JAZL/ChemGist-CHON huggingface dataset:
Compound: M-alpha
SMILES: O1c2c(ccc(c2)C(NC)CC)OC1
InChIKey: NLINVDHEDVEOMJ-UHFFFAOYSA-N
Synonyms: M-alpha, 1-Methylamino-1-(3,4-methylenedioxyphenyl)propane, 5U214IRH62, 127292-43-7, UNII-5U214IRH62, M-.alpha., (1-(2H-1,3-Benzodioxol-5-yl)propyl)(methyl)amine, DTXSID301016936, alpha-Ethyl-N-methyl-1,3-benzodioxole-5-methanamine, 1,3-Benzodioxole-5-methanamine, alpha-ethyl-N-methyl-, 1-(3,4-AETHYLENDIOXYPHENYL)-2-AMINO-PRO [WHO-DD], .ALPHA.-ETHYL-N-METHYL-1,3-BENZODIOXOLE-5-METHANAMINE, 1,3-BENZODIOXOLE-5-METHANAMINE, .ALPHA.-ETHYL-N-METHYL-, [1-(2H-1,3-Benzodioxol-5-yl)propyl](methyl)amine, RefChem:154854, DTXCID401475119, 1-(3,4-AETHYLENDIOXYPHENYL)-2-AMINO-PRO, NLINVDHEDVEOMJ-UHFFFAOYSA-N, SCHEMBL29391939, CHEBI:189208, 1-(1,3-benzodioxol-5-yl)-N-methylpropan-1-amine, 1-(2H-1,3-Benzodioxol-5-yl)-N-methylpropan-1-amine
Theoretical properties:
molecular_formula: C11H15NO2
molecular_weight: 193.24 g/mol
exact_mass: 193.110278721 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 14
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 1-Methylamino-1-(3,4-Methylenedioxyphenyl)Propane is a member of benzodioxoles.
wikipedia: M-ALPHA, also known as 3,4-methylenedioxy-α-ethyl-N-methylbenzylamine or as α-ethyl-N-methylpiperonylamine, is a psychoactive drug of the substituted benzylamine group. It was reported by Alexander Shulgin in his book PIHKAL as a positional isomer of MDMA. Subsequently, the drug was encountered as a designer drug in the United Kingdom in 2010 and was reported to the EMCDDA new drug monitoring service. It was described by Shulgin as similar in action to its demethylated homologue, ALPHA, but with roughly twice the duration and twice the potency. ALPHA itself was described as active at doses of 10 to 140 mg, with a duration of about 3 hours, and producing eyes-closed "dreams", some body tingling, and a pleasant positive feeling, but without any appetite suppression. M-ALPHA was encountered as a designer drug by 2010.
Compound: RefChem:910843
SMILES: O=C(c1c2c(cccc2)n(c1)CCCCC)C34CC5CC(C3)CC(C4)C5
InChIKey: SHWDYCMMUPPWQM-UHFFFAOYSA-N
Synonyms: RefChem:910843, 3-((adamantan-1-yl)carbonyl)-1-pentylindole, 1345973-49-0, 1-Pentyl-3-(1-adamantoyl)indole, CHEMBL4088147, H657DIA015, 1-adamantyl-(1-pentylindol-3-yl)methanone, UNII-H657DIA015, AB 001, AB-001 (cannabinoid), J3.184.805I, SCHEMBL17308094, SHWDYCMMUPPWQM-UHFFFAOYSA-N, BDBM50257739, MFCD22419017, CA175122, NS00017656, 10.14272/SHWDYCMMUPPWQM-UHFFFAOYSA-N.1, AB-001 (Adamantyl(1-pentylindol-3-yl)methanone), adamantan-1-yl(1-pentyl-1h-indol-3-yl)methanone, (Adamantan-1-yl)(1-pentyl-1H-indol-3-yl)methanone, doi:10.14272/SHWDYCMMUPPWQM-UHFFFAOYSA-N.1, Q4649999, AB-001 (Adamantyl(1-pentylindol-3-yl)methanone) 0.1 mg/ml in Acetonitrile, AB-001 (Adamantyl(1-pentylindol-3-yl)methanone) 1.0 mg/ml in Acetonitrile, METHANONE, (1-PENTYL-1H-INDOL-3-YL)TRICYCLO(3.3.1.13,7)DEC-1-YL-
Theoretical properties:
molecular_formula: C24H31NO
molecular_weight: 349.5 g/mol
exact_mass: 349.240564612 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 6
heavy_atom_count: 26
topological_polar_surface_area: 22 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Benzedrone
