JAZL/ChemGist-CHON huggingface dataset:
Compound: BEPHENIUM
SMILES: O(c1ccccc1)CC[N+](Cc2ccccc2)(C)C
InChIKey: AVWWVJUMXRXPNF-UHFFFAOYSA-N
Synonyms: BEPHENIUM, Bephenum, Benzyldimethyl(2-phenoxyethyl)ammonium, HSDB 3207, Ammonium, benzyldimethyl(2-phenoxyethyl)-, EINECS 230-546-7, UNII-PXO9B4983I, BRN 4143098, PXO9B4983I, Benzenemethanaminium, N,N-dimethyl-N-(2-phenoxyethyl)-, BEPHENIUM [HSDB], N,N-Dimethyl-N-(2-phenoxyethyl)-benzenemethanaminium, DTXSID3022661, benzyldimethyl(2-phenoxyethyl)azanium, RefChem:119025, DTXCID602661, 7181-73-9, benzyl-dimethyl-(2-phenoxyethyl)azanium, bephenium-hydroxynaphthoate, Oprea1_022605, SCHEMBL44590, orb1689621, CHEMBL1788404, AVWWVJUMXRXPNF-UHFFFAOYSA-N, CHEBI:135055, HAA18173, CS-3868, DB13462, DA-61607, HY-12639, SBI-0206911.P001, AB00514746, NS00037288, AB00514746_03, AB00514746_04, N-Benzyl-N,N-dimethyl-2-phenoxyethan-1-aminium, BRD-K47878171-086-05-2, BRD-K47878171-086-06-0, BRD-K47878171-086-07-8, N,N-dimethyl-N-(phenylmethyl)-2-(phenyloxy)ethanaminium
Theoretical properties:
molecular_formula: C17H22NO+
molecular_weight: 256.36 g/mol
exact_mass: 256.170139325 g/mol
formal_charge: 1
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 19
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: MP: 170-171 °C /HYDROXYNAPHTHOATE/
Descriptions:
pubchem: Bephenium is an aromatic amine.
chembl: BEPHENIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase -1.0.
wikipedia: Bephenium hydroxynaphthoate (INN, trade names Alcopara, Alcopar, Befenium, Debefenium, Francin, Nemex) is an anthelmintic agent formerly used in the treatment of hookworm infections and ascariasis.  It is formulated as a salt between the active pharmaceutical ingredient, bephenium, and 3-hydroxy-2-naphthoic acid.
Bephenium is not FDA-approved and is not available in the United States.
SMILES: [n+]1(c2c(cc(N(C)C)cc2)ccc1/C=C/c3c(n(-c4ccccc4)c(c3)C)C)C
InChIKey: QMHSXPLYMTVAMK-UHFFFAOYSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A quinolinium ion that is 1-methylquinolinium substituted by dimethylamino group at position 6 and a (<i>E</i>)-2-(2,5-dimethyl-1-phenyl-1<em>H</em>-pyrrol-3-yl)ethenyl at position 2. It is a  anthelminthic drug active against pinworms. The salts of pyrvinium can also be used as anticancer agents.
chembl: PYRVINIUM is a small molecule listed in the ChEMBL database and has reached clinical trial phase 4.0.
