JAZL/ChemGist-CHON huggingface dataset:
Compound: PAMAQUINE
SMILES: O(c1cc(NC(CCCN(CC)CC)C)c2ncccc2c1)C
InChIKey: QTQWMSOQOSJFBV-UHFFFAOYSA-N
Synonyms: PAMAQUINE, Pamaquin, 491-92-9, Plasmocide, 99QVL5KPSU, NSC-167382, N(1),N(1)-Diethyl-N(4)-(6-methoxy-8-quinolinyl)-1,4-pentanediamine, 8-((4-(Diethylamino)-1-methylbutyl)amino)-6-methoxyquinoline, DTXSID90862331, RefChem:169810, DTXCID60811114, Plasmoquine, Praequine, Prequine, Plasmochin, Pamaquine [INN], MFCD00024026, N1,N1-Diethyl-N4-(6-methoxy-8-quinolyl)-1,4-pentanediamine, Beprochine, Aminoquin, 1-N,1-N-diethyl-4-N-(6-methoxyquinolin-8-yl)pentane-1,4-diamine, NSC167382, Gamefar, Quipenyl, 1,4-Pentanediamine, N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)-, plasmoquin, N1,N1-diethyl-N4-(6-methoxy-8-quinolyl)pentane-1,4-diamine, N1,N1-diethyl-N4-(6-methoxyquinolin-8-yl)pentane-1,4-diamine, Quinoline, 8-((4-(diethylamino)-1-methylbutyl)amino)-6-methoxy-, NSC15016, CCRIS 6979, UNII-99QVL5KPSU, NSC 167382, BRN 0027810, Quinoline, 8-[[4-(diethylamino)-1-methylbutyl]amino]-6-methoxy-, PAMAQUINE [MI], (+/-)-PAMAQUINE, 4-22-00-05818 (Beilstein Handbook Reference), SCHEMBL156942, CHEMBL472698, PAMAQUINE, (+/-)-, SCHEMBL29377575, CHEBI:135350, QTQWMSOQOSJFBV-UHFFFAOYSA-N, AC6214, SY248279, WLN: T66 BNJ HO1 JMY1&3N2&2, NS00041611, D02547, 1, N1,N1-diethyl-N4-(6-methoxy-8-quinolinyl)-, Q3391724, 8-[[4-(Diethylamino)-1-methylbutyl]amino]-6-methoxy-quinoline, quinoline, 8-(4-diethylamino-1-methylbutylamino)-6-methoxy-, QUINOLINE, 6-METHOXY-8-(1-METHYL-4-DIETHYLAMINO)BUTYLAMINO-, N~1~,N~1~-Diethyl-N~4~-(6-methoxyquinolin-8-yl)pentane-1,4-diamine
Theoretical properties:
molecular_formula: C19H29N3O
molecular_weight: 315.5 g/mol
exact_mass: 315.231062557 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 9
heavy_atom_count: 23
topological_polar_surface_area: 37.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Pamaquine is an aminoquinoline.
chembl: PAMAQUINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Pamaquine is an 8-aminoquinoline drug formerly used for the treatment of malaria.  It is closely related to primaquine.
