JAZL/ChemGist-CHON huggingface dataset:
Compound: SCH-900271
SMILES: O=c1[nH]c2oc(=O)cc(c2c([nH]1)=O)CCCC3(CC3)C
InChIKey: ARJKMWXLIHZLQZ-UHFFFAOYSA-N
Synonyms: SCH-900271, 915210-50-3, SCH 900271, UNII-G2283XQ6VJ, 5-(3-(1-Methylcyclopropyl)propyl)-1H-pyrano(2,3-d)pyrimidine-2,4,7(3H)-trione, G2283XQ6VJ, CHEMBL2036958, 2H-Pyrano(2,3-d)pyrimidine-2,4,7(1H,3h)-trione, 5-(3-(1-methylcyclopropyl)propyl)-, 2H-Pyrano[2,3-d]pyrimidine-2,4,7(1H,3H)-trione, 5-[3-(1-methylcyclopropyl)propyl]-, 5-[3-(1-Methylcyclopropyl)propyl]-2H-pyrano[2,3-d]pyrimidine-2,4,7(1H,3H)-trione, 5-(3-(1-Methylcyclopropyl)propyl)-2H-pyrano[2,3-d]pyrimidine-2,4,7(1H,3H)-trione, A1EAD, GTPL8469, orb1695256, SCHEMBL12602910, DTXSID00238609, BDBM50384612, SCH900271, 5-[3-(1-methylcyclopropyl)propyl]-1H-pyrano[2,3-d]pyrimidine-2,4,7-trione, AKOS040753975, DB12433, SB17408, DA-57725, TS-08792, HY-111143, CS-0034406, NS00073129, Q7389144
Theoretical properties:
molecular_formula: C14H16N2O4
molecular_weight: 276.29 g/mol
exact_mass: 276.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 84.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: SCH-900271 is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: SCH 900271 is a nicotinic acid derivative designed to treat dyslipidemia. It reduced plasma free fatty acids levels, but without significant flushing, a side effect common with niacin that limits its usefulness. SCH 900271 is currently in human trials.
Compound: Ethyl 3,4-dihydroxybenzoate
SMILES: O=C(OCC)c1cc(O)c(O)cc1
InChIKey: KBPUBCVJHFXPOC-UHFFFAOYSA-N
Synonyms: Ethyl 3,4-dihydroxybenzoate, 3943-89-3, Ethyl protocatechuate, 3,4-Dihydroxybenzoic Acid Ethyl Ester, Protocatechuic acid ethyl ester, Ethyl-3,4-dihydroxybenzoate, DTXSID2057732, 4YGJ96WTBG, NSC-86130, DTXCID3031521, CHEBI:132364, RefChem:138647, 223-529-0, Benzoic acid, 3,4-dihydroxy-, ethyl ester, MFCD00002199, CHEMBL486216, 3,4-Dihydroxy-benzoic acid ethyl ester, EDHB, UNII-4YGJ96WTBG, 3,4-Dihydroxybenzoic Acid Ethyl Ester; Protocatechuic Acid Ethyl Ester; Ethyl Protocatechuate; NSC 619681; NSC 86130;, EINECS 223-529-0, NSC 86130, EC 223-529-0, 3,4-DHBEEOP, SCHEMBL39791, ethyl 3,4-dihydroxy benzoate, Ethyl-3,4-dihydroxy-benzoate, orb1301586, Protocatechuic acid, ethyl ester, SCHEMBL29625511, HMS6018C11, NSC86130, Tox21_113836, BDBM50428394, NSC619681, SBB063061, AKOS015856218, Protocatechuic acid ethyl ester, 97%, AC-9614, CS-W017125, EBC-615421, FD02005, FD16015, HY-W016409, NSC-619681, PS-4053, 3,4-Dihydroxybenzoic acid, ethyl ester, Benzoic acid,4-dihydroxy-, ethyl ester, NCGC00253717-01, BP-14193, SY017737, CAS-3943-89-3, DB-013234, D0571, NS00006102, ST50825182, F214894, SR-01000944711, Q3277971, SR-01000944711-1, F0001-1109, Ethyl 3,4-dihydroxybenzoate(Discontinued,See C4X-1069119), InChI=1/C9H10O4/c1-2-13-9(12)6-3-4-7(10)8(11)5-6/h3-5,10-11H,2H2,1H
Theoretical properties:
molecular_formula: C9H10O4
molecular_weight: 182.17 g/mol
exact_mass: 182.05790880 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 13
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Ethyl 3,4-dihydroxybenzoate is an ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa. It has a role as an EC 1.14.11.2 (procollagen-proline dioxygenase) inhibitor, an antioxidant, an antibacterial agent, an apoptosis inducer and a plant metabolite. It is an ethyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid.
chebi: An ethyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with ethanol. It is the anti-oxidative component of peanut seed testa.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Ethyl protocatechuate is a phenolic compound. It can be found in the peanut seed testa. It is also present in wine. It is the ethylic ester of protocatechuic acid.