SMILES: O=C(c1ccc(C)cc1)C(NCc2ccccc2)C
InChIKey: KWHZRPBDEAQYDE-UHFFFAOYSA-N
Synonyms: Benzedrone, 1225617-75-3, 4-Methyl-N-benzylcathinone, 4-MBC [Designer Drug], UNII-V6Z5G5VE87, V6Z5G5VE87, 4-MBC (DESIGNER DRUG), DTXSID401017094, 1-(4-METHYLPHENYL)-2-((PHENYLMETHYL)AMINO)-1-PROPANONE, 1-PROPANONE, 1-(4-METHYLPHENYL)-2-((PHENYLMETHYL)AMINO)-, RefChem:117188, DTXCID701475287, (+-)-1-(4-METHYLPHENYL)-2-(BENZYLAMINO)PROPAN-1-ONE, 2-(benzylamino)-1-(4-methylphenyl)propan-1-one, (+/-)-1-(4-Methylphenyl)-2-(benzylaMino)propan-1-one, SCHEMBL30559566, AZB61775, s11836, 4-Methyl-N-benzylcathinone Hydrochloride, NS00015376, Q4890752
Theoretical properties:
molecular_formula: C17H19NO
molecular_weight: 253.34 g/mol
exact_mass: 253.146664230 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 19
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Benzedrone (4-MBC) is a designer drug which has been found since 2010 as an ingredient in a number of "bath salt" mixes sold as recreational drugs.
SMILES: O1[C@@H](Oc2c(OC)cc(/C=C/CO)cc2OC)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: QJVXKWHHAMZTBY-GCPOEHJPSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: A monosaccharide derivative that is <i>trans</i>-sinapyl alcohol attached to a β-<small>D</small>-glucopyranosyl residue at position 1 via a glycosidic linkage.
Compound: SCHEMBL15532020
SMILES: O=C(O)[C@@H](OC(C)(C)C)c1c(c2c(cccc2)nc1)-c3cc4c(OCCC4)cc3
InChIKey: DMWVBLFYARRIDL-QFIPXVFZSA-N
Synonyms: SCHEMBL15532020
Theoretical properties:
molecular_formula: C24H25NO4
molecular_weight: 391.5 g/mol
exact_mass: 391.17835828 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 29
topological_polar_surface_area: 68.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL833728
SMILES: C=1C=CCC=CCC1
InChIKey: LHNSMWDERKGLJK-UHFFFAOYSA-N
Synonyms: SCHEMBL833728, SCHEMBL834565, SCHEMBL834913, SCHEMBL835152, SCHEMBL835458, Q5198906
Theoretical properties:
molecular_formula: C8H10
molecular_weight: 106.16 g/mol
exact_mass: 106.078250319 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 0
rotatable_bond_count: 0
heavy_atom_count: 8
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Pentedrone
SMILES: O=C(c1ccccc1)C(NC)CCC
InChIKey: WLIWIUNEJRETFX-UHFFFAOYSA-N
Synonyms: Pentedrone, 879722-57-3, 2ELU1B757Q, J3.114.083H, DTXSID101014184, RefChem:171481, DTXCID501436728, 2-(methylamino)-1-phenylpentan-1-one, UNII-2ELU1B757Q, 2-(Methylamino)-1-phenyl-1-Pentanone, DEA No. 1246, beta-Pentedrone, alpha-methylaminovalerophenone, SCHEMBL17644177, WLIWIUNEJRETFX-UHFFFAOYSA-N, 2-Methylamino-1-phenylpentan-1-one, .ALPHA.-METHYLAMINO-VALEROPHENONE, NS00009456, C22784, 1-PENTANONE, 2-(METHYLAMINO)-1-PHENYL-, Q2069408
Theoretical properties:
molecular_formula: C12H17NO
molecular_weight: 191.27 g/mol
exact_mass: 191.131014166 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 5
heavy_atom_count: 14
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Pentedrone (also known as α-methylaminovalerophenone) is a stimulant of the cathinone class that has been sold as a designer drug and has been found since 2010 as an ingredient in a number of "bath salt" mixes sold as legal highs.
