JAZL/ChemGist-CHON huggingface dataset:
Compound: Toxin C
SMILES: O=C(O)C(NCC(N)C(=O)O)CNC(C(=O)O)CC(=O)O
InChIKey: XFTWUNOVBCHBJR-UHFFFAOYSA-N
Synonyms: Toxin C, 3484-65-9, Toxin C (Pyrenophora teres), SCHEMBL18789475, CHEBI:180884, N-[2-(2-Amino-2-carboxyethyl)amino]-2-carboxyaspartic acid, 9CI
Theoretical properties:
molecular_formula: C10H17N3O8
molecular_weight: 307.26 g/mol
exact_mass: 307.10156451 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 11
rotatable_bond_count: 11
heavy_atom_count: 21
topological_polar_surface_area: 199 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 230 - 236 °C
Descriptions:
{"pubchem": "Aspergillomarasmine A is an aspartic acid derivative.", "chebi": null, "chembl": null, "wikipedia": "Botulinum toxin, botulinum neurotoxin, or botox is a neurotoxic protein produced by the bacterium Clostridium botulinum and related species, and it is considered the deadliest known natural substance ever recorded in the chemical literature. It prevents the release of the neurotransmitter acetylcholine from axon endings at the neuromuscular junction, thus causing flaccid paralysis. The toxin causes the disease botulism. The strongly diluted and locally applied toxin is also used commercially for medical and cosmetic purposes. Botulinum toxin is an acetylcholine release inhibitor and a neuromuscular blocking agent. Botulinum toxin was developed as a biological agent by the Soviet, United States, and Iraqi biological weapons programs.\nThe seven main types of botulinum toxin are named types A to G (A, B, C1, C2, D, E, F and G). New types are occasionally found. Types A and B are capable of causing disease in humans, and are also used commercially and medically. Types C\u2013G are less common; types E and F can cause disease in humans, while the other types cause disease in other animals.\nIn 2025 the structure of the complete 14 subunit botulinum neurotoxin complex (L-PTC) was solved.\n\nIntoxication can occur naturally as a result of either wound or intestinal infection or by ingesting formed toxin in food. The estimated human median lethal dose of type A toxin is 1.3\u20132.1 ng/kg intravenously or intramuscularly, 10\u201313 ng/kg when inhaled, or 1 \u03bcg/kg when taken by mouth.\nBotulinum toxin is also notable for the paradoxical relationship between its extreme toxicity and its controlled therapeutic use. When administered in highly diluted, precisely measured doses, it can selectively inhibit muscle contraction, making it valuable in the treatment of conditions such as muscle spasticity, chronic migraines, and certain neurological disorders. This dual nature underscores the importance of dosage and delivery route in toxicology, as a substance that is lethal at nanogram quantities can be safely and effectively employed in medicine under strict regulation and clinical oversight.\n\n"}
Compound: SCHEMBL2111683
SMILES: O=C1[C@@H]2[C@]3(O)[C@@H](C[C@H](O)CC3)CC[C@H]2[C@@H]4CC[C@@H]([C@]4(C1)C)C(=O)C
InChIKey: ICICFVFEPDWWAQ-MNYWXNLXSA-N
Synonyms: SCHEMBL2111683
Theoretical properties:
molecular_formula: C20H30O4
molecular_weight: 334.4 g/mol
exact_mass: 334.21440943 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 24
topological_polar_surface_area: 74.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: fructose-asparagine
SMILES: O=C(O)C(NCC1(OCC(O)C(C1O)O)O)CC(=O)N
InChIKey: AOBQWGHMIKNEHI-UHFFFAOYSA-N
Synonyms: fructose-asparagine, 34393-27-6, SCHEMBL19614409, JBA39327, N2-(1-Deoxy-D-fructos-1-yl)-L-asparagine; (S)-1-[(3-Amino-1-carboxy-3-oxopropyl)amino]-1-deoxy-D-fructose; 1-[(2-Carbamoyl-1-carboxyethyl)amino]-1-deoxy-fructose; 1-Deoxy-1-L-asparagino-D-fructose; N-(1-Deoxy-D-fructosyl)-L-asparagine;
Theoretical properties:
molecular_formula: C10H18N2O8
molecular_weight: 294.26 g/mol
exact_mass: 294.10631554 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 7
hydrogen_bond_acceptor_count: 9
rotatable_bond_count: 6
heavy_atom_count: 20
topological_polar_surface_area: 183 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Fructose-asparagine (F-Asn) is a glycosylamine compound that is most notably used by Salmonella during Salmonella-mediated inflammation of the intestine.  In addition to Salmonella, several other species of bacteria may utilize fructose-asparagine as a nutrient. The name of the genetic locus that encodes the uptake capability in Salmonella is fra.  This fra locus has five genes: fraR (a regulator), fraB a fructose-asparagine deglycase, fraD a sugar kinase, fraA a fructose-asparagine transporter, and fraE a L-asparaginase. Notably, mutations in fraB cause the buildup of the toxic intermediate 6-phosphofuctose-aspartate (6-P-F-Asp).  The buildup of 6-P-F-Asp has a bacteriostatic effect on fraB mutant cells, making FraB a potential drug target.