The compound is a prolyl 4-hydroxylase inhibitor and can be used to protect the myocardium.
Compound: Corosolic acid
SMILES: O=C(O)[C@]12[C@H](C3=CC[C@@H]4[C@@]5([C@H](C([C@@H](O)[C@@H](C5)O)(C)C)CC[C@]4([C@]3(C)CC1)C)C)[C@H]([C@H](C)CC2)C
InChIKey: HFGSQOYIOKBQOW-ZSDYHTTISA-N
Synonyms: Corosolic acid, 4547-24-4, 2-alpha-Hydroxyursolic acid, AMX2I57A98, DTXSID70904142, (1S,2R,4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylic acid, Urs-12-en-28-oic acid, 2,3-dihydroxy-, (2alpha,3beta)-, 2alpha-hydroxyursoloic acid, RefChem:33604, DTXCID501332027, 610-253-4, 2alpha-Hydroxyursolic acid, Colosic acid, Corosolic-acid, MFCD06794973, Glucosol, 2alpha,3beta-dihydroxyurs-12-en-28-oic acid, CHEMBL391533, (1S,2R,4aS,6aS,6bR,8aR,10R,11R,12aR,12bR,14bS)-10,11-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid, (2alpha,3beta)-2,3-Dihydroxy-urs-12-en-28-oic Acid, Corsolic acid, (2a,3b)-2,3-dihydroxy-urs-12-en-28-oic acid, UNII-AMX2I57A98, Colosolic acid; Corsolic acid; Glucosol, Corosolic acid (Standard), 2alpha-hydroxy ursolic acid, 2alpha-hydroxyl ursolic acid, MLS000563488, SCHEMBL335528, (2alpha,3beta)-2,3-Dihydroxyurs-12-en-28-oic acid, orb1304246, orb3140209, COROSOLIC ACID [USP-RS], CHEBI:67895, HY-N0280R, Ursolic acid (2-alpha-hydroxy-), Corosolic acid, analytical standard, HY-N0280, MSK40240, BDBM50222205, s9041, 2-.ALPHA.-HYDROXYURSOLIC ACID, AKOS032948365, CCG-269470, CS-3798, EBC-457055, FC64987, NCGC00247602-01, AC-33935, BS-42423, SMR000232346, SY068845, Q5172335, BRD-K27885593-001-06-8, 2alpha,2beta-dihydroxy-18beta-ursan-12-ene-28-oic acid, COROSOLIC ACID (CONSTITUENT OF BANABA LEAF) [DSC], Corosolic acid from Lagerstroemia speciosa, >=98% (HPLC), Corosolic acid, United States Pharmacopeia (USP) Reference Standard, URS-12-EN-28-OIC ACID, 2,3-DIHYDROXY-, (2.ALPHA.,3.BETA.)-
Theoretical properties:
molecular_formula: C30H48O4
molecular_weight: 472.7 g/mol
exact_mass: 472.35526001 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 34
topological_polar_surface_area: 77.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Corosolic acid is a natural product found particularly in Rhododendron species and Eriobotrya japonica. It has a role as a metabolite.
chebi: A natural product found  particularly in <em>Rhododendron</em> species and <em>Eriobotrya japonica</em>.
chembl: COROSOLIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Corosolic acid is a pentacyclic triterpene acid found in Lagerstroemia speciosa. It is similar in structure to ursolic acid, differing only in the fact that it has a 2-alpha-hydroxy group.