Compound: Cannabipiperidiethanone
SMILES: O=C(c1c2c(cccc2)n(c1)CC3N(CCCC3)C)Cc4c(OC)cccc4
InChIKey: AJSBNWAHEDVQJT-UHFFFAOYSA-N
Synonyms: Cannabipiperidiethanone, 1345970-43-5, G66388U44D, Ethanone, 2-(2-methoxyphenyl)-1-(1-((1-methyl-2-piperidinyl)methyl)-1H-indol-3-yl)-, RefChem:909159, 2-(2-Methoxyphenyl)-1-(1-((1-methyl-2-piperidinyl)methyl)-1H-indol-3-yl)ethanone, 2-(2-methoxyphenyl)-1-[1-[(1-methylpiperidin-2-yl)methyl]indol-3-yl]ethanone, 2-(2-Methoxyphenyl)-1-{1-[(1-methylpiperidin-2-yl)methyl]-1H-indol-3-yl}ethan-1-one, 2-(2-methoxyphenyl)-1-[1-[(1-methyl-2-piperidinyl)methyl]-1H-indol-3-yl]-ethanone, 2-(2-Methoxyphenyl)-1-(1-((1-methylpiperidin-2-yl)methyl)-1H-indol-3-yl)ethanone, 2-(2-Methoxyphenyl)-1-(1-((1-methyl-2-piperidinyl)methyl)-1H-indol-3-yl)-ethanone, orb2283754, SCHEMBL27034187, UNII-G66388U44D, DTXSID90705471, AJSBNWAHEDVQJT-UHFFFAOYSA-N, CHEBI:186174, VDC97043, MFCD28291867, NS00017738, Q5032581, 2-(2-methoxyphenyl)-1-[1-[(1-methyl-2-piperidyl)methyl]indol-3-yl]ethanone
Theoretical properties:
molecular_formula: C24H28N2O2
molecular_weight: 376.5 g/mol
exact_mass: 376.215078140 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 28
topological_polar_surface_area: 34.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Cannabipiperidiethanone is a member of indoles.
wikipedia: Cannabipiperidiethanone (CPE or 1-(N-methylpiperidin-2-ylmethyl)-3-(2-methoxyphenylacetyl)indole) is a synthetic cannabinoid that has been found to be an ingredient of "herbal smoking blends" sold in Japan.
The drug's binding affinity was measured at the CB1 and CB2 receptors and it was found to have an IC50 of 591 nM at CB1 and 968 nM at CB2, making it 2.3 times and 9.4 times weaker than JWH-250 at these two targets respectively.
In the United States, CB1 receptor agonists of the 3-phenylacetylindole class such as cannabipiperidiethanone are Schedule I Controlled Substances.