Compound: nudol
SMILES: O(c1c(OC)c(O)cc2c1c3c(cc(O)cc3)cc2)C
InChIKey: JZIYNZGPIKGKQC-UHFFFAOYSA-N
Synonyms: nudol, 86630-46-8, 3,4-dimethoxyphenanthrene-2,7-diol, 2,7-Phenanthrenediol, 3,4-dimethoxy-, YB2NXM248V, DTXSID60235735, RefChem:927983, DTXCID90158226, 2,7-dihydroxy-3,4-dimethoxyphenanthrene, UNII-YB2NXM248V, CHEMBL253983, orb1679999, SCHEMBL3971615, HY-N7385, AKOS040763763, DA-76339, 3,4-DIMETHOXY-2,7-PHENANTHRENEDIOL, CS-0114666, D85196, Q18355316
Theoretical properties:
molecular_formula: C16H14O4
molecular_weight: 270.28 g/mol
exact_mass: 270.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 20
topological_polar_surface_area: 58.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NUDOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: System A-235 PL-19 Nudol (Russian: Система А-235 / ПЛ-19-181М / Нудоль) is a Russian hypersonic anti-ballistic missile and anti-satellite weapon system in development. It is designed to deflect a nuclear attack on Moscow and other regions within European Russia. The main developer of the system is JSC Concern VKO Almaz-Antey. The new system should replace the current one — A-135. The two main differences will be that the A-235 will use conventional warheads and it will be road-mobile.
According to reports in early 2018, the system will not be equipped with nuclear warheads. According to Russian sources, the system will be deployed at points surrounding Moscow by the end of 2018.
The new PRS-1M (45T6) is a modernized variant of the PRS-1 (53T6 Gazelle) and can use nuclear or conventional warheads. It can hit targets at ranges of 350 km and altitudes of 50 km.
The long-range missiles will most likely be equipped with nuclear warheads, while the others will have kinetic energy warheads. Testing of new missiles for the A-235 Samolyot-M system began in August 2014.
Compound: Orchinol
SMILES: O(c1c2-c3c(cc(O)cc3)CCc2cc(c1)OC)C
InChIKey: HOVUVTNDNLNINP-UHFFFAOYSA-N
Synonyms: Orchinol, 41060-20-2, 9,10-Dihydro-5,7-dimethoxyphenanthren-2-ol, V897GN013Q, 7-hydroxy-2,4-dimethoxy-9,10-dihydrophenanthrene, RefChem:914662, 9,10-Dihydro-5,7-dimethoxy-2-phenanthrenol, 5,7-dimethoxy-9,10-dihydrophenanthren-2-ol, C10272, AC1L49HH, UNII-V897GN013Q, CHEBI:7779, orb3023170, SCHEMBL28816492, DTXSID90961419, HY-N14544, 2-Phenanthrenol, 9,10-dihydro-5,7-dimethoxy-, 2-PHENANTHROL, 9,10-DIHYDRO-5,7-DIMETHOXY-, Q18357936
Theoretical properties:
molecular_formula: C16H16O3
molecular_weight: 256.30 g/mol
exact_mass: 256.109944368 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 2
heavy_atom_count: 19
topological_polar_surface_area: 38.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Orchinol is a member of phenanthrenes.
wikipedia: Orchinol is a 9,10-dihydrophenanthrene, a type of phenanthrenoid. It can be isolated from infected Orchis militaris and infected Loroglossum hircinum with Rhizoctonia repens. This molecule has a phytoalexin effect. It reduces the growth of Cattleya aurantiaca seedlings and has an antifungal activity.