Compound: Fullerene C70
SMILES: c12c3c4c5c6c7c8c9c%10c%11c%12c%13c%14=C%15c(c5C%16=c4c=%17c1c%18c%19c%20c%21c%22c%23c(c%12c%24c%25=C%26c(c%18C%17C%27=C%26C(=C%24%13)C%15=C%16%27)c%20c%25%23)c%28c%29c%22C%30=c%21c%31c%19c2c%32=C%31C%33=C%30C%34=C%29c(c9C%35=c8c%36c6c3c%32=C%36C%33=C%35%34)c%28%11)c7c%14%10
InChIKey: ATLMFJTZZPOKLC-UHFFFAOYSA-N
Synonyms: Fullerene C70, 115383-22-7, Fullerene 70, Fullerene-C70, DTXSID90151050, RefChem:607693, DTXCID9073541, 634-223-5, C70 Fullerene, [5,6]-Fullerene-C70, [5,6]Fullerene-C70-D5h(6), (C70-D5h(6))[5,6]fullerene, [70-D5h]fullerene, (5,6)-Fullerene-C70, rugbyballene, Carbon C70, Buckminsterfullerene C70, Fullerene C70 >98%, Fullerene C70 >99%, SCHEMBL333284, SCHEMBL29353623, CHEBI:33195, [5,6]Fullerene-C70-D5h(6, ATLMFJTZZPOKLC-UHFFFAOYSA-N, Fullerene C70 (purified by sublimation) [for organic electronics], (5,6)Fullerene-C70-D5h (6), AKOS037648485, FF44633, BS-14126, SY070278, B1694, F1233, NS00074155, D82998, F556448, F556449, F841024, Q3885009
Theoretical properties:
molecular_formula: C70
molecular_weight: 840.7 g/mol
exact_mass: 840 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 70
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: C70 fullerene is a fullerene.
wikipedia: C70 fullerene is the fullerene molecule consisting of 70 carbon atoms. It is a cage-like fused-ring structure which resembles a rugby ball, made of 25 hexagons and 12 pentagons, with a carbon atom at the vertices of each polygon and a bond along each polygon edge. A related fullerene molecule, named buckminsterfullerene (or C60 fullerene) consists of 60 carbon atoms.
It was first intentionally prepared in 1985 by Harold Kroto, James R. Heath, Sean O'Brien, Robert Curl and Richard Smalley at Rice University. Kroto, Curl and Smalley were awarded the 1996 Nobel Prize in Chemistry for their roles in the discovery of cage-like fullerenes. The name is a homage to Buckminster Fuller, whose geodesic domes these molecules resemble.
Compound: Bullatacin
SMILES: O=C1O[C@@H](C)C=C1C[C@H](O)CCCCCCCCCC[C@@H](O)[C@@H]2O[C@@H]([C@@H]3O[C@@H]([C@@H](O)CCCCCCCCCC)CC3)CC2
InChIKey: MBABCNBNDNGODA-LUVUIASKSA-N
Synonyms: Bullatacin, 123123-32-0, Rolliniastatin 2, DTXSID501030029, RefChem:178811, DTXCID801526401, (2S)-4-((2S,13R)-2,13-dihydroxy-13-((2R,5R)-5-((2R,5R)-5-((1R)-1-hydroxyundecyl)tetrahydrofuran-2-yl)tetrahydrofuran-2-yl)tridecyl)-2-methyl-2H-furan-5-one, squamocin-G, (2S)-4-[(2R,13R)-2,13-dihydroxy-13-[(2R,5R)-5-[(2R,5R)-5-[(1S)-1-hydroxyundecyl]oxolan-2-yl]oxolan-2-yl]tridecyl]-2-methyl-2H-furan-5-one, REL-SQUAMOCIN-G, CHEMBL281475, orb1698012, SCHEMBL11961388, CHEBI:68972, MBABCNBNDNGODA-LUVUIASKSA-N, AKOS040750933
Theoretical properties:
molecular_formula: C37H66O7
molecular_weight: 622.9 g/mol
exact_mass: 622.48085444 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 25
heavy_atom_count: 44
topological_polar_surface_area: 105 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Bullatacin is a polyketide. It has a role as a metabolite.
chembl: REL-SQUAMOCIN-G is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Bullatacin is a bis(tetrahydrofuranoid) fatty acid lactone found in some fruits from Annonaceae family. It is a member of the class of compounds known as acetogenins.