Compound: MN-25
SMILES: O=C(N[C@H]1[C@@]2(C[C@H](C1(C)C)CC2)C)c3c4c(c(OC)ccc4)n(c3)CCN5CCOCC5
InChIKey: VQGDMQICNRCQEH-UFKXBGGNSA-N
Synonyms: MN-25, 501926-82-5, UR-12, UNII-8WXU5YRE25, 8WXU5YRE25, MN 25, CHEMBL3234671, 7-methoxy-1-(2-morpholin-4-ylethyl)-N-[(1S,2S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]indole-3-carboxamide, 7-Methoxy-1-(2-morpholinoethyl)-N-((1S,4R)-1,3,3-trimethylbicyclo(2.2.1)heptan-2-yl)-1H-indole-3-carboxamide, (N-((S)-Fenchyl)-1-(2-(morpholin-4-yl)ethyl)-7-methoxyindole-3-carboxamide, 7-methoxy-1-[2-(4-morpholinyl)ethyl]-N-[(1S,2S,4R)-1,3,3-trimethylbicyclo[2.2.1]hept-2-yl]-1H-indole-3-carboxamide, N-(S)-Fenchyl-1-(2-morpholinoethyl)-7-methoxyindole-3-carboxamide, orb2814664, SCHEMBL29475480, DTXSID901023636, BDBM50006252, 7-methoxy-1-[2-(morpholin-4-yl)ethyl]-N-[(1s,2s,4r)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-yl]-1h-indole-3-carboxamide, CS-0089720, 354569-21-4, 7-methoxy-1-(2-morpholinoethyl)-N-[(1S,2S,4R)-1,3,3-trimethylnorbornan-2-yl]indole-3-carboxamide
Theoretical properties:
molecular_formula: C26H37N3O3
molecular_weight: 439.6 g/mol
exact_mass: 439.28349205 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 6
heavy_atom_count: 32
topological_polar_surface_area: 55.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MN-25 (UR-12) is a drug invented by Bristol-Myers Squibb, that acts as a reasonably selective agonist of peripheral cannabinoid receptors. It has moderate affinity for CB2 receptors with a Ki of 11 nM, but 22x lower affinity for the psychoactive CB1 receptors with a Ki of 245 nM. The indole 2-methyl derivative has the ratio of affinities reversed however, with a Ki of 8 nM at CB1 and 29 nM at CB2, which contrasts with the usual trend of 2-methyl derivatives having increased selectivity for CB2 (cf. JWH-018 vs JWH-007, JWH-081 vs JWH-098).
Chemically, it is closely related to another indole-3-carboxamide synthetic cannabinoid, Org 28611, but with a different cycloalkyl substitution on the carboxamide, and the cyclohexylmethyl group replaced by morpholinylethyl, as in JWH-200 or A-796,260. Early compounds such as these have subsequently led to the development of many related indole-3-carboxamide cannabinoid ligands.
Compound: Linopristin
SMILES: O=C1O[C@@H]([C@H](NC(=O)c2ncccc2O)C(=O)N[C@@H](C(=O)N3[C@@H](CCC3)C(N([C@H](C(N4[C@H](C(N[C@H]1c5ccccc5)=O)CC=C(C4)CN6CCOCC6)=O)Cc7ccc(N(C)C)cc7)C)=O)CC)C
InChIKey: NVGNYGXBILPHOS-VXNAYKIUSA-N
Synonyms: Linopristin, 325965-23-9, Linopristin [INN], UNII-312V80FR4J, 312V80FR4J, LINOPRISTIN [WHO-DD], DTXSID10186288, RPR202868, RPR-202868, NXL-103 COMPONENT RPR-202868, linopristina, linopristine, linopristinum, RefChem:153575, DTXCID20108779, N-[(3S,6S,12R,15S,16R,19S,22S)-3-[[4-(dimethylamino)phenyl]methyl]-12-ethyl-4,16-dimethyl-25-(morpholin-4-ylmethyl)-2,5,11,14,18,21-hexaoxo-19-phenyl-17-oxa-1,4,10,13,20-pentazatricyclo[20.4.0.06,10]hexacos-24-en-15-yl]-3-hydroxypyridine-2-carboxamide, orb1701992, SCHEMBL29379057, HY-P1705, DA-54938, CS-0091234, Q6554731, N-((6R,9S,10R,13S,15aS,22S,24aS)-22-((4-(dimethylamino)phenyl)methyl)-6-ethyl-10,23-dimethyl-18-((morpholin-4-yl)methyl)-5,8,12,15,21,24-hexaoxo-13-phenyl-1,2,3,5,6,7,8,9,10,11,12,13,14,15,15a,16,19,21,22,23,24,24a-docosahydropyrido(2,1-f)pyrrolo(2,1-l)(1,4,7,10,13,16)oxapentaazacyclononadecin-9-yl)-3-hydroxypyridine-2-carboxamide, N-{(6R,9S,10R,13S,15aS,22S,24aS)-22-{[4-(Dimethylamino)phenyl]methyl}-6-ethyl-10,23-dimethyl-18-[(morpholin-4-yl)methyl]-5,8,12,15,21,24-hexaoxo-13-phenyl-1,2,3,5,6,7,8,9,10,13,14,15,15a,16,19,21,22,23,24,24a-icosahydro-12H-pyrido[2,1-f]pyrrolo[2,1-l][1,4,7,10,13,16]oxapentaazacyclononadecin-9-yl}-3-hydroxypyridine-2-carboxamide
