JAZL/ChemGist-CHON huggingface dataset:
Compound: Acetyl-alpha-methylfentanyl
SMILES: O=C(N(c1ccccc1)C2CCN(C(Cc3ccccc3)C)CC2)C
InChIKey: OKTLVZBUKMRPLL-UHFFFAOYSA-N
Synonyms: Acetyl-alpha-methylfentanyl, 101860-00-8, alpha-Methylacetylfentanyl, 0O1GKW2BQO, DEA No. 9815, DB01532, IDS-NA-015, DTXSID90869365, IDS-NA-015(SECT.3), CID 62307, Acetamide, N-(1-(1-methyl-2-phenylethyl)-4-piperidinyl)-N-phenyl-, N-(1-(1-Methyl-2-phenylethyl)-4-piperidinyl)-N-phenylacetamide, N-[1-(1-Methyl-2-phenylethyl)-4-piperidinyl]-N-phenylacetamide, RefChem:1090761, DTXCID00817357, NIH 10354, alphamethylacetylfentanyl, UNII-0O1GKW2BQO, N-phenyl-N-[1-(1-phenylpropan-2-yl)piperidin-4-yl]acetamide, a-Methylacetylfentanyl, a-Methyl acetyl fentanyl, I+/--methylacetylfentanyl, ACSCN-9815, N-[1-(alpha-Methylphenethyl)-4-piperidyl]acetanilide, SCHEMBL15736536, OKTLVZBUKMRPLL-UHFFFAOYSA-N, .ALPHA.-METHYLACETYLFENTANYL, N-(1-(1-Methyl-2-phenethyl)-4-piperidinyl)-N-phenylacetamide, .ALPHA.-METHYLACETHYLFENTANYL, ACETYL-.ALPHA.-METHYLFENTANYL, NIH-10354, FM25465, NS00068753, C22791, Q8083966, N-[1-(1-methyl-2-phenylethyl)-4-piperidyl]acetanilide, N-(1-(.ALPHA.-METHYLPHENETHYL)-4-PIPERIDYL)ACETANILIDE, N-PHENYL-N-(1-(1-PHENYLPROPAN-2-YL)-4-PIPERIDYL)ACETAMIDE, N-(1-(1-METHYL-2-PHENYL-ETHYL)-4-PIPERIDYL)-N-PHENYL-ACETAMIDE
Theoretical properties:
molecular_formula: C22H28N2O
molecular_weight: 336.5 g/mol
exact_mass: 336.220163521 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 25
topological_polar_surface_area: 23.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: α-Methylacetylfentanyl (or alphamethylacetylfentanyl) is an opioid analgesic and an analog of fentanyl. It is classified as a Schedule I controlled substance in many jurisdictions.
Compound: beta-Hydroxyfentanyl
SMILES: O=C(N(c1ccccc1)C2CCN(CC(O)c3ccccc3)CC2)CC
InChIKey: JEFVHLMGRUJLET-UHFFFAOYSA-N
Synonyms: beta-Hydroxyfentanyl, 78995-10-5, betahydroxyfentanyl, DEA No. 9830, 6Q4XAW26T4, IDS-NB-009, DTXSID40859650, IDS-NB-009(SECT.3), N-[1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide, Propanamide, N-(1-(2-hydroxy-2-phenylethyl)-4-piperidinyl)-N-phenyl-, N-(1-(2-Hydroxy-2-phenylethyl)piperidin-4-yl)-N-phenylpropanamide, RefChem:119395, DTXCID80197321, N-[1-(2-HYDROXY-2-PHENYL-ETHYL)-PIPERIDIN-4-YL]-N-PHENYL-PROPIONAMIDE, NCGC00247693-01, UNII-6Q4XAW26T4, N-(1-(2-hydroxy-2-phenylethyl)piperidin-4-yl)-N-phenylpropionamide, .BETA.-HYDROXYFENTANYL, ACSCN-9830, SCHEMBL1025146, CHEMBL3302622, N-(1-(2-Hydroxy-2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide, AB29485, DB01453, AS-38167, DB-352444, NS00015379, BETA-HYDROXYFENTANYL (INCB:YELLOW LIST), C22749, Q4085938, N-[1-(beta-Hydroxyphenethyl)-4-piperidyl]propionanilide, N-(1-(.BETA.-HYDROXYPHENETHYL)-4-PIPERIDYL)PROPIONANILIDE, N-(1-(2-Hydroxy-2-phenethyl)-4-piperidinyl)-N-phenylpropanamide
Theoretical properties:
molecular_formula: C22H28N2O2
molecular_weight: 352.5 g/mol
exact_mass: 352.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 43.8 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: β-Hydroxyfentanyl is an opioid analgesic that is an analogue of fentanyl.