Compound: Atromentin
SMILES: O=C1C(O)=C(C(=O)C(=C1c2ccc(O)cc2)O)c3ccc(O)cc3
InChIKey: FKQQKMGWCJGUCS-UHFFFAOYSA-N
Synonyms: Atromentin, 519-67-5, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)cyclohexa-2,5-diene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-1,4-benzoquinone, NSC-187730, 2,5-DIHYDROXY-3,6-BIS(4-HYDROXYPHENYL)-2,5-CYCLOHEXADIENE-1,4-DIONE, p-Benzoquinone, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-, CHEBI:149660, DTXSID60199863, 2,5-Cyclohexadiene-1,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-, 59557692U6, RefChem:115520, DTXCID20122354, CHEMBL4593579, NSC 187730, orb1986485, SCHEMBL9176577, FKQQKMGWCJGUCS-UHFFFAOYSA-N, GLXC-20759, BDBM50536674, NSC187730, UNII-59557692U6, AKOS040750627, C23042, doi:10.14272/FKQQKMGWCJGUCS-UHFFFAOYSA-N.1, Q4817643, p-Benzoquinone,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-, 2,4-dione, 2,5-dihydroxy-3,6-bis(4-hydroxyphenyl)-, 2,5-dihydroxy-3,6-bis(p-hydroxyphenyl)-p-benzoquinone, 2,5-Dihydroxy-3,6-bis(4-hydroxyphenyl)benzo-1,4-quinone #, 3',4,4'',6'-tetrahydroxy[1,1':4',1''-terphenyl]-2',5'-dione, 1(4),2(3),2(6),3(4)-tetrahydroxy[1(1),2(1):2(4),3(1)-terphenyl]-2(2),2(5)-dione, 1~4~,2~3~,2~6~,3~4~-Tetrahydroxy[1~1~,2~1~:2~4~,3~1~-terphenyl]-2~2~,2~5~-dione
Theoretical properties:
molecular_formula: C18H12O6
molecular_weight: 324.3 g/mol
exact_mass: 324.06338810 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 115 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Atromentin is a member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties. It has a role as an EC 1.3.1.9 [enoyl-[acyl-carrier-protein] reductase (NADH)] inhibitor, a biological pigment, an antibacterial agent, an antineoplastic agent, an anticoagulant, an apoptosis inducer and a fungal metabolite. It is a member of dihydroxy-1,4-benzoquinones and a polyphenol. It is a conjugate acid of an atromentin(1-).
chebi: A member of the class of dihydroxy-1,4-benzoquinones that is 2,5-dihydroxycyclohexa-2,5-diene-1,4-dione which is substituted by a 4-hydroxyphenyl group at positions 3 and 6. It is a mushroom pigment isolated from several fungi species and acts as a smooth muscle stimulant, and exhibits anticoagulant, antibacterial and antineoplastic properties.
wikipedia: Atromentin is a natural chemical compound found in Agaricomycetes fungi in the orders Agaricales and Thelephorales. It can also be prepared by laboratory synthesis. Chemically, it is a polyphenol and a benzoquinone.
Compound: 2-Diisopropylaminoethanol
SMILES: OCCN(C(C)C)C(C)C
InChIKey: ZYWUVGFIXPNBDL-UHFFFAOYSA-N
Synonyms: 2-Diisopropylaminoethanol, RefChem:819300, 2-(Diisopropylamino)ethanol, 96-80-0, (Diisopropylamino)ethanol, Diisopropylethanolamine, N,N-Diisopropylethanolamine, N,N-Diisopropyl ethanolamine, N,N-Diisopropylaminoethanol, Ethanol, 2-[bis(1-methylethyl)amino]-, (N,N-Diisopropylamino)ethanol, Ethanol, 2-(diisopropylamino)-, 2-(Diisopropylamino)ethyl alcohol, 2-[di(propan-2-yl)amino]ethanol, NSC 45475, 2-[Bis(Propan-2-Yl)Amino]Ethan-1-Ol, DK7FND4TJZ, Monoethanoldiisopropylamine, 2-Diisopropylamino-ethanol, Ethanol, 2-(bis(1-methylethyl)amino)-, DTXSID6021822, 2-[bis(1-methylethyl)amino]ethanol, MFCD00008869, NSC-45475, 2-(dipropan-2-ylamino)ethanol, Diisopropyl ethanolamine, 2-(di(propan-2-yl)amino)ethanol, 2-(BIS(1-METHYLETHYL)AMINO)ETHANOL, EINECS 202-536-2, BRN 1697955, Aminoalkohol, AI3-26461, DIPAE, UNII-DK7FND4TJZ, (Diisopropylethanol)amine, (Diisopropylamino)methanol, Ethanol, diisopropylamino-, SCHEMBL35561, SCHEMBL96573, 4-04-00-01504 (Beilstein Handbook Reference), N,N-(Diisopropyl)ethanolamine, N,N-(Diisopropylethanol)amine, CHEMBL122184, DTXCID101822, 2-(N,N-diisopropylamino)ethanol, ZYWUVGFIXPNBDL-UHFFFAOYSA-, NSC45475, Tox21_301869, WLN: Q2NY1&1&Y1&1, BBL010947, STK802048, 2-(Diisopropylamino)ethanol, >=99%, AKOS005622713, N,N-DIISOPROPYL-2-AMINOETHANOL, 2-[Di(propan-2-yl)amino]ethan-1-ol, UN 2825, CAS-96-80-0, NCGC00255178-01, VS-02763, D1062, NS00040502, propane, 2-N-(2-hydroxyethyl)-N-isopropylamino-, Q6951322, InChI=1/C8H19NO/c1-7(2)9(5-6-10)8(3)4/h7-8,10H,5-6H2,1-4H3
Theoretical properties:
molecular_formula: C8H19NO
molecular_weight: 145.24 g/mol
exact_mass: 145.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 10
topological_polar_surface_area: 23.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
flash_point: 175 °F (NFPA, 2010)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: N,N-Diisopropylaminoethanol (DIPA) is a processor for production of various chemicals and also an intermediate in the production of the nerve agents VX and NX.  It is a colorless liquid, although aged samples can appear  yellow.
