JAZL/ChemGist-CHON huggingface dataset:
Compound: Trametenolic acid
SMILES: O=C(O)[C@@H]([C@@H]1[C@@]2([C@@](C3=C([C@@]4([C@H](C([C@@H](O)CC4)(C)C)CC3)C)CC2)(C)CC1)C)CCC=C(C)C
InChIKey: NBSBUIQBEPROBM-GIICLEHTSA-N
Synonyms: Trametenolic acid, 24160-36-9, Trametenolic acid B, (+)-trametenolic acid B, 3beta-Hydroxylanosta-8,24-dien-21-oic acid, DTXSID50946989, (2R)-2-[(3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-enoic acid, 8PF73ZP92L, (2R)-2-((2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo(8.7.0.0^(2,7).0^(11,15))heptadec-1(10)-en-14-yl)-6-methylhept-5-enoic acid, (2R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta(a)phenanthren-17-yl)-6-methylhept-5-enoic acid, (2R)-2-[(2S,5S,7R,11R,14R,15R)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methylhept-5-enoic acid, RefChem:933248, DTXCID201527649, Lanosta-8,24-dien-21-oic acid, 3-hydroxy-, (3beta)-, Trametenolicacid, CHEMBL387689, orb1684175, SCHEMBL29575975, CHEBI:173148, HY-N4169, BDBM50486726, EX-A16384, AKOS040760737, (R)-2-((3S,5R,10S,13R,14R,17R)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-6-methylhept-5-enoic acid, DA-58688, 3|A-Hydroxylanosta-8,24-dien-21-oic acid, 3-Hydroxy-(3beta)-Lanosta-8,24-dien-21-oic acid, 3.BETA.-HYDROXYLANOSTA-8,24-DIEN-21-ACID, Q15634148, 3.BETA.-HYDROXYLANOSTA-8,24-DIEN-21-OIC ACID, LANOSTA-8,24-DIEN-21-OIC ACID, 3.BETA.-HYDROXY-, (3.BETA.)-3-HYDROXYLANOSTA-8,24-DIEN-21-OIC ACID, 3.BETA.-HYDROXY-5.ALPHA.-LANOSTA-8,24-DIEN-21-OIC ACID, 5.ALPHA.-LANOSTA-8,24-DIEN-21-OIC ACID, 3.BETA.-HYDROXY-, LANOSTA-8,24-DIEN-21-OIC ACID, 3-HYDROXY-, (3.BETA.)-
Theoretical properties:
molecular_formula: C30H48O3
molecular_weight: 456.7 g/mol
exact_mass: 456.36034539 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 33
topological_polar_surface_area: 57.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 258 - 261 °C
Descriptions:
pubchem: Trametenolic acid B is a triterpenoid.
chembl: TRAMETENOLIC ACID is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Trametenolic acid is an anti-inflammatory sterol isolated from Inonotus obliquus.
Duan et al reported that Trametenolic Acid had exhibited protective effect on the kidneys and ameliorated the progression of Diabetic Nephropathy in db/db Mice (The db/db mice are perfect animal models of type 2 diabetes.) via Nrf2/HO-1 and NF-κB-Mediated Pathways

Trametenolic Acid Mitigated Oxidative Stress in animal studies
Compound: 16874-33-2
SMILES: O=C(O)C1OCCC1
InChIKey: UJJLJRQIPMGXEZ-UHFFFAOYSA-N
Synonyms: 16874-33-2, Tetrahydro-2-furancarboxylic acid, THFC, CJ7M2QK6X3, DTXSID601030927, tetrahydrofuroic acid, RefChem:905517, (+-)-Tetrahydro-2-furoic acid, DTXCID30224439, 605-530-1, 2-Tetrahydrofuroic Acid, TETRAHYDROFURAN-2-CARBOXYLIC ACID, Tetrahydro-2-furoic acid, oxolane-2-carboxylic acid, 2-Furancarboxylic acid, tetrahydro-, MFCD00022473, NSC-521564, Furancarboxylic acid, tetrahydro-, UNII-CJ7M2QK6X3, tetrahydro-furan-2-carboxylic acid, Terazosin Impurity 1, AI3-25435, tetrahydro 2-furanoic acid, EC 605-530-1, SCHEMBL92737, tetrahydrofuran carboxylic acid, orb3029871, SCHEMBL3371203, SCHEMBL4684876, CHEMBL4447232, 2-tetrahydro-furancarboxylic acid, Tetrahydro-2-furoic acid, 97%, UJJLJRQIPMGXEZ-UHFFFAOYSA-, US10562844, Compound 