JAZL/ChemGist-CHON huggingface dataset:
Compound: nefopam
SMILES: O1C(c2c(cccc2)CN(CC1)C)c3ccccc3
InChIKey: RGPDEAGGEXEMMM-UHFFFAOYSA-N
Synonyms: nefopam, 13669-70-0, Fenazoxine, Nefopamum, 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-, 4UP8060B7J, DTXSID2048535, 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocin, Nefopam, Silentan, RefChem:832138, DTXCID8028002, CHEBI:88316, N02BG06, 1H-2,5-Benzoxazocine, 3,4,5,6-tetrahydro-5-methyl-1-phenyl-(8CI,9CI), 237-148-2, 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-benzo[f][1,4]oxazocine, 5-methyl-1-phenyl-1,3,4,6-tetrahydro-2,5-benzoxazocine, 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine, CHEBI:88318, 3-Methyl-7-phenyl-6-oxa-3-azabicyclo[6.4.0]dodeca-8,10,12-triene, Nefopam (INN), NEFOPAM [INN], Nefopam [INN:BAN], Nefopamum [INN-Latin], EINECS 237-148-2, UNII-4UP8060B7J, Spectrum_001376, 3,4,5,6-Tetrahydro-5-methyl-1-phenyl-1H-2,5-benzoxazocine, NEFOPAM [MI], Prestwick0_000229, Prestwick1_000229, Prestwick2_000229, Prestwick3_000229, Spectrum2_001416, Spectrum3_000912, Spectrum4_001011, Spectrum5_001349, NEFOPAM [WHO-DD], Oprea1_350502, SCHEMBL23646, BSPBio_000277, KBioGR_001501, KBioSS_001856, DivK1c_000384, SPECTRUM1501137, SPBio_001492, SPBio_002198, BPBio1_000305, CHEMBL465026, HMS501D06, KBio1_000384, KBio2_001856, KBio2_004424, KBio2_006992, KBio3_001884, NINDS_000384, GLXC-07857, HMS1921J03, HMS2092F11, Pharmakon1600-01501137, KEA01182, RDA46382, BDBM50237616, CCG-38969, EBC-26329, NSC757856, STL483795, AKOS001582723, AKOS016842440, DB12293, IDI1_000384, NCGC00094906-01, NCGC00094906-02, NCGC00094906-03, NCGC00094906-07, AC-12146, SBI-0051651.P002, DB-042351, AB00052213, CS-0113228, NS00004218, D08258, AB00052213_09, AB00052213_10, EN300-18537040, Q599052, SR-01000388442-3, BRD-A78877355-001-03-0, BRD-A78877355-003-03-6, BRD-A78877355-003-11-9, 3,4,5,6-Tetrahydro-5-methyl-2-phenyl-1H-2,5-benzoxazocine, 5-Methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine #
Theoretical properties:
molecular_formula: C17H19NO
molecular_weight: 253.34 g/mol
exact_mass: 253.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 19
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 5-methyl-1-phenyl-3,4,5,6-tetrahydro-1H-2,5-benzoxazocine is a member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1H-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively. It is a tertiary amino compound and a benzoxazocine.
chebi: A member of the class of benzoxazocines that is 3,4,5,6-tetrahydro-1<em>H</em>-2,5-benzoxazocine substituted by phenyl and methyl groups at positions 1 and 5 respectively.
chembl: NEFOPAM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
wikipedia: Nefopam, sold under the brand name Acupan among others, is a centrally acting, non-opioid analgesic medication, with stimulant and sympathomimetic properties that is primarily used to treat moderate to severe pain.
