JAZL/ChemGist-CHON huggingface dataset:
Compound: NCI60_034895
SMILES: O=C1O[C@H]2CC(=Cc3oc([C@H]([C@@H](CCC1=C2)C(=C)C)O)c(C)c3)C
InChIKey: RCFMTOJVVOOMTO-BZSNNMDCSA-N
Synonyms: NCI60_034895
Theoretical properties:
molecular_formula: C20H24O4
molecular_weight: 328.4 g/mol
exact_mass: 328.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 59.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Lactamide
SMILES: O=C(N)C(O)C
InChIKey: SXQFCVDSOLSHOQ-UHFFFAOYSA-N
Synonyms: Lactamide, 2-Hydroxypropanamide, 2043-43-8, Propanamide, 2-hydroxy-, 2-Hydroxypropionamide, DL-Lactamide, Lactic amide, Lactic acid amide, alpha-Hydroxypropionamide, 4JZP7XJN3O, NSC-9903, NSC-61454, CHEBI:75144, DTXSID90862816, RefChem:798348, DTXCID20811534, 218-049-3, 65144-02-7, .alpha.-Hydroxypropionamide, MFCD00008017, (+/-)-lactamide, 2-hydroxy-propionamide, Propanamide,2-hydroxy-, DL-Lactic acid amide, UNII-4JZP7XJN3O, (R)-(+)-2-Hydroxypropionamide, D,L-lactamide, 2-Hydroxypropionam, NSC 9903, R-(+)-Lactamide 97+% cp 98+% ee, EINECS 218-049-3, iminopropylene glycol, NSC 61454, 2-hydroxy-propanamide, alpha-hydroxypropanamide, 2-Hydroxypropanamide #, DL-Lactamide, 97%, MeCH(OH)CONH2, LACTAMIDE, DL-, CH3CH(OH)CONH2, SCHEMBL27579, SCHEMBL95564, SCHEMBL177670, SCHEMBL1259836, SCHEMBL27814777, SCHEMBL29360331, NSC9903, NSC61454, BBL012097, STK045828, AKOS000491583, AKOS016352359, SB44655, SB44681, SB83792, AS-57860, SY051724, L0001, NS00014861, EN300-72519, D91225, F341750, Q6468911, Z57206008
Theoretical properties:
molecular_formula: C3H7NO2
molecular_weight: 89.09 g/mol
exact_mass: 89.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 6
topological_polar_surface_area: 63.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Lactamide is a monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide. It is a monocarboxylic acid amide and a secondary alcohol. It is functionally related to a rac-lactic acid.
chebi: A monocarboxylic acid amide that is lactic acid in which the carboxylic acid group has been converted to the corresponding carboxamide.
wikipedia: Lactamide is an amide derived from lactic acid.  It is a white crystalline solid with a melting point of 73-76 °C.
Lactamide can be prepared by the catalytic hydration of lactonitrile.
Compound: 2-nitropropane
SMILES: O=[N+]([O-])C(C)C
InChIKey: FGLBSLMDCBOPQK-UHFFFAOYSA-N
Synonyms: 2-nitropropane, 79-46-9, Isonitropropane, Propane, 2-nitro-, Dimethylnitromethane, Nitroisopropane, sec-Nitropropane, Nipar S-20, beta-Nitropropane, 2-Nitro-propane, Nipar S-20 solvent, Nipar S-30 solvent, RCRA waste number U171, DTXSID6020981, GKV234L2QH, propane, 2-nitro, NSC-5369, DTXCID80981, CHEBI:16037, NSC5369, iso-Nitropropane, RefChem:88750, 201-209-1, Isonitro propane, NSC 5369, MFCD00007397, i-C3H7NO2, Nitropropane, 2-, 1-Methylnitroethane, CCRIS 453, HSDB 1134, EINECS 201-209-1, Propane-1,1,1,3,3,3-d6,2-nitro-(9ci), RCRA waste no. U171, UNII-GKV234L2QH, AI3-00109, 2-nitro propane, .beta.-Nitropropane, nipar s-30, EC 201-209-1, 2-Nitropropane, >=96%, SCHEMBL99231, 2-NITROPROPANE [MI], SCHEMBL497801, WLN: WNY1&1, 2-NITROPROPANE [HSDB], 2-NITROPROPANE [IARC], CHEMBL261886, SCHEMBL1487838, SCHEMBL16573465, Tox21_200365, BBL011484, c0555, EBC-47511, STL146596, AKOS000119973, FN16165, CAS-79-46-9, MSK159390-1000M, NCGC00091337-01, NCGC00091337-02, NCGC00257919-01, PD094263, N0249, NS00006722, EN300-19734, C02116, D95323, 2-Nitropropane Solution in Methanol, 1000ug/mL, F098355, L001273, Q209453, F0001-2080, InChI=1/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H, Z104474978
Theoretical properties:
molecular_formula: C3H7NO2
molecular_weight: 89.09 g/mol
exact_mass: 89.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 6
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Pleasant fruity odor.