Compound: 60842-45-7
SMILES: O=C1C(=C(O)C(C)(C)C(=C1Cc2c(O)c(c(O)cc2OC)C(=O)CCC)O)C(=O)CCC
InChIKey: GAHOBHHMYUYJDT-UHFFFAOYSA-N
Synonyms: 60842-45-7, DTXSID00976317, 2-butanoyl-4-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, 2-Butanoyl-4-((3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one, RefChem:1062537, DTXCID001403695, Desaspidin, Desaspidin BB, Rosapin, 114-43-2, Desaspidin [INN], Desaspidina, Desaspidine, KV3495SGKS, Desaspidin (INN), Desapidin, 3'-((5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',6'-dihydroxy-4'-methoxybutyrophenone, Butyrophenone, 3'-((5-butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl)-2',6'-dihydroxy-4'-methoxy-, Desaspidinum, Desaspidine [INN-French], Desaspidinum [INN-Latin], Desaspidina [INN-Spanish], 2,5-Cyclohexadien-1-one, 2-((2,4-dihydroxy-6-methoxy-3-(1-oxobutyl)phenyl)methyl)-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, EINECS 204-048-5, UNII-KV3495SGKS, BRN 2068482, Deaspidin, 2,5-Cyclohexadien-1-one, 2-[[2,4-dihydroxy-6-methoxy-3-(1-oxobutyl)phenyl]methyl]-3,5-dihydroxy-4,4-dimethyl-6-(1-oxobutyl)-, 3'-[(5-Butyryl-2,4-dihydroxy-3,3-dimethyl-6-oxo-1,4-cyclohexadien-1-yl)methyl]-2',6'-dihydroxy-4'-methoxybutyrophenone, DESASPIDIN BB [MI], DESASPIDIN [WHO-DD], 4-08-00-03747 (Beilstein Handbook Reference), orb1738092, SCHEMBL2732746, CHEMBL2105606, DTXSID6074461, SCHEMBL29387296, SCHEMBL29613713, CHEBI:135960, GAHOBHHMYUYJDT-UHFFFAOYSA-N, XDIZFCKCCMUFFG-UHFFFAOYSA-N, DB13567, 2-butanoyl-6-[(3-butanoyl-2,4-dihydroxy-6-methoxyphenyl)methyl]-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one, NS00023712, D07365, Q904668, 2-Butyryl-6-(3-butyryl-2,4-dihydroxy-6-methoxybenzyl)-3,5-dihydroxy-4,4-dimethyl-2,5-cyclohexadien-1-one #, 2-Butyryl-6-(3-butyryl-2,4-dihydroxy-6-methoxybenzyl)-3,5-dihydroxy-4,4-dimethylcyclohexa-2,5-dien-1-one
Theoretical properties:
molecular_formula: C24H30O8
molecular_weight: 446.5 g/mol
exact_mass: 446.19406791 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 9
heavy_atom_count: 32
topological_polar_surface_area: 141 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Desaspidin is an aromatic ketone.
chembl: DESASPIDIN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Summerholm is a rural locality in the Lockyer Valley Region, Queensland, Australia. In the 2021 census, Summerholm had a population of 646 people.
Compound: Basketane
SMILES: C12C3C4C5CCC(C14)C2C35
InChIKey: QKWLQWFMFQOKET-UHFFFAOYSA-N
Synonyms: Basketane, DTXSID70891942, RefChem:1077755, DTXCID201031454, 5603-27-0, SCHEMBL8424651, Q791273, Pentacyclo[4.4.0.0~2,5~.0~3,8~.0~4,7~]decane
Theoretical properties:
molecular_formula: C10H12
molecular_weight: 132.20 g/mol
exact_mass: 132.093900383 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 10
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Basketane is a polycyclic alkane with the chemical formula C10H12. The name is taken from its structural similarity to a basket shape. Basketane was first synthesized in 1966, independently by Masamune and Dauben and Whalen.