Compound: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-7,9-dihydro-1H-purine-6,8-dione
SMILES: O=c1nc([nH]c2c1[nH]c(=O)n2C3OC(CO)C(C3O)O)N
InChIKey: FPGSEBKFEJEOSA-UHFFFAOYSA-N
Synonyms: 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-7,9-dihydro-1H-purine-6,8-dione, ChemDiv1_019779, NCIOpen2_005549, 8-hydroxy-2-deoxy-guanosine, CBDivE_006831, SCHEMBL483609, CHEMBL418735, orb1296170, SCHEMBL21146156, SCHEMBL23982342, HMS643D01, DTXSID50959514, FPGSEBKFEJEOSA-UHFFFAOYSA-N, 2-amino-9-pentofuranosyl-7,9-dihydro-1H-purine-6,8-dione, NSC90393, NSC-90393, STL564861, ZINC03901901, 8-oxo-7,8-dihydro-2'-Deoxoguanosin, AKOS001596368, EBC-616167, NCGC00096113-01, NCGC00390457-01, AS-77216, PD050038, ST026549, DB-049315, AG-690/12767413, SR-01000404605, SR-01000404605-1, F0914-0549, 2-Imino-9-pentofuranosyl-3,9-dihydro-2H-purine-6,8-diol, 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,7-dihydropurine-6,8-d ione, 2-amino-9-((3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl)-1H-purine-6,8(7H,9H)-dione, 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6,7,8,9-tetrahydro-1H-purine-6,8-dione
Theoretical properties:
molecular_formula: C10H13N5O6
molecular_weight: 299.24 g/mol
exact_mass: 299.08658315 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 170 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.
Compound: RefChem:734225
SMILES: O1C(O)C[C@@H](OC)[C@@H]([C@@H]1C)O
InChIKey: DBDJCJKVEBFXHG-NTIFKLMLSA-N
Synonyms: RefChem:734225, GlyTouCan:G59237AT, G59237AT, SCHEMBL489622
Theoretical properties:
molecular_formula: C7H14O4
molecular_weight: 162.18 g/mol
exact_mass: 162.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Tricarballylic acid
SMILES: O=C(O)C(CC(=O)O)CC(=O)O
InChIKey: KQTIIICEAUMSDG-UHFFFAOYSA-N
Synonyms: Tricarballylic acid, 99-14-9, 1,2,3-Propanetricarboxylic acid, Carballylic acid, beta-Carboxyglutaric acid, 3-carboxypentanedioic acid, Propane 1,2,3-tricarboxylic acid, carboxymethylsuccinic acid, PROPANE TRICARBOXYLIC ACID, NSC-2347, RA5QH2J020, CHEBI:45969, DTXSID8059186, RefChem:899162, DTXCID3049095, 202-733-3, Propane-1,2,3-tricarboxylate, Propane-1,2,3-tricarboxylic acid, 1,2,3-Propanetricarboxylicacid, 3-carboxyglutaric acid, MFCD00002723, NSC2347, .beta.-Carboxyglutaric acid, C6H8O6, 1,2,3-Tripropanetricarboxylic acid, TRC, UNII-RA5QH2J020, NSC 2347, EINECS 202-733-3, AI3-52246, 1,2,3-tricarboxypropane, Tricarballylic acid, 99%, NCIStruc1_000003, NCIStruc2_000057, SCHEMBL34866, 1,3-Propanetricarboxylic acid, orb1301689, orb3141495, SCHEMBL7895585, SCHEMBL9305020, Propane 1,3-tricarboxylic acid, Propane-1,3-tricarboxylic acid, CHEMBL1236394, TRICARBALLYLIC ACID [MI], NCI2347, Propane-1,2,3-tricarboxylicacid, 1,2,3-propane tricarboxylic acid, HMS6018C16, AAA09914, BDBM50119563, CCG-37950, EBC-47458, MSK157553, NCGC00013020, s6286, SBB069489, STL573301, AKOS000277372, DB04562, HY-W020215, NCGC00013020-02, NCGC00096147-01, AS-10539, NCI60_001896, ST092729, SY049169, DB-372131, CS-0039229, NS00040544, P0490, C19806, EN300-112188, H10777, AI-942/42301799, F245767, Q2823313, BRD-K22081896-001-01-4, Z1255419161, InChI=1/C6H8O6/c7-4(8)1-3(6(11)12)2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12
Theoretical properties:
molecular_formula: C6H8O6
molecular_weight: 176.12 g/mol
exact_mass: 176.03208797 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 5
heavy_atom_count: 12
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 166 °C
solubility: 3.32E+05 mg/L @ 18C (exp)
Descriptions:
pubchem: Tricarballylic acid is a tricarboxylic acid that is glutaric acid in which one of the beta-hydrogens is substituted by a carboxy group. It is a conjugate acid of a tricarballylate.