2, (+/-)-tetrahydro-2-furoic acid, BDBM433354, Tetrahydrofurane-2-carboxylic acid, Fr16642, STR03950, BBL001404, NSC521564, rac-tetrahydrofuran-2-carboxylic acid, SBB004298, STL114883, AKOS000120689, AKOS016370856, CS-W018496, EBC-613067, NSC 521564, SB44722, TETRAHYDROFURAN-2-CARBOXYLICACID, (r,s)-tetrahydrofuran-2-carboxylic acid, (RS)-tetrahydro-furan-2-carboxylic acid, (+/-)-Tetrahydrofuran-2-carboxylic acid, SY016410, TS-01601, DB-016192, DB-018123, NS00002284, T1348, EN300-21009, F225736, 1,2,3,4-TETRAHYDROFURAN-2-CARBOXYLIC ACID, Q15634146, F2191-0139, Z104486102, (S)-(-)-Tetrahydro-2-furoic acid;(S)-(-)-2-Carboxy-tetrahydrofuroic-acid, InChI=1/C5H8O3/c6-5(7)4-2-1-3-8-4/h4H,1-3H2,(H,6,7), TERAZOSIN HYDROCHLORIDE IMPURITY, TETRAHYDRO-2-FURANCARBOXYLIC ACID- [USP IMPURITY]
Theoretical properties:
molecular_formula: C5H8O3
molecular_weight: 116.11 g/mol
exact_mass: 116.047344113 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 1
heavy_atom_count: 8
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: Unnamed Compound is a unknown listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Tetrahydro-2-furoic acid is an organic compound with the formula HO2CC4H7O.  It is a colorless oil. Tetrahydro-2-furoic acid is a useful pharmaceutical intermediate relevant to the production of several drugs, including Terazosin for the treatment of prostate enlargement and hypertension.  or high boiling liquid,
SMILES: O=C1OC(c2cc(O)c(O)cc2)C/3C1=C(O)C=C(/C=C/c4cc(O)c(O)cc4)O\C3=C/C(=O)C
InChIKey: ZHEIBRWXIBOUFZ-JSZABBEQSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Xestoquinone
SMILES: O=C1c2c(cc3C(=O)C=CC(c3c2)=O)[C@@]4(CCCc5c4c1oc5)C
InChIKey: HDONDRKCXFRHQQ-FQEVSTJZSA-N
Synonyms: Xestoquinone, 97743-96-9, 1-XQN, (12BS)-2,3-DIHYDRO-12B-METHYL-1H-BENZO(6,7)PHENANTHRO(10,1-BC)FURAN-6,8,11(12BH)-TRIONE, (1S)-1-methyl-14-oxapentacyclo[11.6.1.02,11.04,9.016,20]icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione, (1S)-1-methyl-14-oxapentacyclo(11.6.1.02,11.04,9.016,20)icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione, RefChem:905638, 1-methyl-14-oxapentacyclo(11.6.1.02,11.04,9.016,20)icosa-2(11),3,6,9,13(20),15-hexaene-5,8,12-trione, (+)-Xestoquinone, V44PLT6RWZ, (S)-12b-Methyl-2,3-dihydro-1H-tetrapheno[5,4-bc]furan-6,8,11(12bH)-trione, UNII-V44PLT6RWZ, XESTOQUINONE, (+)-, CHEMBL510492, orb1694816, SCHEMBL12104111, SCHEMBL29814753, DTXSID90913675, BDBM50398330, NSC643406, AKOS040754458, NSC-643406, 1H-Benzo(6,7)phenanthro(10,1-bc)furan-6,8,11(12bH)-trione, 2,3-dihydro-12b-methyl-, (S)-, NCI60_014669, C20073, Q15634140, 12b-Methyl-2,3-dihydro-1H-tetrapheno[5,4-bc]furan-6,8,11(12bH)-trione, (12bS)-12b-Methyl-2,3-dihydro-1H-tetrapheno[5,4-bc]furan-6,8,11(12bH)-trione, 1H-BENZO(6,7)PHENANTHRO(10,1-BC)FURAN-6,8,11(12BH)-TRIONE, 2,3-DIHYDRO-12B-METHYL-, (12BS)-
Theoretical properties:
molecular_formula: C20H14O4
molecular_weight: 318.3 g/mol
exact_mass: 318.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 24
topological_polar_surface_area: 64.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: XESTOQUINONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Xestoquinone is a bio-active isolate of the marine sponge Xestospongia.