Compound: Methylmalonic acid
SMILES: O=C(O)C(C(=O)O)C
InChIKey: ZIYVHBGGAOATLY-UHFFFAOYSA-N
Synonyms: Methylmalonic acid, 2-Methylmalonic acid, 516-05-2, 2-Methylpropanedioic acid, Isosuccinic acid, methylmalonate, Propanedioic acid, methyl-, 1,1-Ethanedicarboxylic acid, methylpropanedioic acid, Malonic acid, methyl-, 2-methyl-propanedioic acid, CHEBI:30860, DTXSID00199549, 8LL8S712J7, NSC-25201, Acid, Methylmalonic, RefChem:818643, DTXCID10122040, 208-219-5, MFCD00002656, METHYL MALONIC ACID, Methylpropanedioic acid;Methylmalonate, methylpropanedioate, 1215348-94-9, SMR000857347, alpha-methylmalonic acid, EINECS 208-219-5, NSC 25201, BRN 1756084, Isosuccinate, methyl-Malonate, UNII-8LL8S712J7, AI3-19472, 2-Methylmalonate, 2-Methylmalonicacid, DXX, methyl-Malonic acid, methyl-Propanedioate, 2-methyl-malonic acid, methyl-Propanedioic acid, 1,1-Ethanedicarboxylate, Methylmalonic acid, 99%, bmse000398, WLN: QV1VO1, SCHEMBL27766, 4-02-00-01932 (Beilstein Handbook Reference), MLS001335865, MLS001335866, Methylmalonic acid (Standard), SCHEMBL168567, SCHEMBL595441, SCHEMBL678658, GTPL9633, orb1302541, orb3141162, SCHEMBL2478333, CHEMBL1232416, HMS2230A22, HMS3869I13, Propanedioic acid, methyl- (9CI), NSC25201, STR03479, AC1639, BBL027393, BDBM50038341, EBC-47533, LMFA01170118, s3683, STL373471, PROPANEDIOIC ACID, 2-METHYL-, AKOS009157181, CCG-266070, DB04183, FM25870, HY-103395R, MSK001499-1000M, NCGC00247049-01, SY006109, HY-103395, CS-0027817, M0568, NS00015152, EN300-53151, C02170, F080319, Q239598, 2-Methylmalonic acid 100 microg/mL in Acetonitrile, Methylmalonic acid Solution in Methanol, 1000ug/mL, Z787653408, 166A2535-D607-4D47-956D-8FC6A1EA3B08, InChI=1/C4H6O4/c1-2(3(5)6)4(7)8/h2H,1H3,(H,5,6)(H,7,8
Theoretical properties:
molecular_formula: C4H6O4
molecular_weight: 118.09 g/mol
exact_mass: 118.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 8
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Methylmalonic acid is a dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group. It has a role as a human metabolite. It is functionally related to a malonic acid. It is a conjugate acid of a methylmalonate(1-).
chebi: A dicarboxylic acid that is malonic acid in which one of the methylene hydrogens is substituted by a methyl group.
chembl: METHYLMALONIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Methylmalonic acid (MMA) is a chemical compound from the group of dicarboxylic acids. It consists of the basic structure of malonic acid and also carries a methyl group. The salts of methylmalonic acid are called methylmalonates.
Compound: dipropanoic acid
SMILES: O=C(O)CCc1c2[nH]c(c1C)cc3nc(cc4[nH]c(cc5nc(c2)C(=C5C)CCC(=O)O)c(c4C=C)C)C(=C3C=C)C
InChIKey: KSFOVUSSGSKXFI-UHFFFAOYSA-N
Synonyms: dipropanoic acid, SCHEMBL805850, SCHEMBL3287054, PD132394
Theoretical properties:
molecular_formula: C34H34N4O4
molecular_weight: 562.7 g/mol
exact_mass: 562.25800558 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 42
topological_polar_surface_area: 132 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A cyclic tetrapyrrole that consists of porphyrin bearing four methyl substituents at positions 3, 8, 13 and 17, two vinyl substituents at positions 7 and 12 and two 2-carboxyethyl substituents at positions 2 and 18. The parent of the class of protoporphyrins.
wikipedia: Bilirubin (BR) (adopted from German, originally bili, for bile, plus ruber, Latin for red) is a red-orange compound that occurs  as the reduction product of biliverdin, a breakdown product of heme. It is further broken down in the colon to urobilinogen, most of which becomes stercobilin, causing the brown color of feces. Some unconverted urobilinogen, metabolised to urobilin, provides the straw-yellow color in urine.
Although bilirubin is usually found in animals rather than plants, at least one plant species, Strelitzia nicolai, is known to contain the pigment.
Compound: Dihydroartemisinin
SMILES: O1OC2(O[C@@H]3[C@]14[C@H]([C@@H](CCC4[C@@H](C)[C@H](O3)O)C)CC2)C
InChIKey: BJDCWCLMFKKGEE-KWWHLYHASA-N
Synonyms: Dihydroartemisinin, 71939-50-9, SCHEMBL16707214, EBC-11036, EN300-746891, Z2379810087, (4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.0^{4,13}.0^{8,13}]hexadecan-10-ol, (4S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-ol
Theoretical properties:
molecular_formula: C15H24O5
molecular_weight: 284.35 g/mol
exact_mass: 284.16237386 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 0
heavy_atom_count: 20
topological_polar_surface_area: 57.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dihydroartemisinin (also known as dihydroqinghaosu, artenimol or DHA) is a drug used to treat malaria.  Dihydroartemisinin is the active metabolite of all artemisinin compounds (artemisinin, artesunate, artemether, etc.) and is also available as a drug in itself.  It is a semi-synthetic derivative of artemisinin and is widely used as an intermediate in the preparation of other artemisinin-derived antimalarial drugs. It is sold commercially in combination with piperaquine and has been shown to be equivalent to artemether/lumefantrine.