Compound: DODECYL ACETATE
SMILES: O=C(OCCCCCCCCCCCC)C
InChIKey: VZWGRQBCURJOMT-UHFFFAOYSA-N
Synonyms: DODECYL ACETATE, 112-66-3, Lauryl acetate, 1-Dodecanol acetate, Acetic acid, dodecyl ester, Dodecanol acetate, n-Dodecyl ethanoate, Dodecanyl acetate, Dodecyl alcohol acetate, Lauryl ethanoate, Dodecanyl ethanoate, FEMA No. 2616, DODECYLACETATE, DTXSID7047641, 76J36KE44B, NSC-67366, DTXCID5027641, RefChem:798584, 203-995-1, N-Dodecyl acetate, Acetate C-12, Dodecan-1-yl acetate, Okimelanolure, Acetic Acid Dodecyl Ester, Dodecyl alcohol, acetate, NSC 67366, MFCD00008973, EINECS 203-995-1, BRN 1769711, UNII-76J36KE44B, AI3-11595, Acetate C12, Dodecyl acetate, 97%, Acetic Acid Lauryl Ester, Acetic acid n-dodecyl ester, NCIOpen2_003287, LAURYL ACETATE [FHFI], SCHEMBL159219, orb2664729, SCHEMBL1552968, SCHEMBL4363618, SCHEMBL9357943, WLN: 12OV1, Lauryl acetate, >=98%, FG, CHEMBL2228460, SCHEMBL28605966, FEMA 2616, CHEBI:165649, AAA11266, NSC67366, Tox21_303459, LMFA07010262, SBB060308, AKOS015894270, HY-W127343, NCGC00257295-01, AS-56690, CAS-112-66-3, DB-041109, A0902, CS-0185581, NS00012784, ST51046520, E78215, Q18352160
Theoretical properties:
molecular_formula: C14H28O2
molecular_weight: 228.37 g/mol
exact_mass: 228.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 12
heavy_atom_count: 16
topological_polar_surface_area: 26.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
boiling_point: 150.00 °C. @ 15.00 mm Hg
melting_point: 1.3 °C
density: 0.860-0.865
solubility: soluble in most organic solvents
vapor_pressure: 0.000468 [mmHg]
Descriptions:
pubchem: Dodecyl acetate is a carboxylic ester.
chembl: DODECYLACETATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Dodecyl acetate or lauryl acetate, CH3COO(CH2)11CH3, is the dodecyl ester of acetic acid. It has a floral odor and is useful as a perfume additive.
Compound: 7,8-dimethoxy-9,10-dihydro-5H-naphtho(8,1,2-cde)chromene-2,6-diol
SMILES: O1c2c3-c4c(c(OC)c(c(c4C1)O)OC)CCc3cc(c2)O
InChIKey: QLYYIQVXUQYKGV-UHFFFAOYSA-N
Synonyms: 7,8-dimethoxy-9,10-dihydro-5H-naphtho(8,1,2-cde)chromene-2,6-diol, RefChem:914159, Coelogin, 82358-31-4, YXK63FJ32R, UNII-YXK63FJ32R, C10251, 9,10-Dihydro-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-2,6-diol, 6,7-dimethoxy-2-oxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4,6,8(16),11(15),12-hexaene-5,13-diol, 5H-Phenanthro(4,5-bcd)pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-, AC1L9D92, 5H-Phenanthro[4,5-bcd]pyran-2,6-diol, 9,10-dihydro-7,8-dimethoxy-, CHEBI:3806, orb2802218, DTXSID50331912, Q18348155, 7,8-Dimethoxy-9,10-dihydro-5H-phenanthro[4,5-bcd]pyran-2,6-diol
Theoretical properties:
molecular_formula: C17H16O5
molecular_weight: 300.30 g/mol
exact_mass: 300.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 22
topological_polar_surface_area: 68.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Coelogin is a member of phenanthrenes.