Compound: Majdine
SMILES: O=C1Nc2c(OC)c(OC)ccc2[C@]13[C@H]4N(C[C@H]5[C@@H](OC=C([C@H]5C4)C(=O)OC)C)CC3
InChIKey: TTZWEOINXHJHCY-UHJVZONPSA-N
Synonyms: Majdine, DTXSID101045723, 20497-42-1, methyl (1S,4aS,5aS,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro(1,4a,5,5a,7,8,10,10a-octahydropyrano(3,4-f)indolizine-6,3'-1H-indole)-4-carboxylate, Methyl (1S,4aS,5aS,6R,10aS)-6',7'-dimethoxy-1-methyl-2'-oxospiro[1,4a,5,5a,7,8,10,10a-octahydropyrano[3,4-f]indolizine-6,3'-1H-indole]-4-carboxylate, RefChem:155320, DTXCID201527651, Herboxine (Elegantissine), CHEMBL2333535, NS00093708, AH-214/21197001, AH-214/21197007, Q15634137
Theoretical properties:
molecular_formula: C23H28N2O6
molecular_weight: 428.5 g/mol
exact_mass: 428.19473662 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 31
topological_polar_surface_area: 86.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: MAJDINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Majdine is a chemical compound, specifically an alkaloid isolated from Vinca minor and Vinca herbacea. It has potential medicinal properties and is being studied for its various effects.
SMILES: O=C(OC)/C(=C/OC)/[C@@H]1[C@H](CN2CCc3c([C@H]2C1)[nH]c4ccccc34)CC
InChIKey: NMLUOJBSAYAYEM-AZQGJTAVSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: HIRSUTINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: dragomabin
SMILES: O=C(N([C@H](C(=O)N)Cc1ccc(OC)cc1)C)[C@@H](N(C(=O)[C@@H](NC(=O)[C@@H](N(C(=O)[C@H](CCCCC#C)C)C)Cc2ccccc2)C)C)C
InChIKey: JAYHQHZOWYDLDQ-PONGSQKHSA-N
Synonyms: dragomabin, CHEBI:65583, DTXSID501045725, N-methyl-N-[(2S)-2-methyloct-7-ynoyl]-L-phenylalanyl-L-alanyl-N-methyl-L-alanyl-Nalpha,O-dimethyl-L-tyrosinamide, N-methyl-N-((2S)-2-methyloct-7-ynoyl)-L-phenylalanyl-L-alanyl-N-methyl-L-alanyl-Nalpha,O-dimethyl-L-tyrosinamide, RefChem:135771, DTXCID601527653, (2S)-N-((2S)-1-(((2S)-1-(((2S)-1-(((2S)-1-amino-3-(4-methoxyphenyl)-1-oxopropan-2-yl)-methylamino)-1-oxopropan-2-yl)-methylamino)-1-oxopropan-2-yl)amino)-1-oxo-3-phenylpropan-2-yl)-N,2-dimethyloct-7-ynamide, 942039-60-3, CHEMBL391000, SCHEMBL15933419, Q15634131
Theoretical properties:
molecular_formula: C37H51N5O6
molecular_weight: 661.8 g/mol
exact_mass: 661.38393436 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 18
heavy_atom_count: 48
topological_polar_surface_area: 142 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dragomabin is a lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of N-methyl-L-phenylalanyl, L-alanyl, N-methyl-L-alanyl and Nalpha,O-dimethyl-L-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium Lyngbya majuscula and displays antimalarial activity. It has a role as a metabolite and an antimalarial.
chebi: A lipopeptide consisting of a 2-methyloct-7-ynoyl moiety attached to a linear tetrapeptide comprising of <em>N</em>-methyl-<small>L</small>-phenylalanyl, <small>L</small>-alanyl, <em>N</em>-methyl-<small>L</small>-alanyl and <em>N</em>α,<em>O</em>-dimethyl-<small>L</small>-tyrosine units. It is isolated from a Panamanian strain of the marine cyanobacterium <em>Lyngbya majuscula</em> and displays antimalarial activity.
chembl: DRAGOMABIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dragomabin is a lipopeptide isolated from the marine cyanobacteria Lyngbya majuscula.  It has in vitro antimalarial activity.  In 2018, a laboratory synthesis of dragomabin was reported. The synthesis identified a misassignment of the configuration of the stereogenic center on the alkyne-bearing fragment and it was revised from (S) to (R).