Theoretical properties:
molecular_formula: C50H63N9O10
molecular_weight: 950.1 g/mol
exact_mass: 949.46978924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 13
rotatable_bond_count: 9
heavy_atom_count: 69
topological_polar_surface_area: 223 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Linopristin/flopristin (development codes NXL103 and XRP 2868) is an experimental drug candidate under development by Novexel.  It is an oral streptogramin antibiotic that has potent in vitro activity against certain Gram-positive bacteria including methicillin resistant Staphylococcus aureus (MRSA), as well as the important respiratory pathogens including penicillin-, macrolide- and quinolone-resistant strains.  It is a combination of linopristin and flopristin.
SMILES: O=C1N2[C@@H](C(=O)O[C@@H]([C@@H](C=CC(=O)NCC=CC(=C[C@H](CC(Cc3nc1co3)=O)O)C)C)C(C)C)CCC2
InChIKey: JOOMGSFOCRDAHL-RFEOYDEGSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: Dibenzoylmethane
SMILES: O=C(c1ccccc1)CC(=O)c2ccccc2
InChIKey: NZZIMKJIVMHWJC-UHFFFAOYSA-N
Synonyms: Dibenzoylmethane, 120-46-7, 1,3-Diphenylpropane-1,3-dione, 1,3-DIPHENYL-1,3-PROPANEDIONE, 1,3-Propanedione, 1,3-diphenyl-, 2-Benzoylacetophenone, Phenyl phenacyl ketone, omega-Benzoylacetophenone, Rhodiastab 83, Karenzu DK2, ANS7ME8OKC, DTXSID3041247, NSC-6266, DTXCID1021247, CHEBI:75417, 204-398-9, RefChem:132859, GAMMA-HYDROXYCHALKONE, 1,3-Diphenyl-propane-1,3-dione, Dibenzoyl-methane, MFCD00003085, .omega.-Benzoylacetophenone, NSC 6266, .gamma.-hydroxychalkone, dibenzoyl methane, UNII-ANS7ME8OKC, EINECS 204-398-9, BRN 0514910, AI3-19022, CCRIS 8445, Karenzu DK 2, 1, 1,3-diphenyl-, Spectrum2_000038, Spectrum3_001950, EC 204-398-9, SCHEMBL39582, BSPBio_003550, DIBENZOYLMETHANE [MI], MLS002695996, orb320692, SPECTRUM1505311, SPBio_000135, CHEMBL371523, SCHEMBL7147542, SCHEMBL7464184, 1,3-diphenyl-1,3-propandione, 1,3-diphenyl-1,3-propanedion, DIBENZOYLMETHANE [MART.], SCHEMBL28283953, BDBM22727, KBio3_002841, NSC6266, 1,3-Diphenyl-Propan-1,3-Dion, 1,3-diphenyl-1,3-propadinedione, GLXC-10191, HMS3091A20, STR01439, Tox21_300686, AC7872, CCG-40047, EBC-47381, STK372683, AKOS000119639, CS-W010447, HY-W009731, 1,3-Diphenyl-1,3-propanedione, 98%, UPCMLD0ENAT5883819:001, NCGC00095298-01, NCGC00095298-02, NCGC00095298-03, NCGC00095298-04, NCGC00254594-01, AC-11379, CAS-120-46-7, SMR001253722, SY014045, PHENYL-.ALPHA.-HYDROXYSTYRYL KETONE, DB-041558, DIPHENYL-1,3-PROPANEDIONE, 1,3-, D0910, NS00001692, ST50319429, EN300-20083, Dibenzoylmethane 1,3-Diphenyl-1,3-propanedione, F216650, Q5272260, BRD-K01555864-001-02-8, F0001-0329, Z104476748
Theoretical properties:
molecular_formula: C15H12O2
molecular_weight: 224.25 g/mol
exact_mass: 224.083729621 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 4
heavy_atom_count: 17
topological_polar_surface_area: 34.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Dibenzoylmethane is a beta-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (Glycyrrhiza glabra) and exhibits antimutagenic and anticancer effects. It has a role as a metabolite, an antineoplastic agent and an antimutagen. It is a beta-diketone and an aromatic ketone.