boiling_point: 248.5 °F at 760 mmHg (NTP, 1992)
melting_point: -135 °F (NTP, 1992)
density: 0.99 at 68 °F (USCG, 1999) - Less dense than water; will float
solubility: greater than or equal to 0.1 mg/mL at 66 °F (NTP, 1992)
flash_point: 75 °F (NTP, 1992)
vapor_pressure: 12.9 mmHg at 68 °F (NTP, 1992)
Descriptions:
pubchem: 2-Nitropropane can cause cancer according to an independent committee of scientific and health experts.
chebi: A secondary nitroalkane that is propane in which a hydrogen at position 2 has been replaced by a nitro group. Mainly used as a solvent (b.p. 120°C).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Nitropropane (2-NP) is an organic compound with the formula (CH3)2CH(NO2).  It is used as a solvent.  It is a colorless liquid and is classified as a nitro compound.
Compound: pseudopterosin A
SMILES: O1[C@@H](Oc2c(O)c(c3[C@@H](C=C(C)C)C[C@@H]([C@@H]4c3c2[C@H](CC4)C)C)C)[C@H](O)[C@@H](O)[C@@H](C1)O
InChIKey: DBGVVIGAVAIWRU-GYGPFBJXSA-N
Synonyms: pseudopterosin A, Pseudopterosin A, (-)-, 104855-20-1, 5P6979KNB7, DTXSID301030380, (3S,7R,9S,9aR)-2,3,7,8,9,9a-Hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propenyl)-1H-phenalen-4-yl-beta-D-xylopyranoside, beta-D-Xylopyranoside, (3S,7R,9S,9aR)-2,3,7,8,9,9a-hexahydro-5-hydroxy-3,6,9-trimethyl-7-(2-methyl-1-propen-1-yl)-1H-phenalen-4-yl, (2S,3R,4S,5R)-2-[[(4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl]oxy]oxane-3,4,5-triol, (2S,3R,4S,5R)-2-(((4R,6S,6aR,9S)-2-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6,6a,7,8,9-hexahydro-4H-phenalen-1-yl)oxy)oxane-3,4,5-triol, RefChem:176980, DTXCID301515471, Pseudopterosin A [MI], UNII-5P6979KNB7, CHEMBL476886, SCHEMBL2877072, Q7255463, (3S,7R,9S,9AR)-2,3,7,8,9,9A-HEXAHYDRO-5-HYDROXY-3,6,9-TRIMETHYL-7-(2-METHYL-1-PROPENYL)-1H-PHENALEN-4-YL-.BETA.-D-XYLOPYRANOSIDE, .BETA.-D-XYLOPYRANOSIDE, (3S,7R,9S,9AR)-2,3,7,8,9,9A-HEXAHYDRO-5-HYDROXY-3,6,9-TRIMETHYL-7-(2-METHYL-1-PROPEN-1-YL)-1H-PHENALEN-4-YL
Theoretical properties:
molecular_formula: C25H36O6
molecular_weight: 432.5 g/mol
exact_mass: 432.25118886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 3
heavy_atom_count: 31
topological_polar_surface_area: 99.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: PSEUDOPTEROSIN A is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Pseudopterosin may refer to:

Pseudopterosin A
Pseudopterosin E
Compound: 3-Nitrotoluene
SMILES: O=[N+]([O-])c1cc(ccc1)C
InChIKey: QZYHIOPPLUPUJF-UHFFFAOYSA-N