Compound: Coeloginin
SMILES: O=c1oc2c3c(cc(c2)O)CCc4c3c1c(O)c(OC)c4OC
InChIKey: PHSQBKCKZRQIDM-UHFFFAOYSA-N
Synonyms: Coeloginin, AT7CHG83PJ, UNII-AT7CHG83PJ, 82358-34-7, 9,10-Dihydro-2,6-dihydroxy-7,8-dimethoxy-5H-phenanthro[4,5-bcd]pyran-5-one, 9,10-Dihydro-2,6-dihydroxy-7,8-dimethoxy-5H-phenanthro(4,5-bcd)pyran-5-one, 5H-Phenanthro(4,5-bcd)pyran-5-one, 9,10-dihydro-2,6-dihydroxy-7,8-dimethoxy-, 5H-Phenanthro[4,5-bcd]pyran-5-one, 9,10-dihydro-2,6-dihydroxy-7,8-dimethoxy-, DTXSID401031836
Theoretical properties:
molecular_formula: C17H14O6
molecular_weight: 314.29 g/mol
exact_mass: 314.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 2
heavy_atom_count: 23
topological_polar_surface_area: 85.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Coeloginin is a phenanthrenoid found in the high altitude Himalayan orchid Coelogyne cristata. This molecule has a phenanthro[4,5-bcd]pyrone structure.
Compound: Juncusol
SMILES: Oc1c(c(c2-c3c(c(c(O)cc3)C)CCc2c1)C=C)C
InChIKey: XNVMKPYDOHZJLR-UHFFFAOYSA-N
Synonyms: Juncusol, 62023-90-9, NSC-220968, 6T481HU7OI, DTXSID70211080, 2,7-Phenanthrenediol, 5-ethenyl-9,10-dihydro-1,6-dimethyl-, RefChem:924007, DTXCID70133571, 1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol, 5-ethenyl-1,6-dimethyl-9,10-dihydrophenanthrene-2,7-diol, NSC220968, CHEMBL38650, 2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene, NSC 220968, UNII-6T481HU7OI, orb1684491, SCHEMBL10477036, HY-N5126, MCA02390, BDBM50537502, MFCD31557648, AKOS040760494, FS-7129, DA-74693, NCI60_001834, CS-0032470, 2, 5-ethenyl-9,10-dihydro-1,6-dimethyl-, Q18386250, 1,6-Dimethyl-5-vinyl-9,10-dihydro-phenanthrene-2,7-diol, 5-ETHENYL-9,10-DIHYDRO-1,6-DIMETHYL-2,7-PHENANTHRENEDIOL, 1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene-2,7-diol; Juncusol; 2,7-dihydroxy-1,6-dimethyl-5-vinyl-9,10-dihydrophenanthrene;
Theoretical properties:
molecular_formula: C18H18O2
molecular_weight: 266.3 g/mol
exact_mass: 266.130679813 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 1
heavy_atom_count: 20
topological_polar_surface_area: 40.5 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.
wikipedia: Juncusol is a 9,10-dihydrophrenathrene found in Juncus species such as J. acutus, J. effusus or J. roemerianus.
It can also be synthesized.
This compound shows antimicrobial activity against Bacillus subtilis and Staphylococcus aureus. It also has a toxic effect on estuarine fish and shrimp.
Compound: Coeloginanthrin
SMILES: O(c1c(OC)c2c(c3c(O)cc(O)cc3cc2)cc1O)C
InChIKey: RPXPLEKXBFYMQL-UHFFFAOYSA-N
Synonyms: Coeloginanthrin, 7,8-dimethoxyphenanthrene-2,4,6-triol, RefChem:127393, 382145-13-3, DTXSID101031837, 3,5,7-trihydroxy-1,2-dimethoxyphenanthrene, Q17332620
Theoretical properties:
molecular_formula: C16H14O5
molecular_weight: 286.28 g/mol
exact_mass: 286.08412354 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 21
topological_polar_surface_area: 79.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Coeloginanthrin is a phenanthrenoid found in the orchid Coelogyne cristata.
Compound: Confusarin
SMILES: O(c1c(OC)c(O)cc2c1c3c(c(OC)c(O)cc3)cc2)C
InChIKey: JHNVCKNCEVZGGC-UHFFFAOYSA-N
Synonyms: Confusarin, 108909-02-0, 1,5,6-trimethoxyphenanthrene-2,7-diol, 2,7-Phenanthrenediol, 1,5,6-trimethoxy-, CRH455ZW4X, UNII-CRH455ZW4X, 1,5,6-trimethoxy-2,7-phenanthrenediol, SCHEMBL5804536, CHEMBL3634642, SCHEMBL29770963, DTXSID801031838, HY-N11998, DA-62454, 2,7-dihydroxy-3,4,8-trimethoxyphenanthrene, CS-0890425, F92964, Q18348703
Theoretical properties:
molecular_formula: C17H16O5
molecular_weight: 300.30 g/mol
exact_mass: 300.09977361 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 68.2 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.
wikipedia: Confusarin is a phenanthrenoid found in the orchids Eria confusa and Bulbophyllum reptans. It can also be synthesized.