Compound: Trimesic acid
SMILES: O=C(O)c1cc(C(=O)O)cc(c1)C(=O)O
InChIKey: QMKYBPDZANOJGF-UHFFFAOYSA-N
Synonyms: Trimesic acid, 554-95-0, benzene-1,3,5-tricarboxylic acid, 1,3,5-BENZENETRICARBOXYLIC ACID, Trimesinic acid, Trimesitinic acid, 5-Carboxyisophthalic acid, 1,3,5-Tricarboxybenzene, OU36OO5MTN, DTXSID8021488, NSC-3998, DTXCID501488, CHEBI:46032, RefChem:72274, benzene-1,3,5-carboxylic acid, 209-077-7, 1,3,5-Benzene tricarboxylic acid, MFCD00002517, CHEMBL77562, NSC 3998, EINECS 209-077-7, UNII-OU36OO5MTN, AI3-06468, H3BTCt, 1,5-Tricarboxybenzene, Trimesic acid, 95%, NCIOpen2_009462, SCHEMBL26189, orb2939988, SCHEMBL2777170, benzene-1,3,5-tricarboxylicacid, NSC3998, STR04811, Tox21_200017, AC2199, BDBM50080275, EBC-14055, SBB060547, AKOS007930167, DB08632, FT33325, NCGC00248495-01, NCGC00257571-01, AC-10237, BP-31127, CAS-554-95-0, HY-78985, SY007111, DB-007934, B0043, CS-0010336, NS00001398, ST50825585, EN300-175524, Trimesic acid, Vetec(TM) reagent grade, 94%, AC-907/25014230, F464558, Q981152, Z1508914454, 1,3,5-Tricarboxybenzene; 5-Carboxyisophthalic Acid; NSC 3998;, InChI=1/C9H6O6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3H,(H,10,11)(H,12,13)(H,14,15
Theoretical properties:
molecular_formula: C9H6O6
molecular_weight: 210.14 g/mol
exact_mass: 210.01643791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 15
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000003 [mmHg]
Descriptions:
pubchem: Benzene-1,3,5-tricarboxylic acid is a tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5. It is a member of benzoic acids and a tricarboxylic acid. It is a conjugate acid of a benzene-1,3,5-tricarboxylate(1-).
chebi: A tricarboxylic acid that consists of benzene substituted by carboxy groups at positions 1, 3 and 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trimesic acid, also known as benzene-1,3,5-tricarboxylic acid, is an organic compound with the formula C6H3(CO2H)3. It is one of three isomers of benzenetricarboxylic acid. A colorless solid, trimesic acid has some commercial value as a precursor to some plasticizers.
Trimesic acid can be combined with para-hydroxypyridine to make a water-based gel, stable up to 95 °C.
Trimesic acid crystallizes from water to form a hydrogen-bonded hydrated network with wide unidimensional empty channels.