Synonyms: 3-Nitrotoluene, 1-Methyl-3-nitrobenzene, m-Nitrotoluene, 99-08-1, 3-Nitrotoluol, Benzene, 1-methyl-3-nitro-, m-Methylnitrobenzene, Toluene, m-nitro-, 3-Methylnitrobenzene, meta-Nitrotoluol, m-Nitrotoluol, 3-Methyl-1-nitrobenzene, DTXSID5021831, NSC 9578, 29A9W826KQ, M-MONONITROTOLUENE, NSC-9578, DTXCID001831, CHEBI:39931, META-NITROTOLUENE, 3-mononitrotoluene, RefChem:95064, 202-728-6, Nitrotoluene, m-, 1-methyl-3-nitro-benzene, 3-Nitrotoluene, 99%, MFCD00007265, CHEMBL114059, MNT, CAS-99-08-1, 3NT, CCRIS 2312, HSDB 2937, Nitrotoluene, m-isomer, EINECS 202-728-6, Method 8330 Calibration Standard Solution B; 3-Nitrotoluene, UNII-29A9W826KQ, m-nitro toluene, EC 202-728-6, WLN: WNR C1, M-NITROTOLUENE [MI], SCHEMBL68605, SCHEMBL92055, 36-37-3, MLS001055494, SCHEMBL261451, SCHEMBL441113, SCHEMBL455697, SCHEMBL458226, 3-NITROTOLUENE [HSDB], SCHEMBL3663579, SCHEMBL5485445, m-Nitrotoluene, liquid or solid, SCHEMBL10731554, SCHEMBL19334362, SCHEMBL31183022, NSC9578, HMS3039H14, 3-Nitrotoluene, analytical standard, Tox21_202435, Tox21_300007, BDBM50008563, EBC-03959, MSK000843, STL283957, AKOS000121051, UN 1664, MSK000843-1000M, NCGC00090732-01, NCGC00090732-02, NCGC00090732-03, NCGC00090732-04, NCGC00254182-01, NCGC00259984-01, BS-43801, SMR000677943, N0274, NS00002108, EN300-21681, C19486, F21441, 3-Nitrotoluene Solution in Methanol, 1000ug/mL, Q2816005, m-Nitrotoluene, liquid or solid [UN1664]  [Poison], F0001-2330, Z104508722, InChI=1/C7H7NO2/c1-6-3-2-4-7(5-6)8(9)10/h2-5H,1H
Theoretical properties:
molecular_formula: C7H7NO2
molecular_weight: 137.14 g/mol
exact_mass: 137.047678466 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 10
topological_polar_surface_area: 45.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Yellow liquid [Note: A solid below 59 degrees F]
color: Yellow liquid [Note: A solid below 59 degrees F]
odor: Weak, aromatic odor
boiling_point: 450.7 °F at 760 mmHg (NTP, 1992)
melting_point: 59.9 °F (NTP, 1992)
density: 1.1571 at 68 °F (USCG, 1999) - Denser than water; will sink
solubility: less than 1 mg/mL at 70 °F (NTP, 1992)
flash_point: 223 °F (NTP, 1992)
vapor_pressure: 0.1 mmHg at 68 °F ; 0.25 mmHg at 86 °F; 1.0 mmHg at 140 °F (NTP, 1992)
Descriptions:
pubchem: 3-nitrotoluene is a mononitrotoluene carrying a nitro group at position 3.
chebi: A mononitrotoluene carrying a nitro group at position 3.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 3-Nitrotoluene or meta-nitrotoluene is an organic compound with the formula CH3C6H4NO2.  It is one of three isomers of nitrotoluene.  A yellow liquid, it is used in the manufacture of meta-toluidine, which is an intermediate in the production of various dyes.