chebi: A tricarboxylic acid that is glutaric acid in which one of the β-hydrogens is substituted by a carboxy group.
chembl: TRICARBALLYLIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Propane-1,2,3-tricarboxylic acid, also known as tricarballylic acid, carballylic acid, and β-carboxyglutaric acid, is a tricarboxylic acid. The compound is an inhibitor of the enzyme aconitase and therefore interferes with the Krebs cycle. 
Esters of propane-1,2,3-tricarboxylic acid are found in natural products such as the mycotoxins fumonisins B1 and B2 and AAL toxin TA, and in macrocyclic inhibitors of Ras farnesyl-protein transferase (FPTase) such as actinoplanic acid.
Propane-1,2,3-tricarboxylic acid can be synthesized in two steps from fumaric acid.
SMILES: O=C(OC)C12[C@]34c5c(ccc(c5)O)N([C@]3(C6N(CC4)C\C(\[C@H]1C6)=C/C)OC2)C
InChIKey: YILKZADAWNUTTB-OCTHBTNBSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 4-Deoxypyridoxine
SMILES: Oc1c(ncc(c1C)CO)C
InChIKey: KKOWAYISKWGDBG-UHFFFAOYSA-N
Synonyms: 4-Deoxypyridoxine, 61-67-6, 4-Deoxypyridoxol, Deoxypyridoxine, Desoxypyridoxine, 5-Hydroxy-4,6-dimethyl-3-pyridinemethanol, CHEBI:65083, DTXSID50209849, 4'-deoxypyridoxine, RefChem:98729, DTXCID50132340, 5-(hydroxymethyl)-2,4-dimethylpyridin-3-ol, 4-Deoxypyridoxal, 4-Desoxypyridoxine, Adermine, 4-deoxy-, .alpha.4-Norpyridoxine, 3-Pyridinemethanol, 5-hydroxy-4,6-dimethyl-, B7LKF6JMQ3, 3-PYRIDINEMETHANOL, 4,6-DIMETHYL-5-HYDROXY-, BRN 0128029, 5-Hydroxymethyl-2,4-dimethyl-pyridin-3-ol, UNII-B7LKF6JMQ3, SCHEMBL126039, SCHEMBL445657, SCHEMBL445658, orb2939389, SCHEMBL1049253, CHEMBL3244689, SCHEMBL15577964, KKOWAYISKWGDBG-UHFFFAOYSA-N, STL593054, AKOS006228872, SB55127, ST095638, DB-100363, CS-0609504, 5-(hydroxymethyl)-2,4-dimethyl-pyridin-3-ol, 2,4-Dimethyl-3-hydroxy-5-hydroxymethylpyridin, 5-(Hydroxymethyl)-2,4-dimethyl-3-pyridinol #, 5-HYDROXYMETHYL-2,4-DIMETHYLPYRIDIN-3-OL, pyridine, 3-hydroxy-5-hydroxymethyl-2,4-dimethyl-, Q4637123
Theoretical properties:
molecular_formula: C8H11NO2
molecular_weight: 153.18 g/mol
exact_mass: 153.078978594 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 11
topological_polar_surface_area: 53.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 4-deoxypyridoxine is a pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5. It has a role as a metabolite. It is a member of methylpyridines, a monohydroxypyridine and a hydroxymethylpyridine.