β-Hydroxyfentanyl was sold briefly on the black market in the early 1980s, before the introduction of the Federal Analog Act which for the first time attempted to control entire families of drugs based on their structural similarity rather than scheduling each drug individually as they appeared.

Side effects of fentanyl analogs are similar to those of fentanyl itself, which include itching, nausea and potentially serious respiratory depression, which can be life-threatening. Fentanyl analogs have killed hundreds of people throughout Europe and the former Soviet republics since the most recent resurgence in use began in Estonia in the early 2000s, and novel derivatives continue to appear.
Compound: HYDROXYPETHIDINE
SMILES: O=C(OCC)C1(c2cc(O)ccc2)CCN(C)CC1
InChIKey: WTJBNMUWRKPFRS-UHFFFAOYSA-N
Synonyms: HYDROXYPETHIDINE, Demidone, Oxipethidine, Oxydolantin, Oxypetidin, Bemidon, Biphenal, Emidone, Hoechst No. 10,446, Win 771, Hidroxipetidina, Hydropetidine, Oxipethidinum, Hoechst 10,446, Hydroxypethidin, Idrossipetidina, Hydroxypethidinum, Idrossipetidina [DCIT], 468-56-4, Hydroxypethidine [INN:BAN], Hidroxipetidina [INN-Spanish], Hydroxypethidinum [INN-Latin], WIN-771, EINECS 207-410-0, UNII-W1J43H2B3K, BRN 0025918, IDS-NH-005, W1J43H2B3K, Hoeschst 10446, 4-(m-Hydroxyphenyl)-1-methylpiperidine-4-carboxylic acid ethyl ester, 4-Piperidinecarboxylic acid, 4-(m-hydroxyphenyl)-1-methyl-, ethyl ester, HYDROXYPETHIDINE [MI], HYDROXYPETHIDINE [INN], Ethyl 4-(3-hydroxyphenyl)-1-methylpiperidin-4-carboxylat, Isonipecotic acid, 4-(m-hydroxyphenyl)-1-methyl-, ethyl ester, DTXSID90196941, 4-22-00-02205 (Beilstein Handbook Reference), Hydroxypethidine (INN), 4-Piperidinecarboxylic acid, 4-(3-hydroxyphenyl)-1-methyl-, ethyl ester, Ethyl 4-(m-hydroxyphenyl)-1-methylisonipecotate, Hidroxipetidina (INN-Spanish), Hydroxypethidinum (INN-Latin), idroxipetidina, hydropAtidine, RefChem:147240, DTXCID30119432, 207-410-0, WTJBNMUWRKPFRS-UHFFFAOYSA-N, DEA No. 9627, ethyl 4-(3-hydroxyphenyl)-1-methylpiperidine-4-carboxylate, SCHEMBL25246, CHEMBL1182665, SCHEMBL29966554, CHEBI:135085, NS00031641, D12681, Q5955638, Ethyl 4-(3-hydroxyphenyl)-1-methyl-4-piperidinecarboxylate #
Theoretical properties:
molecular_formula: C15H21NO3
molecular_weight: 263.33 g/mol
exact_mass: 263.15214353 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 4
heavy_atom_count: 19
topological_polar_surface_area: 49.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Hydroxypethidine is a member of piperidines.
chembl: HYDROXYPETHIDINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Hydroxypethidine (Bemidone) is an opioid analgesic that is an analogue of the more commonly used pethidine (meperidine). Hydroxypethidine is slightly more potent than meperidine as an analgesic, 1.5x meperidine in potency, and it also has NMDA antagonist properties like its close relative ketobemidone.