Compound: 1-propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine
SMILES: o1nc(-c2ccc(C)cc2)cc1C3=CCCN(C3)CCC
InChIKey: FOQRKFCLRMMKAT-UHFFFAOYSA-N
Synonyms: 1-propyl-5-(3-p-tolylisoxazol-5-yl)-1,2,3,6-tetrahydropyridine, RefChem:907830, PD 144418, 154130-99-1, PD144418, PD-144418, CHEMBL4088272, 3-(4-methylphenyl)-5-(1-propyl-3,6-dihydro-2H-pyridin-5-yl)-1,2-oxazole, 5-(1-Propyl-1,2,5,6-tetrahydropyridin-3-yl)-3-(p-tolyl)isoxazole, 5-[3-(4-methylphenyl)-1,2-oxazol-5-yl]-1-propyl-1,2,3,6-tetrahydropyridine, SCHEMBL467380, FV9595VZB7, orb1706838, EX-A6830A, GTPL10731, DTXSID90703437, BDBM50251208, AKOS024457192, NCGC00378668-01, MS-24018, DB-238127, HY-108512, CS-0029071, F96318, Q27456166, 1,2,3,6-Tetrahydro-5-(3-(4-methylphenyl)-5-isoxazolyl)-1-propylpyridine, 1,2,3,6-Tetrahydro-5-[3-(4-Methylphenyl)-5-Isoxazolyl]-1-Propyl-Pyridine, Pyridine, 1,2,3,6-tetrahydro-5-(3-(4-methylphenyl)-5-isoxazolyl)-1-propyl-
Theoretical properties:
molecular_formula: C18H22N2O
molecular_weight: 282.4 g/mol
exact_mass: 282.173213330 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 29.3 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: DIGLYCIDYL ETHER
SMILES: O1C(COCC2OC2)C1
InChIKey: GYZLOYUZLJXAJU-UHFFFAOYSA-N
Synonyms: DIGLYCIDYL ETHER, 2238-07-5, Glycidyl ether, Diepoxy propyl ether, Bis(2,3-epoxypropyl) ether, Diallyl Ether Dioxide, Ether, diglycidyl, 2-(oxiran-2-ylmethoxymethyl)oxirane, Ether, bis(2,3-epoxypropyl), 1,2,6,7-Diepoxy-4-oxaheptane, Bis(2,3-epoxy-1 propyl) ether, 2,2'-(Oxybis(methylene))bisoxirane, NSC 54739, Di(2,3-epoxy)propyl ether, Di(2,3-epoxypropyl) ether, 2,2'-(oxybis(methylene))bis(oxirane), HSDB 342, Oxirane, 2,2'-(oxybis(methylene))bis-, Oxirane, 2,2'-[oxybis(methylene)]bis-, EINECS 218-802-6, NSC-54739, bis(2,3-epoxypropyl)ether, BRN 0105358, J53.970H, 8M5933D775, DTXSID4051871, DI-2,3-EPOXYPROPYL ETHER, BIS(2,3-EPOXY-1-PROPYL) ETHER, 5-17-03-00046 (Beilstein Handbook Reference), 2,2'-[oxybis(methylene)]bisoxirane, 2,2'-[Oxybis(methylene)]bis(oxirane), 2,2'-[Oxybis(methylene)]bis[oxirane], 2,2'-OXYBIS(3-(CHLOROMETHYL)OXIRANE), 2,2'-OXYBIS[3-(CHLOROMETHYL)OXIRANE], 2-Epoxypropyl ether, Di(epoxypropyl)ether, RefChem:587622, Di(2,3epoxy)propyl ether, Bis(2,3epoxypropyl) ether, 1,2,6,7Diepoxy4oxaheptane, Ether, bis(2,3epoxypropyl), Bis(2,3epoxy1 propyl) ether, DTXCID7030430, Diglycidyl ether (ACGIH:OSHA), DI(2,3-EPOXYPROPYL)ETHER, 2,2'-(Oxybis(methylene))bis-oxirane, 218-802-6, MFCD00080479, DGE, diglycidylether, Glycidylether, monoglycidyl ether, Ether,3-epoxypropyl), Epichlorohydrin Impurity 1, Epichlorohydrin Impurity 8, diglycidyl ether, AldrichCPR, SCHEMBL15245, Bis(2-oxiranylmethyl) ether #, SCHEMBL6379295, SCHEMBL18038516, 2,2'-(oxybismethylene)bisoxirane, UNII-8M5933D775, NSC54739, WLN: T3OTJ B1O1- BT3OTJ, GEO-04380, Oxirane,2'-[oxybis(methylene)]bis-, AKOS040768876, FD177272, NS00019791, NS00083213, Q2108794