Compound: Buformin
SMILES: N=C(NC(=N)N)NCCCC
InChIKey: XSEUMFJMFFMCIU-UHFFFAOYSA-N
Synonyms: Buformin, 1-Butylbiguanide, Buformine, Butylbiguanide, Butyldiguanide, Butformin, Glybigid, 1-Butyldiguanide, N-Butylbiguanide, Buformina, Imidodicarbonimidic diamide, N-butyl-, H 224, 2-butyl-1-(diaminomethylene)guanidine, CHEBI:3209, W2115E9C7B, Retard, Silubin, 1 Butylbiguanide, RefChem:388847, 211-726-4, 692-13-7, Buforminum, DTXCID4026420, DTXSID6046420, Adebit, W 37, N-butylimidodicarbonimidic diamide, DBV, W-37, NSC113665, Butylbiguanid, 692-13-7 (free base), N1-Butylbiguanide, N,n-butylbiguanide, 1-n-butylbiguanide, 2-butyl-1-(diaminomethylidene)guanidine, BUFORMIN [USAN], BUFORMIN [INN], BUFORMIN [MI], BUFORMIN [MART.], BUFORMIN [WHO-DD], CHEMBL39736, 1-butyl-3-carbamimidoyl-guanidine, ALBB-023188, Biguanide, 1-butyl-, hydrochloride, HY-B2099, N-Butyldicarbonimido/ic diamide/imido, SBB056560, STL484281, AKOS003382834, AKOS006228752, DB04830, NCGC00186641-01, 2-butyl-1-(diaminomethylidene)-guanidine, ST088005, amino[(butylamino)iminomethyl]carboxamidine, CS-0017529, C07674, SBI-0653896.0001, SR-01000944701, ((1E)-1-amino-2-azahex-1-enyl)aminocarboxamidine, SR-01000944701-1
Theoretical properties:
molecular_formula: C6H15N5
molecular_weight: 157.22 g/mol
exact_mass: 157.13274550 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 11
topological_polar_surface_area: 103 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Buformin is a member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect. It has a role as a radiosensitizing agent, a geroprotector, an antiviral agent, a hypoglycemic agent and an antineoplastic agent. It is functionally related to a biguanide.
chebi: A member of the class of biguanides that is biguanide substituted by a butyl group at position 1. It is an antidiabetic drug with potential antitumor effect.
chembl: BUFORMIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
wikipedia: Buformin (1-butylbiguanide) is an oral antidiabetic drug of the biguanide class, chemically related to metformin and phenformin. Buformin was marketed by German pharmaceutical company Grünenthal as Silubin.
Compound: alpha-Naphtholphthalein
SMILES: O=C1OC(c2c3c(c(O)cc2)cccc3)(c4c5c(c(O)cc4)cccc5)c6c1cccc6
InChIKey: HQHBAGKIEAOSNM-UHFFFAOYSA-N
Synonyms: alpha-Naphtholphthalein, 596-01-0, Naphtholphthalein, 3,3-Bis(4-hydroxy-1-naphthyl)phthalide, 1(3H)-Isobenzofuranone, 3,3-bis(4-hydroxy-1-naphthalenyl)-, 2QEG1706NN, DTXSID70208273, RefChem:555892, DTXCID90130764, 209-875-5, 1-Naphtholphthalein, a-naphtholphthalein, 3,3-Bis(4-hydroxynaphthalen-1-yl)isobenzofuran-1(3H)-one, MFCD00036202, 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1-one, 3,3-bis(4-hydroxynaphthalen-1-yl)-1,3-dihydro-2-benzofuran-1-one, |A-Naphtholphthalein, 3,3-bis(4-hydroxynaphthalen-1-yl)-2-benzofuran-1(3H)-one, naphtholphthalein blue, UNII-2QEG1706NN, a-Naphtolphtalein, EINECS 209-875-5, alpha -Naphtholphthalein, .alpha. Naphtholphthalein, .alpha.-Naphtholphthaleine, SCHEMBL63922, 3,3-bis(4-hydroxy-1-naphthyl)isobenzofuran-1-one, orb2567042, 3,3-Bis(4-hydroxy-1-naphthyl)isobenzofuran-1(3H)-one, 3,3-Bis(4-hydroxynaphthalenyl)-1(3H)-isobenzofuranone, SCHEMBL29381676, P-.ALPHA.-NAPHTHOLPHTHALEIN, STL453765, AKOS015903153, DI-P-.ALPHA.-NAPHTHOLPHTHALIDE, .ALPHA.-NAPHTHOLPHTHALEIN [MI], HY-W087913, alpha-Naphtholphthalein, practical grade, 1,1'-NAPHTHOL-4,4'-PHTHALEIN, BS-43770, SY057353, DB-053422, CS-0128741, N0031, N0062, NS00034196, ST50308361, D91631, Q413919, 3,3-bis(4-hydroxynaphthyl)-3-hydroisobenzofuran-1-one, 3,3-Bis(4-hydroxy-1-naphthyl)-2-benzofuran-1(3H)-one #, 3,3-BIS(4-HYDROXY-1-NAPHTHYL)-1,3-DIHYDROISOBENZOFURAN-1-ONE
Theoretical properties:
molecular_formula: C28H18O4
molecular_weight: 418.4 g/mol
exact_mass: 418.12050905 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 32
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: α-Naphtholphthalein (C28H18O4) is a phthalein dye used as a pH indicator with a visual transition from colorless/reddish to greenish blue at pH 7.3–8.7.