Hydroxypethidine has similar effects to other opioids, and produces analgesia, sedation and euphoria. Side effects can include itching, nausea and potentially serious respiratory depression which can be life-threatening.
Hydroxypethidine is under international control under the Single Convention on Narcotic Drugs 1961 and therefore controlled like morphine in most countries; in the United States it is a Schedule I Narcotic controlled substance with an ACSCN of 9627 and a 2014 annual aggregate manufacturing quota of 2 grams. The salt in use is the hydrochloride, with a free base conversion ratio of 0.878.
Compound: 1,4-Dibenzylpiperazine
SMILES: N1(CCN(Cc2ccccc2)CC1)Cc3ccccc3
InChIKey: YPUGLZQRXQQCSX-UHFFFAOYSA-N
Synonyms: 1,4-Dibenzylpiperazine, 1034-11-3, Dibenzylpiperazine, Piperazine, 1,4-bis(phenylmethyl)-, N,N'-Dibenzylpiperazine, J503.930D, 616774W5JF, DTXSID10899765, DBZP compound, RefChem:416685, DTXCID301328492, 624-500-9, 1,4-Dibenzyl-piperazine, UNII-616774W5JF, CHEMBL162522, Oprea1_733713, CBDivE_003269, 1,4-Dibenzyl-piperazine, 9, IFLab1_000332, SCHEMBL1415730, SCHEMBL11564682, YPUGLZQRXQQCSX-UHFFFAOYSA-N, HMS1412P02, BDBM50125096, MFCD00168270, STK116900, AKOS001023702, AB15009, IDI1_008551, PD048065, DS-016091, NS00001763, Q5272264
Theoretical properties:
molecular_formula: C18H22N2
molecular_weight: 266.4 g/mol
exact_mass: 266.178298710 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 20
topological_polar_surface_area: 6.5 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: Dibenzylpiperazine (DBZP) is a piperazine derivative often found as an impurity in the recreational stimulant drug benzylpiperazine (BZP). Presence of DBZP is a marker for low quality or badly made BZP. It can be made as a reaction byproduct during BZP synthesis, either because the reaction has been run at too high a temperature, or because an excess of benzyl chloride has been used.
Compound: 1-Piperonylpiperazine
SMILES: O1c2c(ccc(c2)CN3CCNCC3)OC1
InChIKey: NBOOZXVYXHATOW-UHFFFAOYSA-N
Synonyms: 1-Piperonylpiperazine, 32231-06-4, Piperazine, 1-(3,4-methylenedioxybenzyl)-, MDBZP, 512G6R381X, J50.634F, DTXSID70185994, RefChem:435856, DTXCID10108485, 250-968-5, 1-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazine, 1-(3,4-Methylenedioxybenzyl)piperazine, 1-(1,3-Benzodioxol-5-ylmethyl)piperazine, MFCD00005834, Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-, 1-Benzo[1,3]dioxol-5-ylmethyl-piperazine, methylenedioxybenzylpiperazine, 1-(1,3-Benzodioxol-5-yl-methyl)piperazine, BRN 0885038, 5-(piperazinylmethyl)-2H-benzo[d]1,3-dioxolene, EINECS 250-968-5, 1-(3,4-Methylendioxybenzyl)piperazine, UNII-512G6R381X, Piperonyl piperazine, 1-[(2H-1,3-benzodioxol-5-yl)methyl]piperazine, SCHEMBL42711, 1-Piperonylpiperazine, 97%, 5-23-02-00526 (Beilstein Handbook Reference), MLS001194789, SCHEMBL592970, orb3135044, SCHEMBL7199132, CHEMBL1344680, SCHEMBL17938720, SCHEMBL21906351, HMS1671A08, HMS2871J22, ALBB-032884, SBB018161, STK803594, 4-(3,4-methyenedioxybenzyl)piperazine, AKOS000119434, CCG-104810, CS-W013142, FP02697, 4-(3,4-methylenedioxybenzyl)piperazine, 1-(3,4-methylenedioxybenzyl)-piperazine, NCGC00245839-01, AS-44241, PD014673, SMR000554828, SY033052, 1-[(3,4-methylenedioxy)benzyl]-piperazine, DB-048184, 1-[(1,3-dioxaindan-5-yl)methyl]piperazine, NS00029236, P1041, ST45255395, 1-(1,3-Benzodioxol-5-ylmethyl)piperazine #, 1-[(1,3-Benzodioxol-5-yl)methyl]piperazine, EN300-20509, A10246, F019430, Q6823977, F2190-0512
Theoretical properties:
molecular_formula: C12H16N2O2
molecular_weight: 220.27 g/mol
exact_mass: 220.121177757 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 2
heavy_atom_count: 16
topological_polar_surface_area: 33.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: 31.8 [ug/mL] (The mean of the results at pH 7.4)
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: MDBZP, also known as 1-(3,4-methylenedioxybenzyl)piperazine or as piperonylpiperazine, is a chemical compound of the benzylpiperazine family related to benzylpiperazine (BZP). MDBZP has been sold as a designer drug and has even been found as an ingredient in street Ecstasy pills.