Compound: Yamogenin
SMILES: O1[C@@]2(O[C@H]3C[C@H]4[C@H]5[C@@H]([C@@]6(C(C[C@@H](O)CC6)=CC5)C)CC[C@@]4([C@H]3[C@@H]2C)C)CC[C@@H](C1)C
InChIKey: WQLVFSAGQJTQCK-CAKNJAFZSA-N
Synonyms: Yamogenin, 512-06-1, Jamogenin, (25S)-spirost-5-en-3beta-ol, 25-epi-Diosgenin, Spirost-5-en-3-ol, (3beta,25S)-, M487OD4XW3, DTXSID60903922, NSC-226132, (1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro(5-oxapentacyclo(10.8.0.02,9.04,8.013,18)icos-18-ene-6,2'-oxane)-16-ol, (1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-ol, RefChem:52905, DTXCID201331882, Neodiosgenin, (2'R,4S,5'S,6aR,6bS,8aS,8bR,9S,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol, NSC 226132, Yamogenin - 70%, (20|A,22R,25S)-Spirosta-5-ene-3|A-ol, Spirost-5-en-3-ol, (3|A,25S)-, UNII-M487OD4XW3, CHEMBL400807, orb1299736, orb3140634, SCHEMBL6040875, CHEBI:10086, WQLVFSAGQJTQCK-CAKNJAFZSA-N, BDBM604165, HY-N2078, US11660306, Example Yamogenin, (3beta,25S)-Spirost-5-en-3-ol, LMST01080045, MFCD20377911, s5675, AKOS025402417, AC-8895, EBC-618492, DA-59207, XY165194, CS-0018583, NS00093689, C08918, SPIROST-5-EN-3-OL, (3.BETA.,25S)-, Q8048088, (22R,25S)-(20.ALPHA.)-SPIROST-5-EN-3.BETA.-OL, (2R,5'S)-5'-tetramethylspiro[[?]-2,2'-tetrahydropyran]ol, (20Alpha,22R,25S)-Spirosta-5-Ene-3Beta-Ol,Dioscin 512-06-1, (1'S,2R,2'S,4'S,5S,7'S,8'R,9'S,12'S,13'R,16'S)-5,7',9',13'-tetramethyl-5'-oxaspiro[oxane-2,6'-pentacyclo[10.8.0.0^{2,9}.0^{4,8}.0^{13,18}]icosan]-18'-en-16'-ol, (1S,2S,4S,5'S,6R,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-tetrahydropyran]-16-ol, (4S,5'S,6aR,6bS,8aS,8bR,9S,10R,11aS,12aS,12bS)-5',6a,8a,9-tetramethyl-1,3,3',4,4',5,5',6,6a,6b,6',7,8,8a,8b,9,11a,12,12a,12b-icosahydrospiro[naphtho[2',1':4,5]indeno[2,1-b]furan-10,2'-pyran]-4-ol
Theoretical properties:
molecular_formula: C27H42O3
molecular_weight: 414.6 g/mol
exact_mass: 414.31339520 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 30
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Yamogenin is a triterpenoid.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Yamogenin is a chemical compound of the class called spirostanol sapogenins. It is found in the herb fenugreek (Trigonella foenum-graecum) and other plants.
Compound: Phanquinone
SMILES: O=C1C(=O)c2ncccc2-c3c1nccc3
InChIKey: VLPADTBFADIFKG-UHFFFAOYSA-N
Synonyms: Phanquinone, 4,7-Phenanthroline-5,6-dione, PHANQUONE, 84-12-8, Phanquinonum, Enthohex, Fanquinona, Phanchinonum, 4,7-Phenanthrolene-5,6-quinone, GNF-Pf-1759, ID94IS6N8J, C-11925, DTXSID3046112, DTXCID1026112, CHEBI:59141, RefChem:172418, 201-516-0, Entobex, Phanquinone [INN], 4,7-Phenanthroline-5,6-quinone, Entronon, MFCD00448638, 11925 C;Entobex;Entronon, Phanquinone (INN), NCGC00160369-01, Ciba 11925, Fanquinona [INN-Spanish], Phanquinonum [INN-Latin], EINECS 201-516-0, 11925 C, UNII-ID94IS6N8J, BRN 0160657, Phanquinon, 5,6-DIHYDRO-4,7-PHENANTHROLINE-5,6-DIONE, BAS 00226458, PHANQUINONE [MI], PHANQUINONE [WHO-DD], 5-24-08-00363 (Beilstein Handbook Reference), SCHEMBL462025, 4,7-Phenathroline-5,6-dione, CHEMBL531048, orb1299009, 11925 C; Entobex; Entronon, SCHEMBL30659794, SCHEMBL30956643, 4,7-phenanthrolin-5,6-quinone, Tox21_111767, EBC-08328, STL356014, pyridino[3,2-f]quinoline-5,6-dione, AKOS005143106, DB13469, CAS-84-12-8, NCGC00160369-02, BS-51399, HY-118469, CS-0066051, NS00002508, ST45173743, D07359, E86999, EN300-5378612, F853323, SR-01000322187, Q7180497, SR-01000322187-1, Z2049886180
Theoretical properties:
molecular_formula: C12H6N2O2
molecular_weight: 210.19 g/mol
exact_mass: 210.042927438 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 16
topological_polar_surface_area: 59.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Phanquone is an orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline. It derives from a hydride of a 4,7-phenanthroline.
chebi: An orthoquinone that is the 5,6-diketo derivative of 4,7-phenanthroline.
chembl: PHANQUONE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Phanquinone is an organic compound with the formula C12H6N2O2.  It is derived by oxidation of 4,7-phenanthroline.