Compound: Sophoricoside
SMILES: O=c1c2c(occ1-c3ccc(O[C@@H]4O[C@@H]([C@@H](O)[C@@H]([C@H]4O)O)CO)cc3)cc(O)cc2O
InChIKey: ISQRJFLLIDGZEP-CMWLGVBASA-N
Synonyms: Sophoricoside, 152-95-4, Genistein sophoricoside, 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one, 5',7'-Dihydroxy-4'-glucosyloxyisoflavone, J0407L5MGM, Genistein, 4'-beta-D-glucopyranoside, DTXSID601017840, 5,7-dihydroxy-3-(4-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)chromen-4-one, RefChem:184366, DTXCID001476022, 4H-1-BENZOPYRAN-4-ONE, 3-(4-(BETA-D-GLUCOPYRANOSYLOXY)PHENYL)-5,7-DIHYDROXY-SOPHORICOSIDE, 5,7-dihydroxy-3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-4H-chromen-4-one, Genistein sophoricoside [MI], CHEMBL486626, 4H-1-Benzopyran-4-one,3-[4-(b-D-glucopyranosyloxy)phenyl]-5,7-dihydroxy-, MFCD01075138, Genistein 4'-b-D-glucopyranoside, 3-{4-[(2S,4S,5S,3R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)(2H-3,4,5,6-tetrahydr opyran-2-yloxy)]phenyl}-5,7-dihydroxychromen-4-one, UNII-J0407L5MGM, GENISTEIN-4'-O-GLUCOSIDE, MFCD01084295, Sophoricoside (Standard), orb1304397, orb3140026, SCHEMBL1156059, SCHEMBL29860355, HY-N0423R, genistein-4'-O-beta-D-glucoside, CHEBI:188772, ISQRJFLLIDGZEP-CMWLGVBASA-N, HY-N0423, Genistein 4'-Beta-D-glucopyranoside, genistein-4'-O-beta-glucopyranoside, 4-(5,7-dihydroxy-4-oxo-4H-chromen-3-yl)phenyl beta-D-glucopyranoside, BDBM50242276, SBB015797, STK918164, AKOS000272974, AC-7997, EBC-617353, MS08127, 4H-1-Benzopyran-4-one, 3-(4-(beta-D-glucopyranosyloxy)phenyl)-5,7-dihydroxy- sophoricoside, NCGC00142616-01, 5,7-dihydroxy-3-(4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-4H-chromen-4-one, 5,7-dihydroxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxyphenyl]chromen-4-one, AS-12103, BP-42511, DA-58005, ST070634, CS-0008948, GENISTEIN, 4'-.BETA.-D-GLUCOPYRANOSIDE, Q7563141, 3-[4-(?-D-Glucopyranosyloxy)phenyl]-5,7-dihydroxy-4H-1-benzopyran-4-one, 4-(5,7-Dihydroxy-4-oxo-4H-1-benzopyran-3-yl)phenyl beta-D-glucopyranoside, 100455-45-6, 4H-1-BENZOPYRAN-4-ONE, 3-(4-(.BETA.-D-GLUCOPYRANOSYLOXY)PHENYL)-5,7-DIHYDROXY- SOPHORICOSIDE, 5,7-dihydroxy-3-[4-[[3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]phenyl]-1-benzopyran-4-one
Theoretical properties:
molecular_formula: C21H20O10
molecular_weight: 432.4 g/mol
exact_mass: 432.10564683 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 10
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 166 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Sophoricoside is an acrovestone and an isoflavonoid.
chembl: SOPHORICOSIDE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Sophoricoside is an isoflavone genistein glycoside found in the dried ripe fruit of Styphnolobium japonicum (L.) Schott, which is used in traditional Chinese medicine. At the time the chemical was discovered and named, the plant was called Sophora japonica L.