Compound: Peroxynitrous acid
SMILES: O=NOO
InChIKey: CMFNMSMUKZHDEY-UHFFFAOYSA-N
Synonyms: Peroxynitrous acid, hydroxy nitrite, 14691-52-2, Acid, Peroxynitrous, CHEBI:25942, DTXSID00163543, RefChem:171839, DTXCID2086034, azoperoxous acid, Peroxynitrous acid,sodium salt (9CI), t,perp-HOONO, (-)Oxoperoxonitrate, HOONO, dioxidanidooxidonitrogen, (1-)oxidoperoxidonitrate, (dioxidanido)oxidonitrogen, SCHEMBL15117, HNO(O2), [NO(OOH)], SCHEMBL6060231, CHEMBL1794794, AKOS015910235, Q7169514, Q27110016
Theoretical properties:
molecular_formula: HNO3
molecular_weight: 63.013 g/mol
exact_mass: 62.995642894 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 4
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Peroxynitrous acid is a nitrogen oxoacid. It is a conjugate acid of a peroxynitrite.
chembl: PEROXYNITRITE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Peroxynitrous acid (HNO3) is a reactive nitrogen species (RNS). It is the conjugate acid of peroxynitrite (ONOO−). It has a pKa of approximately 6.8.  It is formed in vivo from the diffusion-controlled reaction of nitrogen monoxide (ON•) and superoxide (O•−2). It is an isomer of nitric acid and isomerises with a rate constant of k = 1.2 s−1, a process whereby up to 5% of hydroxyl and nitrogen dioxide radicals may be formed. It oxidises and nitrates aromatic compounds in low yield. The mechanism may involve a complex between the aromatic compound and ONOOH, and a transition from the cis- to the trans-configuration of ONOOH. Peroxynitrous acid is also important in atmospheric chemistry.
SMILES: O1[C@@H](Oc2cc(O)cc(c2)/C=C/c3ccc(O)cc3)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: HSTZMXCBWJGKHG-CUYWLFDKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A stilbenoid that is <i>trans</i>-resveratrol substituted at position 3 by a β-<small>D</small>-glucosyl residue.
chembl: PICEID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
Compound: Artelinic acid
SMILES: O=C(O)c1ccc(CO[C@H]2O[C@@H]3O[C@@]4(OO[C@@]35[C@H]([C@H](C)CC[C@H]5[C@H]2C)CC4)C)cc1
InChIKey: UVNHKOOJXSALHN-ILQPJIFQSA-N
Synonyms: Artelinic acid, 120020-26-0, beta-Artelinic acid, 08X93406PG, DTXSID501316558, RefChem:114245, DTXCID601746398, 4-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic acid, UNII-08X93406PG, I(2)-Artelinic acid, .BETA.-ARTELINIC ACID, CHEMBL277015, orb1710385, SCHEMBL18674195, AKOS040732471, MS-27319, HY-135578, CS-0113531, NS00116516, G15877, T10378, Q4797402, 4-({[(3R,5aS,6R,8aS,9R,10S,12R,12aR)-3,6,9-Trimethyldecahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10-yl]oxy}methyl)benzoic acid, BENZOIC ACID, 4-((((3R,5AS,6R,8AS,9R,10S,12R,12AR)-DECAHYDRO-3,6,9-TRIMETHYL-3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10-YL)OXY)METHYL)-
Theoretical properties:
molecular_formula: C23H30O7
molecular_weight: 418.5 g/mol
exact_mass: 418.19915329 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 30
topological_polar_surface_area: 83.5 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: Artelinic acid (or its salt, artelinate) is an experimental drug that is being investigated as a treatment for malaria.  It is a semi-synthetic derivative of the natural compound artemisinin.  Artelinic acid has a lower rate of neurotoxicity than the related artemisinin derivatives arteether and artemether, but is three times more toxic than artesunate.  At present, artelinic acid seems unlikely to enter routine clinical use, because it offers no clear benefits over the artemesinins already available (artesunate and artemether).  Artelinic acid has not yet been evaluated for use in humans.