chebi: A pyridine ring substituted with methyl groups at positions 2 and 4, a hydroxyl at position 3, and a hydroxymethyl group at position 5.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Deoxypyridoxine is a vitamin B6 antagonist. It may be toxic to developing embryos since it can have negative effects on collagen and elastin during development. The presence of this compound can produce vitamin B6 deficiency, which suppresses the immune system.  4-Deoxypyridoxine lowers vitamin B6 concentration by competitively inhibiting some of the enzymes necessary for the regeneration of vitamin B6. The related immunosuppression can be beneficial in animal models of Trichinella spiralis infections. 4-Deoxypyridoxine has also been described as an inhibitor of sphingosine-1-phosphate lyase. The inhibition of sphingosine-1-phosphate lyase by 4-deoxypyridoxine has been shown to prevent cell death of ex vivo animal pancreatic islets. The use of 4-deoxypyridoxine to prevent stress-induced apoptosis is suggest that the compound, as well as other inhibitors of sphingosine-1-phosphate lyase, could be used to increase the viability of donor pancreatic tissue in the treatment of diabetes.
Compound: Solanocapsine
SMILES: O1[C@]2(O)[C@H](NC[C@@H](C2)C)[C@@H](C)[C@H]3[C@H]1C[C@H]4[C@H]5[C@@H]([C@@]6([C@H](C[C@@H](N)CC6)CC5)C)CC[C@]34C
InChIKey: ZPTJKUUQUDRHTL-QAQRTNARSA-N
Synonyms: Solanocapsine, Solanocapsin, 639-86-1, WWQ51S32N8, NSC-102622, DTXSID00980818, (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo[12.11.0.02,11.05,10.015,24.017,22]pentacosan-22-ol, (1S,2R,5S,7S,10S,11S,14S,15R,16S,17R,20R,22S,24R)-7-amino-10,14,16,20-tetramethyl-23-oxa-18-azahexacyclo(12.11.0.02,11.05,10.015,24.017,22)pentacosan-22-ol, RefChem:1098880, DTXCID201408091, NSC102622, NSC 102622, UNII-WWQ51S32N8, amino(tetramethyl)[?]ol, SOLANOCAPSINE [MI], (2s,4as,4bs,6as,6br,7s,7ar,10r,11as,12ar,13as,13br,15as)-2-amino-4a,6a,7,10-tetramethyldocosahydronaphtho[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1h)-ol, CHEBI:9189, orb2943120, CHEMBL2002365, SCHEMBL27904977, HY-N15290, 16,28-Secosolanidan-23-ol, 3-amino-16,23-epoxy-, (3beta,5alpha,16alpha,22alpha,23beta,25beta)-, NCI60_000071, NS00094329, Q14035668, 16, 3-amino-16,23-epoxy-, (3.beta.,5.alpha.,16.alpha.,22.alpha.,23.beta.,25.beta.)-, 3.BETA.-AMINO-22,26-IMINO-16.BETA.,23-OXIDO-5.ALPHA.,22R,23S,25R-CHOLESTAN-23-OL, Naphth[2'',1'':4',5']indeno[1',2':5,6]pyrano[3,2-b]pyridin-11a(1H)-ol,2-aminodocosahydro-4a,6a,7,10-tetramethyl-, (2S,4aS,4bS,6aS,6bR,7S,7aR,10R,11aS,12aR,13aS,13bR,15aS)-
Theoretical properties:
molecular_formula: C27H46N2O2
molecular_weight: 430.7 g/mol
exact_mass: 430.35592871 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 31
topological_polar_surface_area: 67.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Solanocapsine is a steroid alkaloid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Solanocapsine is a toxic steroidal alkaloid from Jerusalem cherry (Solanum pseudocapsicum).