Theoretical properties:
molecular_formula: C6H10O3
molecular_weight: 130.14 g/mol
exact_mass: 130.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 4
heavy_atom_count: 9
topological_polar_surface_area: 34.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Colorless liquid
color: Colorless liquid
odor: Strong, irritating odor
boiling_point: 500 °F at 760 mmHg (EPA, 1998)
density: 1.262 at 77 °F (EPA, 1998) - Denser than water; will sink
flash_point: 147.2 °F (EPA, 1998)
vapor_pressure: 0.09 mmHg at 77 °F (EPA, 1998)
Descriptions:
wikipedia: Bisphenol A diglycidyl ether (commonly abbreviated BADGE or DGEBA) is an organic compound and is a liquid epoxy resin.  The compound is a colorless viscous liquid (commercial samples can appear pale straw-coloured). It is a key component of many epoxy resin formulations. Addition of further Bisphenol A and a catalyst and heat can produce Bisphenol A glycidyl ether epoxy resins of higher molecular weight that are solid.
Compound: DINOTERB
SMILES: O=[N+]([O-])c1c(O)c(cc(c1)[N+](=O)[O-])C(C)(C)C
InChIKey: IIPZYDQGBIWLBU-UHFFFAOYSA-N
Synonyms: DINOTERB, 2-tert-Butyl-4,6-dinitrophenol, 1420-07-1, Dinoterbe, Herbogil, Dntbp, Stirpan forte, 2,4-Dinitro-6-tert-butylphenol, Phenol, 2-(1,1-dimethylethyl)-4,6-dinitro-, Phenol, 2-tert-butyl-4,6-dinitro-, Phenol, o-t-butyl-4,6-dinitro-, 2-(1,1-Dimethylethyl)-4,6-dinitrophenol, 2O5H456CFI, DTXSID7041883, NSC-166496, DTXCID5021883, RefChem:134489, 215-813-8, Phenol, o-tert-butyl-4,6-dinitro-, NSC 166496, Caswell No. 392F, Dinoterb [BSI:ISO], Dinoterbe [ISO-French], Dinoterb [ISO], HSDB 1598, EINECS 215-813-8, EPA Pesticide Chemical Code 228400, BRN 1887173, UNII-2O5H456CFI, 2-tert-Butyl-4,6-dinitrophenol [ISO], DINOTERB [HSDB], Phenol,2-(1,1-dimethylethyl)-4,6-dinitro-, SCHEMBL53794, 4-06-00-03293 (Beilstein Handbook Reference), CHEMBL1994620, SCHEMBL29487271, 4,6-Dinitro-2-tert-butylphenol, CHEBI:81883, 2-tert-butyl-4,6-dinitro-phenol, Phenol, 2-t-butyl-4,6-dinitro-, BAA42007, MSK22613, Tox21_300743, MFCD00031117, NSC166496, AKOS015994017, Dinoterb 10 microg/mL in Acetonitrile, HF-0007, Phenol,1-dimethylethyl)-4,6-dinitro-, Dinoterb 100 microg/mL in Acetonitrile, NCGC00160578-01, NCGC00160578-02, NCGC00254649-01, NCI60_001301, CAS-1420-07-1, DB-042599, Dinoterb, PESTANAL(R), analytical standard, NS00009297, C18671, Q1226713
Theoretical properties:
molecular_formula: C10H12N2O5
molecular_weight: 240.21 g/mol
exact_mass: 240.07462149 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 1
heavy_atom_count: 17
topological_polar_surface_area: 112 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Pale yellow solid
color: Pale yellow solid
odor: Phenol-like
boiling_point: Decomposes above 220 °C
melting_point: 259 °F (EPA, 1998)
solubility: In water, 4.5 mg/L at pH 5, 20 °C
vapor_pressure: 0.0000011 [mmHg]
Descriptions:
pubchem: Dinoterb is a member of phenols and a C-nitro compound.