SMILES: OC[C@@H]1[C@H]2N3[C@H](c4n(C)c5c(c4C2)cccc5)C[C@H]1/C(=C\C)/C3
InChIKey: UVWQYWHKTZABSO-GVFJQQJRSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: CHEMBL461609
SMILES: O[C@H]([C@H]1[C@@H]2N3CCc4c([C@@H]2C[C@H](C1)C3)[nH]c5ccccc45)C
InChIKey: TVPHSOXWTLOHCG-CCISYGEFSA-N
Synonyms: CHEMBL461609, Q15634126
Theoretical properties:
molecular_formula: C19H24N2O
molecular_weight: 296.4 g/mol
exact_mass: 296.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 22
topological_polar_surface_area: 39.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: HEYNEANINE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Heyneanine is a Tabernaemontana alkaloid with in vitro antitumor activity. It also inhibits butrylcholinesterase.
Compound: 2-Cyclopentene-1-undecanoic acid
SMILES: O=C(O)CCCCCCCCCCC1C=CCC1
InChIKey: SRELFLQJDOTNLJ-UHFFFAOYSA-N
Synonyms: 2-Cyclopentene-1-undecanoic acid, DL-Hydnocarpic acid, 94300-40-0, NSC-313950, 11-cyclopent-2-en-1-ylundecanoic acid, U88T2W388K, Hydnocarpic acid DL-, RefChem:1062946, HYDNOCARPIC ACID, (A+-)-, Hydnocarpic acid, (+/-)-, Hydnocarpic acid DL-form [MI], d-Hydnocarpic acid, UNII-U88T2W388K, NSC313950, NSC51168, Hydnocarpsaeure, (+/-)-hydnocarpic acid, HYDNOCARPIC ACID,(D), SCHEMBL580439, SRELFLQJDOTNLJ-UHFFFAOYSA-N, DTXSID901377178, 11-Cyclopent-2-enyl-undecansaeure, AAA45967, 11-(2-cyclopentenyl)undecanoic acid, 11-cyclopent-2-enyl-undecanoic acid, LMFA01140023, NSC-51168, 11-Cp 11:0, 11-(2-Cyclopenten-1-yl)undecanoic acid #, 11-(2-Cyclopenten-1-yl)undecanoic acid, (+)-, Q2823268
Theoretical properties:
molecular_formula: C16H28O2
molecular_weight: 252.39 g/mol
exact_mass: 252.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 11
heavy_atom_count: 18
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydnocarpic acid is a cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position. It is a long-chain fatty acid, a cyclopentenyl fatty acid and a monounsaturated fatty acid.
chebi: A cyclopentenyl fatty acid consisting of undecanoic acid having a cyclopent-2-enyl group at the 11-position.
wikipedia: Hydnocarpic acid is an unsaturated fatty acid.  It differs from most fatty acids by having a cyclic ring system at the terminus, rather than being entirely straight chain.  It is found in the oil from plants of the genus Hydnocarpus from which it derives its name.
Compound: Saquinavir-NO
SMILES: O=[N+](O[C@@H]([C@@H](NC(=O)[C@@H](NC(=O)c1nc2c(cccc2)cc1)CC(=O)N)Cc3ccccc3)CN4[C@H](C(=O)NC(C)(C)C)C[C@@H]5CCCC[C@@H]5C4)[O-]
InChIKey: SPHXNRBWPVEVAS-UGJKXSETSA-N
Synonyms: Saquinavir-NO, DTXSID601045728, saq-NO, RefChem:931270, DTXCID701527656
Theoretical properties:
molecular_formula: C38H49N7O7
molecular_weight: 715.8 g/mol
exact_mass: 715.36934693 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 14
heavy_atom_count: 52
topological_polar_surface_area: 202 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Saquinavir, sold under the brand name Invirase among others, is an antiretroviral medication used together with other medications to treat or prevent HIV/AIDS. Typically it is used with ritonavir or lopinavir/ritonavir to increase its effect. It is taken by mouth.