Compound: N,N-Dibutyltryptamine
SMILES: N(CCc1c2c(cccc2)[nH]c1)(CCCC)CCCC
InChIKey: LZLJUZWFWYEQLY-UHFFFAOYSA-N
Synonyms: N,N-Dibutyltryptamine, DIBUTYLTRYPTAMINE, N-butyl-N-[2-(1H-indol-3-yl)ethyl]butan-1-amine, QFE8WT8WCW, 1H-Indole-3-ethanamine, N,N-dibutyl-, DTXSID40166255, N-BUTYL-N-(2-(1H-INDOL-3-YL)ETHYL)BUTAN-1-AMINE, RefChem:200516, DTXCID1088746, 15741-77-2, N,?N-?Dibutyltryptamine, N,N-Dibutyltryptamin, UNII-QFE8WT8WCW, SCHEMBL20970873, SCHEMBL29633016, DB-082954, Q5272303
Theoretical properties:
molecular_formula: C18H28N2
molecular_weight: 272.4 g/mol
exact_mass: 272.225248902 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 9
heavy_atom_count: 20
topological_polar_surface_area: 19 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Dibutyltryptamine (DBT), also known as N,N-dibutyltryptamine (N,N-DBT), is a psychedelic drug of the tryptamine family related to dimethyltryptamine (DMT).
Compound: NABITAN
SMILES: O=C(Oc1c2c(OC(C)(C)C3=C2CN(CC#C)CC3)cc(c1)C(C(CCCCC)C)C)CCCN4CCCCC4
InChIKey: MCVPMHDADNVRKF-UHFFFAOYSA-N
Synonyms: NABITAN, Benzopyranoperidine, Nabutan, 66556-74-9, JO7BOR6B3O, DTXSID40867230, RefChem:914468, DTXCID20815431, 8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propyn-1-yl)-2H-(1)benzopyrano(4,3-c)pyridin-10-yl 1-piperidinebutanoate, Nabitan [INN], Nabitanum, Nabitanum [INN-Latin], UNII-JO7BOR6B3O, SCHEMBL489154, CHEMBL2110593, SCHEMBL31402797, (+-)-8-(1,2-Dimethylheptyl)-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propynyl)-2H-(1)benzopyrano(4,3-c)pyridin-10-yl 1-piperidinebutyrate, (+-)-8-(1,2-Dimethylheptyl)-2,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propinyl)-1H-(1)benzopyrano(4,3-c)pyridin-10-yl 4-piperidinobutyrat, Q1962034, 1-Piperidinebutanoic acid, 8-(1,2-dimethylheptyl)-1,3,4,5-tetrahydro-5,5-dimethyl-2-(2-propynyl)-2H-(1)benzopyrano(4,3-c)pyridin-10-yl ester, 5,5-Dimethyl-8-(3-methyloctan-2-yl)-2-(prop-2-yn-1-yl)-1,3,4,5-tetrahydro-2H-[1]benzopyrano[4,3-c]pyridin-10-yl 4-(piperidin-1-yl)butanoate
Theoretical properties:
molecular_formula: C35H52N2O3
molecular_weight: 548.8 g/mol
exact_mass: 548.39779352 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 13
heavy_atom_count: 40
topological_polar_surface_area: 42 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: NABITAN is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Nabitan (nabutam, benzopyranoperidine, SP-106, Abbott 40656) is a synthetic cannabinoid analog of dronabinol (Δ9-tetrahydrocannabinol) and dimethylheptylpyran. It exhibits antiemetic and analgesic effects, most likely by binding to and activating the CB1 and CB2 cannabinoid receptors, and reduced intraocular pressure in animal tests, making it potentially useful in the treatment of glaucoma.