Compound: Xanthoanthrafil
SMILES: O=[N+]([O-])c1cc(c(NC(CO)C)cc1)C(=O)NCc2cc(OC)c(OC)cc2
InChIKey: ZISFCTXLAXIEMV-UHFFFAOYSA-N
Synonyms: Xanthoanthrafil, 1020251-53-9, Benzamidenafil, B6ZMZ878RF, DTXSID501031839, RefChem:117156, DTXCID10218699, rac Xanthoanthrafil, rac Xanthoanthrafil (>90%), UNII-B6ZMZ878RF, N-[(3,4-dimethoxyphenyl)methyl]-2-(1-hydroxypropan-2-ylamino)-5-nitrobenzamide, N-(3,4-Dimethoxybenzyl)-2-((1-hydroxypropan-2-yl)amino)-5-nitrobenzamide, Benzamide, N-[(3,4-dimethoxyphenyl)methyl]-2-[(2-hydroxy-1-methylethyl)amino]-5-nitro-, BENZAMIDE, N-((3,4-DIMETHOXYPHENYL)METHYL)-2-((2-HYDROXY-1-METHYLETHYL)AMINO)-5-NITRO-, Benzamide, N-[(3,4-dimethoxyphenyl)methyl]-2-[(2-hydroxy-1-methylethyl)amino]-5-nitro-; Benzamidenafil; Xanthoanthrafil, SCHEMBL688476, orb3028735, (+/-)-XANTHOANTHRAFIL, MSK10805, RYB71083, AKOS028114492, HY-136520B, NS00004682, Q18210096, N-[(3,4-Dimethoxyphenyl)methyl]-2-[[(1R)-2-hydroxy-1-methylethyl]amino]-5-nitro-benzamide; FR 226807, N-[(3,4-Dimethoxyphenyl)methyl]-2-[[(1S)-2-hydroxy-1-methylethyl]amino]-5-nitro-benzamide;, Xanthoanthrafil,Benzamide, N-[(3,4-dimethoxyphenyl)methyl]-2-[(2-hydroxy-1-methylethyl)amino]-5-nitro-, Benzamidenafil
Theoretical properties:
molecular_formula: C19H23N3O6
molecular_weight: 389.4 g/mol
exact_mass: 389.15868546 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 8
heavy_atom_count: 28
topological_polar_surface_area: 126 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzamidenafil or xanthoanthrafil is a synthetic drug that acts as a PDE5 inhibitor.  It has the same mechanism of action as pharmaceutical drugs used to treat erectile dysfunction, but it is not approved by any regulatory agency for such use. 
The drug has been found as an undeclared adulterant in supposedly "natural" health supplements.  In 2009, the supplement manufacturer Hi-Tech Pharmaceuticals recalled its product Stamina-Rx because it was adulterated with benzamidenafil.
Compound: Iminoaspartic acid
SMILES: O=C(O)C(=N)CC(=O)O
InChIKey: NMUOATVLLQEYHI-UHFFFAOYSA-N
Synonyms: Iminoaspartic acid, 2-iminobutanedioic acid, 79067-61-1, QHW8YF5XND, 2-imino-butanedioic acid, Butanedioic acid, imino-, CHEBI:50616, RefChem:148009, iminoaspartate, iminosuccinate, iminosuccinic acid, alpha-iminosuccinate, imino-Butanedioate, imino-Butanedioic acid, UNII-QHW8YF5XND, SCHEMBL2230776, DTXSID30868498, BUTANEDIOIC ACID, 2-IMINO-, 2-AZANYLIDENEBUTANEDIOIC ACID, LMFA01170110, NS00123804, C05840, Q18351121
Theoretical properties:
molecular_formula: C4H5NO4
molecular_weight: 131.09 g/mol
exact_mass: 131.02185764 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 9
topological_polar_surface_area: 98.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Iminoaspartic acid is a succinic acid derivative having an imino group at the 2-position. It has a role as an Escherichia coli metabolite. It is an aspartic acid derivative, a ketimine and a C4-dicarboxylic acid. It is functionally related to a succinic acid. It is a conjugate acid of an iminoaspartate and an iminoaspartate(1-).
chebi: A succinic acid derivative having an imino group at the 2-position.
wikipedia: Iminoaspartic acid (also known as iminosuccinate or iminoaspartate) is a dicarboxylic acid used in the biosynthesis of nicotinic acid and nicotinamide adenine dinucleotide.