Common side effects include nausea, vomiting, diarrhea, and feeling tired. More serious side effects include problems with QT prolongation, heart block, high blood lipids, and liver problems. It appears to be safe in pregnancy. It is in the protease inhibitor class and works by blocking the HIV protease.
Saquinavir was patented in 1988 and first sold in 1995.
Compound: 2-Nitrotoluene
SMILES: O=[N+]([O-])c1c(cccc1)C
InChIKey: PLAZTCDQAHEYBI-UHFFFAOYSA-N
Synonyms: 2-Nitrotoluene, 1-Methyl-2-nitrobenzene, 88-72-2, O-NITROTOLUENE, o-Nitrotoluol, o-Methylnitrobenzene, 2-Methyl-1-nitrobenzene, Toluene, o-nitro-, 2-Methylnitrobenzene, 2-Nitrotoluol, ortho-Nitrotoluol, Benzene, 1-methyl-2-nitro-, ortho-nitrotoluene, NSC 9577, DTXSID4025791, o-mononitrotoluene, 6Q9N88YIAY, NSC-9577, DTXCID005791, CHEBI:33098, UN-1664, RefChem:910149, 201-853-3, NITROTOLUENE, 1321-12-6, 1-methyl-2-nitro-benzene, ONT, MFCD00007157, MLS001055384, SMR000677946, Nitrotoluene, o-, 2-Nitrotoluene, >=99%, CAS-88-72-2, CCRIS 1224, HSDB 2189, Nitrotoluene, o-isomer, EINECS 201-853-3, UNII-6Q9N88YIAY, AI3-16311, 2-nitro toluene, 2-nitro-toluene, Benzene,methylnitro-, o-methyl nitrobenzene, 2-methyl-nitrobenzene, o-Nitrotoluene, liquid, TOLUENE,2-NITRO, ORTHO NITROTOLUENE, NITROTOLUENE, 2-, EC 201-853-3, cid_6944, SCHEMBL8374, WLN: WNR B1, O-NITROTOLUENE [MI], SCHEMBL20187, SCHEMBL26788, SCHEMBL58127, CHEMBL47047, SCHEMBL374613, SCHEMBL374614, SCHEMBL455622, SCHEMBL458354, 2-NITROTOLUENE [HSDB], 2-NITROTOLUENE [IARC], SCHEMBL2490500, SCHEMBL5675005, SCHEMBL8008054, SCHEMBL29859415, BDBM91068, NSC9577, HMS3039E06, 2-Nitrotoluene, analytical standard, Tox21_202393, Tox21_300032, MSK000856, STL283955, AKOS000120143, MSK000856-1000A, NCGC00090723-01, NCGC00090723-02, NCGC00090723-03, NCGC00254124-01, NCGC00259942-01, BS-43806, DB-365209, N0275, NS00005656, EN300-19370, o-Nitrotoluene, liquid [UN1664]  [Poison], C19597, F241126, 2-Nitrotoluene Solution in Acetonitrile, 1000ug/mL, Q2533785, F9995-1659, InChI=1/C7H7NO2/c1-6-4-2-3-5-7(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: Yellowish liquid at ordinary temperature
color: Yellowish liquid at ordinary temperature
odor: Weak, aromatic odor
boiling_point: 431.1 °F at 760 mmHg (NTP, 1992)
melting_point: 14.9 °F (NTP, 1992)
density: 1.1622 at 66.2 °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; 1.6 mmHg at 140 °F (NTP, 1992)
Descriptions:
pubchem: o-Nitrotoluene can cause cancer according to The National Toxicology Program.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 2-Nitrotoluene or ortho-nitrotoluene is an organic compound with the formula CH3C6H4NO2.  It is pale yellow liquid that crystallizes in two forms, called α (−9.27 °C) and β (−3.17 °C).  It is mainly a precursor to o-toluidine, which is an intermediate in the production of various dyes.