Nabitan has the advantage of being water-soluble, unlike most cannabinoid derivatives, and was researched for potential use as an analgesic or sedative, although it was never developed for clinical use and is not currently used in medicine, as dronabinol or nabilone were felt to be more useful. However, it is sometimes used in research into the potential therapeutic applications of cannabinoids.
Compound: THC-O-ACETATE
SMILES: O=C(Oc1c2c(OC(C)(C)[C@H]3[C@H]2C=C(CC3)C)cc(c1)CCCCC)C
InChIKey: DEWSJDIJFWQLOA-RTBURBONSA-N
Synonyms: THC-O-ACETATE, VHV54M2AES, DRONABINOL O-ACETATE, .DELTA.1-THC ACETATE, delta9-Tetrahydrocannabinol acetate, .DELTA.9-TETRAHYDROCANNABINOL ACETATE, 6H-DIBENZO(B,D)PYRAN-1-OL, 6A,7,8,10A-TETRAHYDRO-6,6,9-TRIMETHYL-3-PENTYL-, 1-ACETATE, (6AR,10AR)-, 6H-Dibenzo[b,d]pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, 1-acetate, (6aR,10aR)-, RefChem:585698, DELTA1-THC ACETATE, Tetrahydrocannabinol acetate, 23132-17-4, Acetic acid, tetrahydrocannabinol ester, [(6aR,10aR)-6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-yl] acetate, (6aR,10aalpha)-6abeta,7,8,10a-Tetrahydro-6,6,9-trimethyl-3-pentyl-6H-dibenzo[b,d]pyran-1-ol acetate, delta(sup 1)-THC acetate, delta(sup 1)-Tetrahydrocannabinol acetate, delta(sup 9)-Tetrahydrocannabinol acetate, UNII-VHV54M2AES, orb3021449, SCHEMBL12715211, DTXSID30177698, 6H-Dibenzo(b,d)pyran-1-ol, 6a,7,8,10a-tetrahydro-6,6,9-trimethyl-3-pentyl-, acetate, (6aR-trans)-, Q14521816, Acetic acid 6,6,9-trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-yl ester, (6aR,10aR)-6,6,9-Trimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-yl acetate
Theoretical properties:
molecular_formula: C23H32O3
molecular_weight: 356.5 g/mol
exact_mass: 356.23514488 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 35.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: THC-O-acetate (THC acetate ester, O-acetyl-THC, THC-O, AcO-THC) is the acetate ester of THC. The term THC-O-acetate is commonly used for two different isomers of this substance, dependent on which isomer of THC it is synthesized from. The difference between Δ8-THC and Δ9-THC is the location of the double bond within the cyclohexene ring system. In naming the esters of THC, the "-O-" is superfluous.