Compound: SCHEMBL16585263
SMILES: O=C(O)[C@@]1(N)C2[C@@H](C(=O)O)[C@@H]2CC1
InChIKey: VTAARTQTOOYTES-OIPQFZLTSA-N
Synonyms: SCHEMBL16585263
Theoretical properties:
molecular_formula: C8H11NO4
molecular_weight: 185.18 g/mol
exact_mass: 185.06880783 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 13
topological_polar_surface_area: 101 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Nonathymulin
SMILES: O=C1N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(=O)N)CO)CCC(=O)N)CO)CCCCN)C)CC1
InChIKey: LIFNDDBLJFPEAN-BPSSIEEOSA-N
Synonyms: Nonathymulin, 63958-90-7, Nonathymulin [INN], Thymic factor, 9H198D04WL, (2S)-4-amino-2-[[(2S)-2-[[2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid, Thymalin, ((S)-5-Oxopyrrolidine-2-carbonyl)-L-alanyl-L-lysyl-L-seryl-L-glutaminylglycylglycyl-L-seryl-L-asparagine, N(sup 2)-(N-(N-(N-(N(sup 2)-(N-(N(sup 2)-(N-(-5-Oxo-L-prolyl)-L-alanyl)-L-lysyl)-L-seryl)-L-glutaminyl)glycyl)glycyl)-L-seryl)-L-asparagine, nonathymuline, nonatimulina, Thymulin (pig peptide moiety), UNII-9H198D04WL, Thymulin Acetate?, Thymulin, lyophilized powder, MLS000028679, SCHEMBL2109423, CHEMBL2106455, DTXSID10213801, GLXC-25916, EX-A9091, HY-P3206, SMR000058784, pGlu-Ala-Lys-Ser-Gln-Gly-Gly-Ser-Asn-OH, CS-0169099, NS00123149, pyroGlu-Ala-Lys-Ser-Gln-Gly-Gly-Ser-AsnOH, G64150, Q2007601, 5-Oxo-L-prolyl-L-alanyl-L-lysyl-L-seryl-L-glutaminylglycylglycyl-L-seryl-L-asparagine, (sup 2)N-(N-(N-(N-(sup 2)N-(N-(sup 2)N-(N-(-5-Oxo-L-prolyl)-L-alanyl)-L-seryl)-L-glutaminyl)glycyl)glycyl)-L-seryl)-L-asparagine., L-ASPARAGINE, 5-OXO-L-PROLYL-L-ALANYL-L-LYSYL-L-SERYL-L-GLUTAMINYLGLYCYLGLYCYL-L-SERYL-
Theoretical properties:
molecular_formula: C33H54N12O15
molecular_weight: 858.9 g/mol
exact_mass: 858.38315906 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 15
hydrogen_bond_acceptor_count: 16
rotatable_bond_count: 28
heavy_atom_count: 60
topological_polar_surface_area: 452 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NONATHYMULIN is a protein listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: This multi-page article lists pharmaceutical drugs alphabetically by name. Many drugs have more than one name and, therefore, the same drug may be listed more than once. Brand names and  generic names are differentiated by capitalizing brand names.
See also the list of the top 100 bestselling branded drugs, ranked by sales.