Compound: Methoxphenidine
SMILES: O(c1c(cccc1)C(N2CCCCC2)Cc3ccccc3)C
InChIKey: QXXCUXIRBHSITD-UHFFFAOYSA-N
Synonyms: Methoxphenidine, Methoxydiphenidine, 2-Meo-diphenidine, H2W7A6GZGX, 127529-46-8, Piperidine, 1-(1-(2-methoxyphenyl)-2-phenylethyl)-, DTXSID601045730, 1-(1-(2-Methoxyphenyl)-2-phenylethyl)piperidine, 1-[1-(2-methoxyphenyl)-2-phenylethyl]piperidine, RefChem:157048, DTXCID101527658, UNII-H2W7A6GZGX, Piperidine, 1-(1-(2-methoxyphenyl)-2-phenylethyl)-, (+/-)-, MXP, Methoxphenidine (hydrochloride), SCHEMBL9365969, NS00017550, Q15708281
Theoretical properties:
molecular_formula: C20H25NO
molecular_weight: 295.4 g/mol
exact_mass: 295.193614421 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 22
topological_polar_surface_area: 12.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methoxphenidine (methoxydiphenidine, 2-MeO-Diphenidine, MXP) is a dissociative of the diarylethylamine class that has been sold online as a designer drug. Methoxphenidine was first reported in a 1989 patent where it was tested as a treatment for neurotoxic injury. Shortly after the 2013 UK ban on arylcyclohexylamines methoxphenidine and the related compound diphenidine became available on the gray market, where it has been encountered as a powder and in tablet form. Though diphenidine possesses higher affinity for the NMDA receptor, anecdotal reports suggest methoxphenidine has greater oral potency. Of the three isomeric anisyl-substituents methoxphenidine has affinity for the NMDA receptor that is higher than 4-MeO-diphenidine but lower than 3-MeO-diphenidine, a structure–activity relationship shared by the arylcyclohexylamines.
SMILES: O=C1[C@@H]([C@@H](/C=C/[C@@H](O)C/C=C\CC)[C@@H](C1)O)C/C=C\CCCC(=O)O
InChIKey: CBOMORHDRONZRN-QLOYDKTKSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: PROSTAGLANDIN E3 is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Androst-5-ene-3,17-dione
SMILES: O=C1CC2=CC[C@H]3[C@H]4[C@](C(=O)CC4)(C)CC[C@@H]3[C@@]2(C)CC1
InChIKey: SQGZFRITSMYKRH-QAGGRKNESA-N
Synonyms: Androst-5-ene-3,17-dione, 5-Androstene-3,17-dione, 5-Androsten-3,17-dione, 571-36-8, 5-Androstenedione, delta5-Androstene-3,17-dione, HEE11L5C3G, DTXSID10862217, NSC-12873, J79.661A, CHEBI:83865, RefChem:112625, DTXCID301511362, (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo(8.7.0.02,?.011,1?)heptadec-7-ene-5,14-dione, .DELTA.5-Androstene-3,17-dione, Delta(5)-androstene-3,17-dione, .DELTA.5-Androsten-3,17-dione, UNII-HEE11L5C3G, Androst-5-ene-3,17-dione; 5-Androsten-3,17-dione; NSC 12873; ?5-Androstene-3,17-dione, delta5-ADD, NSC12873, NSC 12873, (8R,9S,10R,13S,14S)-10,13-dimethyl-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione, Abiraterone Impurity 74, PRASTERONE_met010, Androst-5-en-3,17-dione, SCHEMBL1419434, CHEMBL1743203, ZB1071, DB01456, PD016300, NS00073271, C20252, Q15277399, (8R,9S,10R,13S,14S)-10,13-dimethyl-1,4,7,8,9,10,11,12,13,14,15,16-dodecahydro-3H-cyclopenta[a]phenanthrene-3,17(2H)-dione
Theoretical properties:
molecular_formula: C19H26O2
molecular_weight: 286.4 g/mol
exact_mass: 286.193280068 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Androst-5-ene-3,17-dione is an androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17. It is a 17-oxo steroid, a 3-oxo-Delta(5)-steroid and an androstanoid.
chebi: An androstanoid that is androst-5-ene bearing two oxo substituents at positions 3 and 17.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Androstenedione, or 4-androstenedione (abbreviated as A4 or Δ4-dione), also known as androst-4-ene-3,17-dione, is an endogenous weak androgen steroid hormone and intermediate in the biosynthesis of estrone and of testosterone from dehydroepiandrosterone (DHEA). It is closely related to androstenediol (androst-5-ene-3β,17β-diol).