Compound: AB-CHMINACA
SMILES: O=C(N[C@H](C(=O)N)C(C)C)c1nn(CC2CCCCC2)c3c1cccc3
InChIKey: KJNZIEGLNLCWTQ-KRWDZBQOSA-N
Synonyms: AB-CHMINACA, 1185887-21-1, UNII-QG3J28E7L8, QG3J28E7L8, n-[(1S)-1-(aminocarbonyl)-2-methylpropyl]-1-(cyclohexylmethyl)-1h-indazole-3-carboxamide, DTXSID101009983, 1H-INDAZOLE-3-CARBOXAMIDE, N-((1S)-1-(AMINOCARBONYL)-2-METHYLPROPYL)-1-(CYCLOHEXYLMETHYL)-, N-((1S)-1-(AMINOCARBONYL)-2-METHYLPROPYL)-1-(CYCLOHEXYLMETHYL)-1H-INDAZOLE-3-CARBOXAMIDE, RefChem:108454, DTXCID001436404, DEA No. 7031, CHEMBL4097041, N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)indazole-3-carboxamide, AB-CHMINACA (1.0 mg/mL in Methanol), AB-CHMINACA; N-[(1S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide; N-[(1S)-1-(Aminocarbonyl)-2-methylpropyl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, SCHEMBL4052482, SCHEMBL29706145, CHEBI:230751, BDBM50249591, AKOS027325275, AB-CHMINACA (1 mg/mL in Methanol), AB-CHMINACA, 1mg/ml in Acetonitrile, FA64684, AB-CHMINACA, 0.1mg/ml in Acetonitrile, C22702, N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-(cyclohexylmethyl)-1H-indazole-3-carboxamide, N-[(2S)-1-Amino-3-methyl-1-oxobutan-2-yl]-1-cyclohexylmethyl-1H-indazole-3-carboxamide
Theoretical properties:
molecular_formula: C20H28N4O2
molecular_weight: 356.5 g/mol
exact_mass: 356.22122615 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 90 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: AB-Chminaca is a member of indazoles and an aromatic amide.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: AB-CHMINACA is an indazole-based synthetic cannabinoid. It is a potent agonist of the CB1 receptor (Ki = 0.78 nM) and CB2 receptor (Ki = 0.45 nM) and fully substitutes for Δ9-THC in rat discrimination studies, while being 16x more potent. Continuing the trend seen in other cannabinoids of this generation, such as AB-FUBINACA and AB-PINACA, it contains a valine amino acid amide residue as part of its structure, where older cannabinoids contained a naphthyl or adamantane residue.
Compound: N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide
SMILES: O=C(NC(C(=O)N)C(C)(C)C)c1nn(CCCCC)c2c1cccc2
InChIKey: FWTARAXQGJRQKN-UHFFFAOYSA-N
Synonyms: N-(1-Amino-3,3-dimethyl-1-oxobutan-2-yl)-1-pentyl-1H-indazole-3-carboxamide, RefChem:552954, ADB-PINACA, 1633766-73-0, UNII-U1Q4F41C9U, U1Q4F41C9U, DEA No. 7035, 1H-Indazole-3-carboxamide, N-[1-(aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl-, N-[1-(aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl-1h-indazole-3-carboxamide, 1H-INDAZOLE-3-CARBOXAMIDE, N-(1-(AMINOCARBONYL)-2,2-DIMETHYLPROPYL)-1-PENTYL-, SCHEMBL16201697, DTXSID301010007, CA175142, NS00017902, Q18209025, 1H-Indazole-3-carboxamide, N-[1-(aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl-; N-[1-(Aminocarbonyl)-2,2-dimethylpropyl]-1-pentyl-1H-indazole-3-carboxamide; ADB-PINACA
Theoretical properties:
molecular_formula: C19H28N4O2
molecular_weight: 344.5 g/mol
exact_mass: 344.22122615 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 8
heavy_atom_count: 25
topological_polar_surface_area: 90 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: ADB-BUTINACA (also known as ADMB-BINACA using EMCDDA naming standards) is a synthetic cannabinoid compound which has been sold as a designer drug. It is a potent CB1 agonist, with a binding affinity of 0.29nM for CB1 and 0.91nM for CB2, and an EC50 of 6.36 nM for CB1.