Compound: 11-Hydroxy-delta(9)-thc
SMILES: O1c2c(c(O)cc(c2)CCCCC)C3C=C(CO)CCC3C1(C)C
InChIKey: YCBKSSAWEUDACY-UHFFFAOYSA-N
Synonyms: 11-Hydroxy-delta(9)-thc, 26108-40-7, 11-Hydroxy-delta(9)-tetrahydrocannabinol, 7-Hydroxy-delta(1)-tetrahydrocannabinol, 6a,7,8,10a-Tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-6H-dibenzo(b,d)pyran-9-methanol, CHEBI:77270, DTXSID20948995, RefChem:907986, DTXCID00219736, NIOSH/HP6900000, HP69000000, 11-Hydroxy-delta(sup 9)-tetrahydrocannabinol, 9-(hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydrobenzo[c]chromen-1-ol, 6,6-Dimethyl-1-hydroxy-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo(b,d)pyran-9-methanol, 6H-Dibenzo(b,d)pyran-9-methanol, 6a,7,8,10a-tetrahydro-6,6-dimethyl-1-hydroxy-3-pentyl-, 11-Hydroxy-THC, (?)-11-hydroxy-?9-THC, (-)-11-?9-Tetrahydro Cannabinol-9-methanol, Epitope ID:224558, 11-Hydroxy-delta-9-THC, SCHEMBL997050, YCBKSSAWEUDACY-UHFFFAOYSA-N, JBA67549, MPA04474, (+/-)-11-Hydroxy-?9-thc-d3, FT28084, 6H-Dibenzo[b,d]pyran-9-methanol, 6a,7,8,10a-tetrahydro-1-hydroxy-6,6-dimethyl-3-pentyl-, NS00002222, L000048, Q722962, (+/-)-11-Hydroxy-9-THC methanol solution (1 mg/ml), 9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol, 9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-benzo[c]chromen-1-ol #, 9-(Hydroxymethyl)-6,6-dimethyl-3-pentyl-6a,7,8,10a-tetrahydro-6H-dibenzo[b,d]pyran-1-ol
Theoretical properties:
molecular_formula: C21H30O3
molecular_weight: 330.5 g/mol
exact_mass: 330.21949481 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 24
topological_polar_surface_area: 49.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A phytocannabinoid that is Δ<small><sup>9</small></sup>-tetrahydrocannabinol in which the methyl group at C-11 has been hydroxylated . Major metabolite of Δ<small><sup>9</small></sup>-tetrahydrocannabinol.
wikipedia: 11-Hydroxy-Δ9-tetrahydrocannabinol (11-OH-Δ9-THC, alternatively numbered as 7-OH-Δ1-THC), usually referred to as 11-hydroxy-THC within cannabis culture, is the main active metabolite of tetrahydrocannabinol (THC), the major psychoactive substance in marijuana.
After cannabis consumption, THC is metabolized inside the body by cytochrome P450 enzymes such as CYP2C9 and CYP3A4 into 11-hydroxy-THC and then further metabolized by dehydrogenase and CYP2C9 enzymes to form 11-nor-9-carboxy-THC (THC-COOH), which is inactive at the CB1 receptors; and further glucuronidated to form 11-nor-Δ9-tetrahydrocannabinol-9-carboxylic acid glucuronide (Δ9-THC-COOH-glu) in the liver, from where it is subsequently excreted through feces and urine. Both metabolites can be assayed in drug tests.
11-hydroxy-THC is formed after human consumption of THC containing products regardless of administration route, although levels of 11-hydroxy-THC are typically higher when cannabis products are eaten instead of inhaled.
Compound: SCHEMBL120230
SMILES: O=C(O)C1C=C[C@H]2C(Oc3c([C@@H]2C1)c(O)cc(c3)C(CCCCCC)(C)C)(C)C
InChIKey: QHGPTMABBHVVQU-VOBHOPKGSA-N
Synonyms: SCHEMBL120230
Theoretical properties:
molecular_formula: C25H36O4
molecular_weight: 400.5 g/mol
exact_mass: 400.26135963 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 7
heavy_atom_count: 29
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
SMILES: O1C(C)(C)C1CC/C(=C\CC/C(=C\CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C
InChIKey: QYIMSPSDBYKPPY-KVJZGWMFSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A 2,3-epoxysqualene in which the chiral centre has <i>S</i> configuration. It is converted into lanosterol by lanosterol synthase (EC 5.4.99.7) in a key rate-limiting step in the biosynthesis of chloesterol, steroid hormones, and vitamin D.
SMILES: O1C(C)(C)C1CC/C(=C/CC/C(=C/CC/C=C(/CC/C=C(/CCC=C(C)C)\C)\C)/C)/C
InChIKey: QYIMSPSDBYKPPY-BANQPHDMSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A squalene triterpenoid obtained by formal epoxidation across the 2,3 C=C bond of squalene.