It has been investigated as both antiprotozoal agent and for its bactericidal activity .  It has an extensive role as a ligand in coordination chemistry.
Compound: 2-HEPTANOL
SMILES: OC(CCCCC)C
InChIKey: CETWDUZRCINIHU-UHFFFAOYSA-N
Synonyms: 2-HEPTANOL, Heptan-2-ol, 543-49-7, s-Heptyl alcohol, 2-Heptyl alcohol, 2-Hydroxyheptane, Amyl methyl carbinol, 1-Methylhexanol, Methyl amyl carbinol, Heptanol-2, Heptyl alcohol, sec-, 2-Heptanol (natural), FEMA No. 3288, NSC 2220, EINECS 208-844-3, E12FIG07JK, BRN 1719088, DTXSID1047158, AI3-11263, NSC-2220, DL-HEPTAN-2-OL, 2-HEPTANOL [MI], 2-HEPTANOL [FHFI], DTXCID9027158, EC 208-844-3, 3-01-00-01685 (Beilstein Handbook Reference), 2Hydroxyheptane, sHeptyl alcohol, 1Methylhexanol, 2Heptyl alcohol, Heptanol2, Sec-heptyl alcohol, Methylnamyl carbinol, Heptyl alcohol, sec, 2Heptanol (natural), METHAMYL CARBINOL, RefChem:472814, (+-)-2-HEPTANOL, (.+-.)-2-HEPTANOL, 208-844-3, (+/-)-2-Heptanol, MFCD00004587, Amylmethylcarbinol, Heptan-2-ol; 2-Heptanol, (2S)-2-heptanol, Methylpentylcarbinol, UNII-E12FIG07JK, n-Heptan-2-ol, Methyl pentyl carbinol, 2-Heptanol, 98%, 2-Heptanol, >=97%, CH3(CH2)4CHOHCH3, SCHEMBL22896, SCHEMBL50698, SCHEMBL423131, CHEMBL449522, orb1694388, SCHEMBL1565831, SCHEMBL6085491, SCHEMBL8159731, SCHEMBL9158340, WLN: QY5&1, 2-Heptanol, analytical standard, 2-Heptanol, >=97%, FG, SCHEMBL10779448, SCHEMBL11184288, SCHEMBL12500474, SCHEMBL28774474, SCHEMBL29262408, CHEBI:88815, NSC2220, NSC88869, STR03657, Tox21_302517, LMFA05000615, NSC-88869, AKOS009156443, CS-W016595, EBC-616610, FH36709, HY-W015879, 2-Heptanol, purum, >=99.0% (GC), NCGC00256893-01, CAS-543-49-7, DB-053595, DB-240192, H0034, NS00007762, E77095, EN300-114485, F235688, Q2720011, InChI=1/C7H16O/c1-3-4-5-6-7(2)8/h7-8H,3-6H2,1-2H, 52390-72-4
Theoretical properties:
molecular_formula: C7H16O
molecular_weight: 116.20 g/mol
exact_mass: 116.120115130 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 4
heavy_atom_count: 8
topological_polar_surface_area: 20.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 158-160 °C
density: Relative density (water = 1): 0.82
solubility: Solubility in water, g/100ml: 0.35
flash_point: 160 °F (NFPA, 2010)
vapor_pressure: 1.23 [mmHg]
Descriptions:
pubchem: Heptan-2-ol is a secondary alcohol that is heptane substituted by a hydroxy group at position 2. It has a role as a plant metabolite and a bacterial metabolite. It is a heptanol and a secondary alcohol.
chebi: A secondary alcohol that is heptane substituted by a hydroxy group at position 2.
chembl: 2-HEPTANOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Heptanol is a chemical compound which is an isomer of heptanol.  It is a secondary alcohol with the hydroxyl on the second carbon of the straight seven-carbon chain. The compound is flammable and irritant, and through inhalation, ingestion or though skin it can enter into the body. 