chembl: DINOTERB is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dinoterb is a chemical compound previously used as a contact herbicide. It is an uncoupler, affecting respiration in mitochondria and photosynthesis in chloroplasts. It is banned for use in the European Union and use was suspended in the United States in 1986.
Compound: FARINAMYCIN
SMILES: O=c1[nH]c(nc2c1cccc2O)-c3cc(N[C@H]4C(=O)C(=C(N)[C@H]([C@@H]4O)O)C(=O)N)c(O)cc3
InChIKey: OLYXGVRSMULUQN-CGTJXYLNSA-N
Synonyms: FARINAMYCIN, DTXSID001030381, RefChem:139942, DTXCID601515470, (3R,4R,5R)-2,4,5-trihydroxy-3-(2-hydroxy-5-(8-hydroxy-4-oxo-3H-quinazolin-2-yl)anilino)-6-iminocyclohexene-1-carboxamide, CHEMBL1928033, SCHEMBL29886333, CHEBI:69016, Q5435317
Theoretical properties:
molecular_formula: C21H19N5O7
molecular_weight: 453.4 g/mol
exact_mass: 453.12844796 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 33
topological_polar_surface_area: 222 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Farinamycin is a natural product found in Streptomyces griseus. It has a role as a metabolite.
chebi: A natural product found in <em>Streptomyces griseus</em>.
chembl: FARINAMYCIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Farinamycin is a quinazoline metabolite that has been isolated from Streptomyces griseus. It is the first known metabolite to be produced by S. griseus that is not a phenoxazinone antibiotic. Farinamycin is formed from the condensation of 3-OH-anthranalite and 3,4-AHBA building blocks that later combine with Enaminomycin C biosynthetically. Many Streptomyces natural products have been used as antibiotics, antifungals, anticancer agents and immunosuppressive agents.
Compound: N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine
SMILES: O(c1c(OC)ccc(c1)CCN(CCC)CCC)CCc2ccccc2
InChIKey: YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Synonyms: N-(4-methoxy-3-phenethoxyphenethyl)-N-propylpropan-1-amine, 149860-29-7, RN9I7K5RVN, CHEMBL190883, (2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl)-dipropyl-amine, Benzeneethanamine, 4-methoxy-3-(2-phenylethoxy)-N,N-dipropyl-, 4-Methoxy-3-(2-phenylethoxy)-N,N-dipropylbenzeneethanamine, [2-(4-Methoxy-3-phenethyloxy-phenyl)-ethyl]-dipropyl-amine, N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine, N-{2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl}-N-propylpropan-1-amine, UNII-RN9I7K5RVN, NE-100 FREE BASE, GTPL6679, SCHEMBL3228699, DTXSID701030382, NE100, BDBM50170660, NCGC00387082-01, NS00116431, BRD-K11443721-003-01-6, N,N-dipropyl-2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethylamine, N,N-dipropyl-2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl-amine, GKY
Theoretical properties:
molecular_formula: C23H33NO2
molecular_weight: 355.5 g/mol
exact_mass: 355.251129295 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 12
heavy_atom_count: 26
topological_polar_surface_area: 21.7 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: Psoralidin
SMILES: O=c1oc2c(cc(CC=C(C)C)c(c2)O)c3c1c4c(cc(O)cc4)o3
InChIKey: YABIJLLNNFURIJ-UHFFFAOYSA-N