Abbreviations are used in the list as follows:

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

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

Na | Nb–Nh | Ni | Nj–Nz
Compound: Diglycolic acid
SMILES: O=C(O)COCC(=O)O
InChIKey: QEVGZEDELICMKH-UHFFFAOYSA-N
Synonyms: Diglycolic acid, 110-99-6, 2,2'-OXYDIACETIC ACID, Oxydiacetic acid, Oxybisacetic acid, Acetic acid, 2,2'-oxybis-, Oxydiethanolic acid, Oxodiacetic acid, Bis(carboxymethyl) ether, 3-Oxapentanedioic acid, Acetic acid, oxydi-, Bis(carboxymethyl)ether, DTXSID4041575, NSC-8651, DTXCID2021575, S4651635E0, RefChem:133644, 203-823-5, 2-(carboxymethoxy)acetic acid, NSC 8651, MFCD00004309, diglycolicacid, 3-oxapentane-1,5-dioic acid, Oxydi(acetic acid), 2,2'-Oxybisacetic acid, EINECS 203-823-5, BRN 1072117, AI3-24216, UNII-S4651635E0, Anhydroglycolic acid, Diglycolic acid, 98%, Acetic acid,2'-oxybis-, OEG, SCHEMBL26928, SCHEMBL5356822, SCHEMBL8893549, CHEMBL1234950, NSC8651, .alpha.,.alpha.-Oxydiacetic acid, CHEBI:169983, Tox21_301036, SBB058774, AKOS000120337, CCG-351657, NCGC00248264-01, NCGC00254938-01, BP-14232, BS-14418, CAS-110-99-6, CS-0158474, D0545, NS00079067, ST51037950, EN300-18458, F449714, Q5276305, Z57965384, F0001-2829, InChI=1/C4H6O5/c5-3(6)1-9-2-4(7)8/h1-2H2,(H,5,6)(H,7,8
Theoretical properties:
molecular_formula: C4H6O5
molecular_weight: 134.09 g/mol
exact_mass: 134.02152329 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 83.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Diglycolic acid is a dicarboxylic acid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Diglycolic acid is an aliphatic dicarboxylic acid, its acidity is between the one of acetic acid and oxalic acid. It is formed in the oxidation of diethylene glycol in the body and can lead to severe complications with fatal outcome.
Compound: 4-Aminoquinoline
SMILES: n1c2c(c(N)cc1)cccc2
InChIKey: FQYRLEXKXQRZDH-UHFFFAOYSA-N
Synonyms: 4-Aminoquinoline, 578-68-7, 4-Quinolinamine, GTE5P5L97N, DTXSID70206491, RefChem:518302, DTXCID70128982, 640-116-4, quinolin-4-amine, 4-Aminoguinoline, Quinoline, 4-amino-, MFCD00463448, 4-quinolylamine, 139266-00-5, Quinolin-4-ylamine, CCRIS 1679, UNII-GTE5P5L97N, 4(1H)-Quinolinimine(9CI), 4-quinolinylamine, 4-amino quinoline, 4-amino-quinoline, 1LM, 4-Aminoquinoline 7, quinolin-4-yl-amine, quinolin-4(1h)-imine, 4-aminoquinoline, AldrichCPR, CHEMBL58146, SCHEMBL278276, SCHEMBL291391, SCHEMBL407718, orb3029358, SCHEMBL1146962, SCHEMBL8490190, SCHEMBL27509781, SCHEMBL27802573, SCHEMBL29493365, BDBM10450, 4-AMINOQUINOLINE [VANDF], PDK0281, AB4073, SBB018823, STK694411, AKOS000482611, AB06141, AC-1256, CS-W004931, PS-3999, NCGC00342714-01, SY017843, DB-028707, ST4145727, A2600, EN300-37247, A31550, AB00994061-01, AB00994061-03, AE-848/32807060, F076699, Q4637104
Theoretical properties:
molecular_formula: C9H8N2
molecular_weight: 144.17 g/mol
exact_mass: 144.068748264 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 11
topological_polar_surface_area: 38.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: QUINOLIN-4-AMINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 4-Aminoquinoline is a form of aminoquinoline with the amino group at the 4-position of the quinoline. The compound has been used as a precursor for the synthesis of its derivatives.
A variety of derivatives of 4-aminoquinoline are antimalarial agents useful in treating erythrocytic plasmodial infections. Examples include amodiaquine, chloroquine, and hydroxychloroquine. Other uses for the derivatives are: anti-asthmatic, antibacterial, anti-fungal, anti-malarial, antiviral and anti-inflammatory agents.
A patent application for 4-aminoquinoline compounds was filed in 2002 and published in 2005.