2-Heptanol is chiral, so (R)- and (S)-isomers exist.
SMILES: O=C1[C@]2([C@@H]([C@@]3(OC(=O)C)[C@H](OC3)C[C@@H]2O)[C@H](OC(=O)c4ccccc4)[C@]5(O)C[C@@H](C(=C([C@H]1OC(=O)C)C5(C)C)C)OC(=O)[C@H](OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC)[C@@H](NC(=O)c6ccccc6)c7ccccc7)C
InChIKey: LRCZQSDQZJBHAF-PUBGEWHCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PACLITAXEL DOCOSAHEXAENOIC ACID is a small molecule listed in the ChEMBL database and has reached clinical trial phase 3.0.
SMILES: o1c(ccc1)CCN2C3C4C(c5cc(O)ccc5C3)(CCCC4)CC2
InChIKey: ANCZOEKEGCHEKY-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C22H27NO2
molecular_weight: 337.5 g/mol
exact_mass: 337.204179104 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 25
topological_polar_surface_area: 36.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O=C1C=CC(=C[C@@H]([C@H](OC(=O)C[C@H]([C@@H]([C@H]([C@H](C[C@H]1C)CC=O)O[C@@H]2O[C@@H]([C@@H](O[C@@H]3O[C@H]([C@H](O)[C@@](C3)(O)C)C)[C@@H]([C@H]2O)N(C)C)C)C)O)CC)CO[C@@H]4O[C@@H]([C@@H](O)[C@H]([C@H]4OC)O)C)C
InChIKey: UFUYRGNJTFAODM-ZPFFGRTASA-N
Theoretical properties:
molecular_formula: C45H75NO17
molecular_weight: 902.1 g/mol
exact_mass: 901.50349992 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 18
rotatable_bond_count: 12
heavy_atom_count: 63
topological_polar_surface_area: 250 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrolide antibiotic that is tylonolide having mono- and diglycosyl moieties attached to two of its hydroxy groups.
Compound: 1,3-DIMETHYLUREA
SMILES: O=C(NC)NC
InChIKey: MGJKQDOBUOMPEZ-UHFFFAOYSA-N
Synonyms: 1,3-DIMETHYLUREA, N,N'-Dimethylurea, 96-31-1, sym-Dimethylurea, Urea, N,N'-dimethyl-, Symmetric dimethylurea, Urea, 1,3-dimethyl-, N,N'-Dimethylharnstoff, WAM6DR9I4X, DTXSID5025156, NSC-14910, DTXCID605156, CHEBI:80472, RefChem:72748, 202-498-7, Dimethylurea, 1,3-Dimethyl urea, dimethyl urea, N,N'-Dimethylharnstoff [German], MFCD00008286, NSC 14910, BRN 1740672, AI3-24386, DMU, Urea,3-dimethyl-, Urea,N'-dimethyl-, 1,3-Dimethylurea, 98%, WLN: 1MVM1, CCRIS 2509, HSDB 3423, EINECS 202-498-7, UNII-WAM6DR9I4X, Dimethylharnstoff, 1.3-Dimethylurea, N,N-Dimethyl-Urea, 1,3 dimethyl urea, N,N'-dimethyl urea, N,N\'-dimethylurea, 1,1'-Dimethylurea, 1,3-Dimethylcarbamide, 3k3g, bmse000248, EC 202-498-7, UREA,1,3-DIMETHYL, (CH3NH)2CO, SCHEMBL10042, SCHEMBL42058, N,N'-Dimethylurea, ~98%, SCHEMBL303777, SCHEMBL4993824, CHEMBL1234380, SCHEMBL10838088, SCHEMBL10838094, SCHEMBL15157912, 1,3-DIMETHYLUREA [HSDB], NSC14910, NSC24823, Tox21_200794, BBL011513, NSC-24823, STL146629, AKOS000120912, CS-W013749, PB47928, CAS-96-31-1, NCGC00248834-01, NCGC00258348-01, SY004507, DB-225923, N,N inverted exclamation marka-Dimethylurea, D0289, NS00005754, EN300-20740, P17517, F358273, N,N'-Dimethylurea, (sym.), >=99% (from N), Q419740, N,N'-Dimethylurea, PESTANAL(R), analytical standard, F0001-2292, N,N'-Dimethylurea, (sym.), >=95.0% (HPLC), technical, InChI=1/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6
Theoretical properties:
molecular_formula: C3H8N2O
molecular_weight: 88.11 g/mol
exact_mass: 88.063662883 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 41.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: RHOMBIC BIPYRAMIDAL CRYSTALS FROM CHLOROFORM-ETHER
color: RHOMBIC BIPYRAMIDAL CRYSTALS FROM CHLOROFORM-ETHER
boiling_point: 514 to 518 °F at 760 mmHg (NTP, 1992)
melting_point: 226 °F (NTP, 1992)
density: 1.142 (NTP, 1992) - Denser than water; will sink
solubility: greater than or equal to 100 mg/mL at 70 °F (NTP, 1992)
flash_point: 154 °C
vapor_pressure: 0.54 [mmHg]
Descriptions:
pubchem: N,N'-dimethylurea is a member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
chebi: A member of the class of ureas that is urea substituted by methyl groups at positions 1 and 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 1,3-Dimethylurea (DMU) is a urea derivative and used as an intermediate in organic synthesis. It is a colorless crystalline powder with little toxicity.
Compound: Psymberin
SMILES: O=C1O[C@@H]([C@@H]([C@@H](O)C[C@H]2O[C@H]([C@H](OC)NC(=O)[C@@H](O)[C@@H](OC)CC(=C)C)C[C@H](C2(C)C)O)C)Cc3c1c(O)cc(O)c3C
InChIKey: BNNIEBYABSNREN-CYRUSRGFSA-N
Synonyms: Psymberin, (+)-psymberin, Psymberin, (+)-, SAK6W44ZUP, (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-[(3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl]-2-hydroxybutyl]-4-hydroxy-5,5-dimethyloxan-2-yl]-methoxymethyl]-2-hydroxy-3-methoxy-5-methylhex-5-enamide, (2S,3S)-N-((S)-((2S,4R,6R)-6-((2S,3R)-3-((3R)-6,8-dihydroxy-5-methyl-1-oxo-3,4-dihydroisochromen-3-yl)-2-hydroxybutyl)-4-hydroxy-5,5-dimethyloxan-2-yl)-methoxymethyl)-2-hydroxy-3-methoxy-5-methylhex-5-enamide, RefChem:930219, IRCINIASTATIN A, 714954-37-7, (+)-Irciniastatin A, (2S,3S)-N-((S)-((2S,4R,6R)-6-((2S,3R)-3-((3R)-3,4-Dihydro-6,8-dihydroxy-5-methyl-1-oxo-1H-2-benzopyran-3-yl)-2-hydroxybutyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)-2-hydroxy-3-methoxy-5-methyl-5-hexenamide, (2S,3S)-N-[(S)-[(2S,4R,6R)-6-[(2S,3R)-3-[(3R)-3,4-Dihydro-6,8-dihydroxy-5-methyl-1-oxo-1H-2-benzopyran-3-yl]-2-hydroxybutyl]tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl]methoxymethyl]-2-hydroxy-3-methoxy-5-methyl-5-hexenamide, (+)-Iriciniastatin A, SCHEMBL13496618, CHEBI:182709, DTXSID301098104, 5-Hexenamide, N-((S)-((2S,4R,6R)-6-((2S,3R)-3-((3R)-3,4-dihydro-6,8-dihydroxy-5-methyl-1-oxo-1H-2-benzopyran-3-yl)-2-hydroxybutyl)tetrahydro-4-hydroxy-5,5-dimethyl-2H-pyran-2-yl)methoxymethyl)-2-hydroxy-3-methoxy-5-methyl-, (2S,3S)-
Theoretical properties:
molecular_formula: C31H47NO11
molecular_weight: 609.7 g/mol
exact_mass: 609.31491132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 12
heavy_atom_count: 43
topological_polar_surface_area: 184 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Psymberin is a hydroxybenzoic acid.