Compound: (+/-)-Cannabicyclol
SMILES: O1c2c(c(O)cc(c2)CCCCC)C3C(C)(C)C4C3C1(CC4)C
InChIKey: IGHTZQUIFGUJTG-UHFFFAOYSA-N
Synonyms: (+/-)-Cannabicyclol, UNII-MP5WZK8M5U, SCHEMBL455022, CHEMBL154127, IGHTZQUIFGUJTG-UHFFFAOYSA-N, DTXSID301356075, EX-A10972, (1aR-(1aalpha,3aalpha,8balpha,8calpha))-1a,2,3,3a,8b,8c-Hexahydro-1,1,3a-trimethyl-6-pentyl-1H-4-oxabenzo(f)cyclobut(cd)inden-8-ol, 1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-alpha,2,3,3a,8b-alpha,8c-alpha-hexahydro-1,1,3a-trimethyl-6-pentyl-, BC175207, Q907909, 1,1,3a-Trimethyl-6-pentyl-1a,2,3,3a,8b,8c-hexahydro-1H-4-oxabenzo[f]cyclobuta[cd]inden-8-ol #, 1H-4-Oxabenzo(f)cyclobut(cd)inden-8-ol, 1a-.alpha.,2,3,3a,8b-.alpha.,8c-.alpha.-hexahydro-1,1,3a-trimethyl-6-pentyl-, 1H-4-Oxabenzo[f]cyclobut[cd]inden-8-ol, 1a,2,3,3a,8b,8c-hexahydro-1,1,3a-trimethyl-6-pentyl-, [1aR-(1a.alpha.,3a.alpha.,8b.alpha.,8c.alpha.)]-, 67920-00-7
Theoretical properties:
molecular_formula: C21H30O2
molecular_weight: 314.5 g/mol
exact_mass: 314.224580195 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 23
topological_polar_surface_area: 29.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: CANNABICYCLOL is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Cannabicyclol (CBL) is a non-psychoactive cannabinoid found in Cannabis. CBL is a degradative product like cannabinol, with cannabichromene degrading into CBL through natural irradiation or under acid conditions.
CBL is not scheduled under the Convention on Psychotropic Substances.
Compound: Rennin ,
SMILES: O=C1OCC(NC(=O)c2c(O)c(O)ccc2)C(=O)OCC(C(OCC1NC(=O)c3c(O)c(O)ccc3)=O)NC(=O)c4c(O)c(O)ccc4
InChIKey: SERBHKJMVBATSJ-UHFFFAOYSA-N
Synonyms: Rennin ,, Enterochellin, SCHEMBL16641879, AKOS040759842, EBC-617072, TS-10002
Theoretical properties:
molecular_formula: C30H27N3O15
molecular_weight: 669.5 g/mol
exact_mass: 669.14421716 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 9
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 6
heavy_atom_count: 48
topological_polar_surface_area: 288 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A macrotriolide produced by certain members of Enterobacteriaceae, e.g. <em>Escherichia coli</em> and <em>Salmonella</em>.
wikipedia: Chymosin  or rennin  is a protease found in rennet. It is an aspartic endopeptidase belonging to MEROPS A1 family. It is produced by newborn ruminant animals in the lining of the abomasum to curdle the milk they ingest, allowing a longer residence in the bowels and better absorption.  It is widely used in the production of cheese.
Historically, chymosin was obtained by extracting it from the stomachs of slaughtered calves. Today, most commercial chymosin used in cheese production is produced recombinantly in Escherichia coli, Aspergillus niger var. awamori, and Kluyveromyces lactis.
SMILES: Oc1c(c(O)cc(c1)CCCCC)C/C=C(/CCC=C(C)C)\C
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A member of the class of resorcinols that is resorcinol which is substituted by a (2<i>E</i>)-3,7-dimethylocta-2,6-dien-1-yl group at position 2 and by a pentyl group at position 5. It is a natural product found in <em>Cannabis sativa</em> and <em>Helichrysum</em> species.
chembl: CANNABIGEROL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.