Synonyms: Psoralidin, 18642-23-4, 3,9-Dihydroxy-2-prenylcoumestan, G16ZUQ069L, 3,9-dihydroxy-2-(3-methylbut-2-enyl)-[1]benzofuro[3,2-c]chromen-6-one, CHEBI:8616, DTXSID20171903, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-butenyl)-, 3,9-dihydroxy-2-(3-methylbut-2-enyl)-(1)benzofuro(3,2-c)chromen-6-one, RefChem:46517, DTXCID2094394, 6H-Benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-, 3-benzofurancarboxylic acid, 2-(2,4-dihydroxy-5-(3-methyl-2-butenyl)phenyl)-6-hydroxy-, delta-lactone, 683-176-7, 3,9-Dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-benzofuro[3,2-c]chromen-6-one, MFCD10566617, 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro(3,2-c)(1)benzopyran-6-one, 3,9-Dihydroxy-2-(3-methyl-2-butenyl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 3,9-dihydroxy-2-(3-methylbut-2-en-1-yl)-6H-[1]benzofuro[3,2-c][1]benzopyran-6-one, UNII-G16ZUQ069L, Psoralidin (5), Psoralidin (Standard), PSORALIDIN [MI], orb1304238, orb3139516, SCHEMBL3239072, CHEMBL4064323, HY-N0232R, BDBM246524, HMS6019G08, HY-N0232, LMPK12090007, s5464, AKOS026674261, CCG-267867, CS-3757, EBC-221119, NCGC00388431-05, AC-34016, AS-18741, DA-66993, NS00018352, P2605, EN300-6730959, AK-693/40760140, Q7256115, 3,9-dihydroxy-2-(3-methylbut-2-enyl)benzofuro[3,2-c]chromen-6-one, 3,9-dihydroxy-2-(3-methyl-2-buten-1-yl)-6H-benzofuro[3,2-c][1]benzopyran-6-one, 3-BENZOFURANCARBOXYLIC ACID, 2-(2,4-DIHYDROXY-5-(3-METHYL-2-BUTENYL)PHENYL)-6-HYDROXY-, .DELTA.-LACTONE, 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11(16),12,14-heptaen-9-one, 5,14-dihydroxy-4-(3-methylbut-2-en-1-yl)-8,17-dioxatetracyclo[8.7.0.0^{2,7}.0^{11,16}]heptadeca-1(10),2,4,6,11,13,15-heptaen-9-one
Theoretical properties:
molecular_formula: C20H16O5
molecular_weight: 336.3 g/mol
exact_mass: 336.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 25
topological_polar_surface_area: 79.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 290 - 292 °C
Descriptions:
pubchem: Psoralidin is a member of the class of coumestans that is coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively. It has a role as an estrogen receptor agonist and a plant metabolite. It is a delta-lactone, a polyphenol and a member of coumestans. It is functionally related to a coumestan.
chebi: A member of the class of  coumestans that is  coumestan substituted by hydroxy groups at positions 3 and 9 and a prenyl group at position 2 respectively.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Psoralidin is a natural phenolic compound found in the seeds of  Psoralea corylifolia.
SMILES: O=C1OC2C3OC(=O)c4c(c(O)c(O)c(c4)O)-c5c(O)c(O)c(cc5C(OC3C(O)OC2COC(=O)c6cc(O)c(c(c6Oc7c(c8c9c1cc(O)c(c9oc(=O)c8cc7O)O)O)O)O)=O)O
InChIKey: OAZHOQDMOPZBMN-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C41H26O26
molecular_weight: 934.6 g/mol
exact_mass: 934.07123093 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 14
hydrogen_bond_acceptor_count: 26
rotatable_bond_count: 0
heavy_atom_count: 67
topological_polar_surface_area: 433 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: