(11),24)-lanostadien-3beta-ol, 4,4,14alpha-trimethyl-5alpha-cholesta-9(11),24-dien-3beta-ol, SCHEMBL26642848, HY-N12956, (3beta)-Lanosta-9(11),24-dien-3-ol, CS-1098902, Lanosta-9(11),24-dien-3-ol, (3b)-, Lanosta-9(11),24-dien-3-ol, (3beta)-, C19918, Q27132633, (3S,5R,8R,10R,13R,14R,17R)-4,4,10,13,14-PENTAMETHYL-17-((2R)-6-METHYLHEPT-5-EN-2-YL)-2,3,5,6,7,8,12,15,16,17-DECAHYDRO-1H-CYCLOPENTA(A)PHENANTHREN-3-OL
Theoretical properties:
molecular_formula: C30H50O
molecular_weight: 426.7 g/mol
exact_mass: 426.386166214 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Parkeol is a tetracyclic triterpenoid comprised of a lanostane skeleton which is 3beta-hydroxylated and has double bonds at the 9(11)- and 24-positions. It has a role as a metabolite. It is a 3beta-hydroxy-4,4-dimethylsteroid, a tetracyclic triterpenoid and a 3beta-sterol. It derives from a hydride of a lanostane.
chebi: A tetracyclic triterpenoid comprised of a lanostane skeleton which is 3β-hydroxylated and has double bonds at the 9(11)- and 24-positions.
wikipedia: Parkeol is a relatively uncommon sterol secondary metabolite found mostly in plants, particularly noted in Butyrospermum parkii (now called Vitellaria paradoxa, or the shea tree). It can be synthesized from cycloartenol under Brønsted and Lewis acidic conditions, as a minor product by several oxidosqualene cyclase enzymes, and is the sole product of the enzyme parkeol synthase.
Parkeol is the dominant sterol found in the planctomycete Gemmata obscuriglobus, a rare example of a sterol-synthesizing prokaryote. The only other sterol identified in this organism is lanosterol, a key component of the sterol biosynthetic pathway in animals and fungi; this relatively limited sterol repertoire may resemble the early evolution of sterol synthesis, which is ubiquitous in eukaryotes.
Compound: ETHYL OCTANOATE
SMILES: O=C(OCC)CCCCCCC
InChIKey: YYZUSRORWSJGET-UHFFFAOYSA-N
Synonyms: ETHYL OCTANOATE, Ethyl caprylate, 106-32-1, Ethyl n-octanoate, Octanoic acid, ethyl ester, Caprylic acid ethyl ester, Ethyl octoate, FEMA No. 2449, DTXSID8051542, 81C5MOP582, NSC-8898, DTXCID9030094, CHEBI:87426, RefChem:139025, 203-385-5, octanoic acid ethyl ester, Ethyl octylate, MFCD00009552, n-Octanoic Acid Ethyl Ester, Octanoic acid-ethyl ester, n-Caprylic acid ethyl ester, WE(2:0/8:0), Ethyl octanoate (natural), Caprylic acid ethylester, NSC 8898, EINECS 203-385-5, BRN 1754470, ethyloctanoate, UNII-81C5MOP582, AI3-01977, Ethyl ester octanoic acid, SCHEMBL454, Ethyl ester of octanoic acid, ETHYL CAPRYLATE [MI], WLN: 7VO2, ETHYL OCTANOATE [FCC], ETHYL OCTANOATE [FHFI], orb1297005, SCHEMBL5508667, SCHEMBL6166366, SCHEMBL7494992, Sodium Caprylate EP Impurity G, CHEMBL4633100, SCHEMBL23924683, FEMA 2449, NSC8898, Tox21_303730, LMFA07010447, MSK014033, SBB061059, AKOS000120258, Ethyl octanoate, >=98%, FCC, FG, CS-W016021, EBC-616987, HY-W015305, MSK014033-100B, NCGC00357039-01, CAS-106-32-1, FE139404, LS-13892, Ethyl octanoate, ReagentPlus(R), >=99%, DB-040685, Octanoic acid ethyl ester (ethyl octanoate), NS00012443, O0030, ST51047128, EN300-21302, Ethyl octanoate, analytical reference material, Ethyl octanoate, natural, >=98%, FCC, FG, Ethyl octanoate Solution in Acetone, 100ug/mL, Ethyl octanoate, Vetec(TM) reagent grade, 98%, F476867, Q3348790
Theoretical properties:
molecular_formula: C10H20O2
molecular_weight: 172.26 g/mol
exact_mass: 172.146329876 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 8
heavy_atom_count: 12
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 206.00 to 208.00 °C. @ 760.00 mm Hg
melting_point: -43.1 °C
density: 0.865-0.868
solubility: 0.0701 mg/mL at 25 °C
Descriptions:
pubchem: Ethyl octanoate is a fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol. It has a role as a metabolite. It is a fatty acid ethyl ester and an octanoate ester.
chebi: A fatty acid ethyl ester resulting from the formal condensation of octanoic acid with ethanol.
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl octanoate, also known as ethyl caprylate, is a fatty acid ester formed from caprylic acid and ethanol. A colorless liquid at room temperature, it has the semi-developed formula of CH3(CH2)6COOCH2CH3, and is used in food industries as a flavoring and in the perfume industry as a scent additive. It is present in many fruits and alcoholic beverages, and has a strong odor of fruit and flowers.
Compound: (S)-5-Amino-2-(methylamino)pentanoic acid
SMILES: O=C(O)C(NC)CCCN
InChIKey: OZRWQPFBXDVLAH-UHFFFAOYSA-N
Synonyms: (S)-5-Amino-2-(methylamino)pentanoic acid, N-Me-Orn-OH hydrochloride, SCHEMBL569594, RAA74829, AKOS006339677
Theoretical properties:
molecular_formula: C6H14N2O2
molecular_weight: 146.19 g/mol
exact_mass: 146.105527694 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 5
heavy_atom_count: 10
topological_polar_surface_area: 75.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Coagulation factor X (EC 3.4.21.6),  or Stuart factor, is an enzyme of the coagulation cascade, encoded in humans by F10 gene. It is a serine endopeptidase (protease group S1, PA clan). Factor X is synthesized in the liver and requires vitamin K for its synthesis.
Factor X is activated, by hydrolysis, into factor Xa by both factor IX with its cofactor, factor VIII in a complex known as intrinsic pathway; and factor VII with its cofactor, tissue factor in a complex known as extrinsic pathway. It is therefore the first member of the final common pathway or thrombin pathway.
It acts by cleaving prothrombin in two places (an Arg-Thr and then an Arg-Ile bond), which yields the active thrombin. This process is optimized when factor Xa is complexed with activated co-factor V in the prothrombinase complex.
Factor Xa is inactivated by protein Z-dependent protease inhibitor (ZPI), a serine protease inhibitor (serpin). The affinity of this protein for factor Xa is increased 1000-fold by the presence of protein Z, while it does not require protein Z for inactivation of factor XI. Defects in protein Z lead to increased factor Xa activity and a propensity for thrombosis. The half life of factor X is 40–45 hours.
Compound: Centanafadine
SMILES: N1C[C@]2(c3cc4c(cccc4)cc3)C[C@@H]2C1
InChIKey: HKHCSWPSUSWGLI-CABCVRRESA-N
Synonyms: Centanafadine, EB-1020 free base, centanafadina, UNII-D2A6T4UH9C, Centanafadine [USAN:INN], D2A6T4UH9C, DOV 216,419 free base, Centanafadine [USAN], CENTANAFADINE [INN], DOV-216419, DOV 216,419, CENTANAFADINE, (+)-, CENTANAFADINE [WHO-DD], (1R,5S)-1-(Naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane, Centanafadine (USAN), 3-Azabicyclo(3.1.0)hexane, 1-(2-naphthalenyl)-, (1R,5S)-, (1R,5S)-1-(naphthalen-2-yl)-3-azabicyclo(3.1.0)hexane, centanafadinum, RefChem:124329, 924012-43-1, (1R,5S)-1-(2-Naphthyl)-3-azabicyclo[3.1.0]hexane, MFCD28902249, (1r,5s)-1-naphthalen-2-yl-3-azabicyclo[3.1.0]hexane, (1R,5S)-1-(2-Naphthalenyl)-3-azabicyclo[3.1.0]hexane, Centanafadine (free base), Centanafadine (USAN/INN), A1EA2, Centanafadine (EB-1020), orb1710091, SCHEMBL4187417, CHEMBL3301621, SCHEMBL29376902, HKHCSWPSUSWGLI-CABCVRRESA-N, DTXSID201045788, AC7288, AKOS040732783, DB14841, DA-72079, HY-16736, SY247368, CS-0012333, D10697, T10758, Q27276010, (1R,5S)-(+)-1-(naphthalen-2-yl)-3-azabicyclo[3.1.0]hexane
Theoretical properties:
molecular_formula: C15H15N
molecular_weight: 209.29 g/mol
exact_mass: 209.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 16
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CENTANAFADINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Centanafadine (INN; former developmental code name EB-1020) is a serotonin-norepinephrine-dopamine reuptake inhibitor (SNDRI) that began its development with Euthymics Bioscience after they acquired DOV Pharmaceutical. It was developed as a treatment for attention-deficit hyperactivity disorder (ADHD) and inhibits the reuptake of norepinephrine, dopamine, and serotonin with an IC50 ratio of 1:6:14, respectively. In 2011, Euthymics Bioscience spun off its development of centanafadine to a new company called Neurovance. In March 2017, Otsuka Pharmaceutical acquired Neurovance and the rights to centanafadine. As of 24 November 2025, Otsuka's pipeline indicates it is in phase II and III clinical trials for a number of different applications to medical conditions.