Compound: EDDS
SMILES: O=C(O)C(NCCNC(C(=O)O)CC(=O)O)CC(=O)O
InChIKey: VKZRWSNIWNFCIQ-UHFFFAOYSA-N
Synonyms: EDDS, 186459-75-6, SCHEMBL39257, 2-[2-(1,2-dicarboxyethylamino)ethylamino]butanedioic acid, DTXSID80860260, VKZRWSNIWNFCIQ-UHFFFAOYSA-N, N,Na(2)-1,2-Ethanediylbis[aspartic acid], S-ethylene diamine disuccinic acid trisodium salt, Q412231, N-{2-[(1,2-dicarboxyethyl)amino]ethyl}aspartic acid, 2,2'-[Ethane-1,2-diylbis(azanediyl)]dibutanedioic acid
Theoretical properties:
molecular_formula: C10H16N2O8
molecular_weight: 292.24 g/mol
exact_mass: 292.09066547 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 11
heavy_atom_count: 20
topological_polar_surface_area: 173 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Edds is a surname. Notable people with this surname include:

A. J. Edds (born 1987), American American football linebacker
Benita Edds (born 1958), American archer
Ernie Edds (1926–2017), English football player
Gareth Edds (born 1981), Australian football player
SMILES: O=C(O)CCCCCC/C=C/C=C/C=C\CCCCC
InChIKey: DQGMPXYVZZCNDQ-KBPWROHVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A conjugated linolenic acid having three double bonds located at positions 8, 10 and 12 (the 8<i>E</i>,10<i>E</i>,12<i>Z</i>-geoisomer)
SMILES: O=C(O)CCCCCCC/C=C/C=C\CCCCCC
InChIKey: JBYXPOFIGCOSSB-UQGDGPGGSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An octadeca-9,11-dienoate that is the conjugate base of 9-<i>cis</i>,11-<i>trans</i>-octadecadienoic acid, formed by deprotonation of the carboxylic acid functional group.
SMILES: O=C(O)CCCCCCC\C=C/C=C/C=C/CCCC
InChIKey: CUXYLFPMQMFGPL-WPOADVJFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A conjugated linolenic acid having three fully-conjugated double bonds at positions 9, 11 and 13, in <i>cis</i>, <i>trans</i> and <i>trans</i> configurations, respectively.
Compound: Isobutyramide
SMILES: O=C(N)C(C)C
InChIKey: WFKAJVHLWXSISD-UHFFFAOYSA-N
Synonyms: Isobutyramide, 563-83-7, 2-Methylpropanamide, 2-Methylpropionamide, Propanamide, 2-methyl-, Isobutylamide, Isobutyrimidic acid, 82UOE7B38Z, NSC-8423, DTXSID1060340, RefChem:149119, DTXCID8042054, 209-265-9, Isopropylformamide, MFCD00008019, dimethylacetoamide, NSC 8423, EINECS 209-265-9, BRN 1737615, UNII-82UOE7B38Z, C-isopropylformamide, 2-methyl-propanamide, isobutyric acid amide, Isobutyramide, 99%, propane, 2-carbamoyl-, 1-carbamoyl-1-methylethyl, SCHEMBL3323, SCHEMBL23067, 4-02-00-00852 (Beilstein Handbook Reference), SCHEMBL308271, SCHEMBL476942, CHEMBL352219, orb3023607, SCHEMBL7231580, SCHEMBL7600513, SCHEMBL8909659, SCHEMBL28841410, SCHEMBL29286683, NSC8423, CHEBI:193555, BDBM50224866, EBC-50073, AKOS001084432, CS-W019979, NCI60_041854, SY015332, DB-052904, DB-072139, I0102, NS00033514, EN300-17833, F091536, BRD-K54057105-001-01-2, Q10859786, Z57046209, InChI=1/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6, IBO
Theoretical properties:
molecular_formula: C4H9NO
molecular_weight: 87.12 g/mol
exact_mass: 87.068413911 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 43.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Isobutyramide is a carboximidic acid.
chembl: ISOBUTYRAMIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Isobutyramide in chemistry is an amide with the molecular formula C4H9NO.
Isobutyramide can also refer to the functional group with the following chemical formula: R-NH-CO-CH(CH3)2.