Compound: 100-22-1
SMILES: N(c1ccc(N(C)C)cc1)(C)C
InChIKey: CJAOGUFAAWZWNI-UHFFFAOYSA-N
Synonyms: 100-22-1, N,N,N',N'-TETRAMETHYL-P-PHENYLENEDIAMINE, Wurster's reagent, Tetramethyl-p-phenylenediamine, p-Bis(dimethylamino)benzene, TL 85, p-Phenylenediamine, N,N,N',N'-tetramethyl-, P4P3AC32ZB, DTXSID5026124, DTXCID006124, N,N,N',N'-Tetramethyl-1,4-Benzenediamine, TMPPD, Reagents, Wurster's, TMPD (amine), RefChem:926437, 202-831-6, TMPDA, Wurster's Blue, n,n,n,n-tetramethyl-1,4-phenylenediamine, N,N,N',N'-Tetramethyl-1,4-phenylenediamine, 1,4-Bis(dimethylamino)benzene, MFCD00008309, 1-N,1-N,4-N,4-N-tetramethylbenzene-1,4-diamine, 1,4-Benzenediamine, N,N,N',N'-tetramethyl-, Benzene, 1,4-bis(dimethylamino)-, N1,N1,N4,N4-tetramethylbenzene-1,4-diamine, N,N,N',N'-Tetramethyl-p-fenylendiamin, 4-(Dimethylamino)-N,N-dimethylaniline, 27215-51-6, N,N,N',N'-Tetramethyl-benzene-1,4-diamine, N1,N1,N4,N4-Tetramethyl-1,4-benzenediamine, N,N,N inverted exclamation marka,N inverted exclamation marka-Tetramethyl-p-phenylenediamine, 1,4-Benzenediamine, N1,N1,N4,N4-tetramethyl-, CCRIS 4728, M710, EINECS 202-831-6, UNII-P4P3AC32ZB, N,N,N,N-Tetramethyl-1,4-benzenediamine, AI3-51106, N,N,N',N'-Tetramethyl-p-fenylendiamin [Czech], N,N,N,N-Tetramethyl-p-Phenylenediamine, Benzenediamine, N,N,N',N'-tetramethyl-, Tetramethyl-p-phenyldiamine, SCHEMBL65261, SCHEMBL2779576, SCHEMBL7585956, CHEMBL1393325, tetramethyl-1,4-phenylenediamine, DTXSID201370133, P-BIS(DIMETHYLAMINE)BENZENE, Tox21_200617, EBC-44350, (4-dimethylaminophenyl)-dimethyl-amine, [4-(dimethylamino)phenyl]dimethylamine, AKOS015889542, FT07526, HY-W021358, SB76556, N,N,N',N'Tetramethyl-p-phenylenediamine, NCGC00091150-01, NCGC00091150-02, NCGC00091150-03, NCGC00258171-01, BS-14141, CAS-100-22-1, SY101111, N,N,N',N,-Tetramethyl-p-phenylenediamine, TETRAMETHYL-P-PHENYLENEDIAMINE [MI], N,N,N',N'-tetramethylbenzene-1,4-diamine, CS-0040149, NS00015347, ST50406710, D81852, EN300-1707416, N,N,N',N'-Tetramethyl-p-phenylenediamine, 98%, N,N,N\',N\'-Tetramethyl-1,4-phenylenediamine, F546169, Q408762, TETRAMETHYL-P-PHENYLENEDIAMINE, N,N,N',N'-, N,N,N',N'-TETRAMETHYL-1,4-PHENYLENE-DIAM INE, N,N,N',N'-Tetramethyl-p-phenylenediamine, 99%, powder
Theoretical properties:
molecular_formula: C10H16N2
molecular_weight: 164.25 g/mol
exact_mass: 164.131348519 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 2
heavy_atom_count: 12
topological_polar_surface_area: 6.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 500 °F at 760 mmHg (NTP, 1992)
melting_point: 120 to 124 °F (NTP, 1992)
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: greater than 235 °F (NTP, 1992)
vapor_pressure: 0.07 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
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