wikipedia: Psymberin, also known as irciniastatin A, is a cytotoxin derived from sea sponges. It was discovered by two independent research groups, one led by Dr. Phil Crews and one led by Dr. Jean Schmidt, in 2004. Psymberin was found to be highly bioactive as it showed LC50s at nanomolar concentrations against various types of tumors.
Compound: GLYCERIC ACID
SMILES: O=C(O)C(O)CO
InChIKey: RBNPOMFGQQGHHO-UHFFFAOYSA-N
Synonyms: GLYCERIC ACID, 473-81-4, 2,3-Dihydroxypropanoic acid, Propanoic acid, 2,3-dihydroxy-, 70KH64UX7G, alpha,beta-Hydroxypropionic acid, DTXSID80861979, CHEBI:33508, RefChem:663205, GlyTouCan:G83093ZM, DTXCID50219004, G83093ZM, 207-472-9, DL-Glyceric acid, 600-19-1, C3H6O4, DL-2,3-Dihydroxypropionic Acid, MFCD00065927, 2,3-Dihydroxypropanoic acid(20% in water), 2,3-dihydroxypropionic acid, Glyceronic acid, NSC9227, Glyceric Acid (20% in Water,ca.2 mol/L), 2,3-Dihydroxypropanoic acid (20% in water), DL-Glyceric acid; (20% in Water ca. 2mol/L), Glycerolic acid, Glyceric acid, DL-, (+-)-Glyceric acid, beta-Hydroxylactic acid, UNII-70KH64UX7G, glycerol ether, a-hydroxylactic acid, EINECS 207-472-9, 20% in water, GLYCERIC ACID [MI], GLYCERIC ACID, (D), SCHEMBL38462, SCHEMBL405584, 2,3-dihydroxyl-propanoic acid, orb1706210, SCHEMBL9439353, DL-2,3-Dihydroxypropanoic acid, SCHEMBL19459001, DL-Glyceric acid 20% in water, MSK1781, GLYCERIC ACID, (+/-)-, NSC-9227, DL-Glyceric Acid , 20% in water, DL-Glyceric acid; (20% in water), STL268888, AKOS015893067, CS-W018821, FG29286, FS-4174, HY-W018035, SB44946, Propanoic acid,3-dihydroxy-, (.+-.)-, SY054966, DB-053514, DB-070797, DB-072735, D0602, NS00079803, A51166, DL-Glyceric acid - 20% in Water ca. 2mol/L, DL-Glyceric acid; 2,3-dihydroxypropanoic acid, 2,3-Dihydroxypropanoic acid[20% in water w/w], DL-Glyceric Acid (20% in Water, ca. 2mol/L), F143500, Q424906, 3E9B4D59-D526-4D1F-A6D8-566E4D962CA5, DL-GLYCERIC ACID (20% IN WATER, CA. 2MOL/L) 95%, InChI=1/C3H6O4/c4-1-2(5)3(6)7/h2,4-5H,1H2,(H,6,7, 74I
Theoretical properties:
molecular_formula: C3H6O4
molecular_weight: 106.08 g/mol
exact_mass: 106.02660867 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 7
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Glyceric acid is a trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups. It has a role as a fundamental metabolite. It is functionally related to a propionic acid. It is a conjugate acid of a glycerate.
chebi: A trionic acid that consists of propionic acid substituted at positions 2 and 3 by hydroxy groups.
wikipedia: Glyceric acid refers to organic compounds with the formula HOCH2CH(OH)CO2H.  It occurs naturally and is classified as three-carbon sugar acid.  It is chiral. Salts and esters of glyceric acid are known as glycerates.