Compound: 57756-45-3
SMILES: n12c3c(cccc3c4c1CCCC4)CNCC2
InChIKey: OIGHTPDWPMLMGT-UHFFFAOYSA-N
Synonyms: 57756-45-3, WAY 629, 1,2,3,4,8,9,10,11-octahydro-[1,4]diazepino[6,7,1-jk]carbazole, WAY-629, V59TZ3ACG6, CHEMBL258465, WAY629, 7,10-Diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17),11(16)-tetraene, 4,5,6,7,9,10,11,12-Octahydro[1,4]diazepino[6,7,1-jk]carbazole, [1,4]Diazepino[6,7,1-jk]carbazole, 4,5,6,7,9,10,11,12-octahydro-, (1,4)Diazepino(6,7,1-jk)carbazole, 4,5,6,7,9,10,11,12-octahydro-, 4,5,6,7,9,10,11,12-Octahydro(1,4)diazepino(6,7,1-jk)carbazole, NCGC00025360-01, Tocris-2173, UNII-V59TZ3ACG6, orb1740413, SCHEMBL7669760, DTXSID4042591, SCHEMBL29462303, CHEBI:92969, LSM-3233, 1,2,3,4,8,9,10,11-Octahydro[1,4]diazepino[6,7,1-jk]carbazole, BDBM50237250, MS-33233, CS-0138410, L021440, Q7946887, BRD-K55430733-003-01-6, BRD-K55430733-003-02-4
Theoretical properties:
molecular_formula: C15H18N2
molecular_weight: 226.32 g/mol
exact_mass: 226.146998583 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 17
topological_polar_surface_area: 17 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: LSM-3233 is a member of carbazoles.
wikipedia: KUMA (1290 AM, "News/Talk 1290") is a radio station licensed to serve Pendleton, Oregon, United States.  The station is owned by Randolph and Debra McKone's Elkhorn Media Group and the broadcast license is held by EMG2, LLC.
Compound: Camfetamine
SMILES: N(C1C(c2ccccc2)C3CCC1C3)C
InChIKey: CTVMYAZECFXZLN-UHFFFAOYSA-N
Synonyms: Camfetamine, N-Methyl-3-phenyl-norbornan-2-amine, 3E7N2GO76U, UNII-3E7N2GO76U, DTXSID401017199, N-Methyl-3-phenylbicyclo[2.2.1]heptan-2-amine, 2-NORBORNANAMINE, N-METHYL-3-PHENYL-, N-METHYL-3-PHENYLBICYCLO(2.2.1)HEPTAN-2-AMINE, BICYCLO(2.2.1)HEPTAN-2-AMINE, N-METHYL-3-PHENYL-, RefChem:123118, DTXCID401475383, 92499-19-9
Theoretical properties:
molecular_formula: C14H19N
molecular_weight: 201.31 g/mol
exact_mass: 201.151749610 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 2
heavy_atom_count: 15
topological_polar_surface_area: 12 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Camfetamine (N-methyl-3-phenyl-norbornan-2-amine) is a stimulant drug closely related to the appetite suppressant fencamfamine, being its N-methyl homologue. It has been sold as a designer drug following the banning of mephedrone and related substituted cathinone derivatives in many countries, and reportedly has slightly stronger stimulant effects than fencamfamine, but with correspondingly more severe side effects.
SMILES: O=C1C=C2[C@]([C@H]([C@H](OC(=O)/C(=C\C)/C)CC2)C)(C)C[C@H]1C(=C)C
InChIKey: ISTBXSFGFOYLTM-NZEDGPFZSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An enoate ester obtained by formal condensation of the carboxy group of angelic acid with the hydroxy group of (1<i>R</i>,2<i>R</i>,7<i>S</i>,8a<i>R</i>)-1,8a-dimethyl-6-oxo-7-(prop-1-en-2-yl)-1,2,3,4,6,7,8,8a-octahydronaphthalen-2-ol.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.