chebi: A β-diketone that is acetylacetone (acac) in which both methyl groups have been replaced by phenyl groups. It is a minor constituent of the root extract of licorice (<em>Glycyrrhiza glabra</em>) and exhibits antimutagenic and anticancer effects.
wikipedia: Dibenzoylmethane (DBM) is an organic compound with the formula (C6H5C(O))2CH2.  DBM is the name for a 1,3-diketone, but the compound exists primarily as one of two equivalent enol tautomers.  DBM is a white solid. Due UV-absorbing properties, derivatives of DBM such as avobenzone, have found applications as sunscreen products.
Compound: SCHEMBL22760
SMILES: O1[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](N[C@H]3C=C([C@H](O)[C@@H]([C@H]3O)O)CO)C[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]([C@H]1CO)O
InChIKey: JARYYMUOCXVXNK-IMTORBKUSA-N
Synonyms: SCHEMBL22760, Q7911668
Theoretical properties:
molecular_formula: C20H35NO13
molecular_weight: 497.5 g/mol
exact_mass: 497.21084017 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 14
rotatable_bond_count: 7
heavy_atom_count: 34
topological_polar_surface_area: 253 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Biurea
SMILES: O=C(NNC(=O)N)N
InChIKey: ULUZGMIUTMRARO-UHFFFAOYSA-N
Synonyms: Biurea, 110-21-4, 1,2-HYDRAZINEDICARBOXAMIDE, Ureidourea, Bicarbamamide, Bicarbamimidic acid, Hydrazodicarbonamide, Hydrazodicarboxamide, Hydradicarbonamide, Hydrazocarbonamide, Urea, ureido-, Pseudourea, 3-ureido-, Semicarbazide, 1-carbamoyl-, Ureidoureacarboxamide, N,N'-Biscarbamoylhydrazine, 1,1-Hydrazoformamide, Hydrazinedicarboxylic acid diamide, Formimidic acid, 1-semicarbazido-, 1,1'-Hydrazobis(formamide), Hydrazine, 1,2-dicarbamoyl-, Semicarbazide, 1-(1-hydroxyformimidoyl)-, Formamide, 1,1'-hydrazobis-, Hydrazine, 1,2-bis(aminocarbonyl)-, Bicarbamimidic acid (VAN), NSC 1897, CCRIS 5976, Hydrazinecarboximidic acid, 2-(aminocarbonyl)-, HSDB 5014, POJ4UOY01H, EINECS 203-747-2, DTXSID6024628, AI3-28537, NSC-1897, DTXCID404628, HYDRAZINE-N,N'-BIS(CARBOXAMIDE), 1,2-HYDRAZINEDICARBOXAMIDE [HSDB], Urea, ureido, 1,1Hydrazoformamide, Pseudourea, 3ureido, HYDRAZODICARBAMIDE, N,N'Biscarbamoylhydrazine, RefChem:412078, Semicarbazide, 1carbamoyl, DICARBAMOYLHYDRAZINE, Hydrazine, 1,2dicarbamoyl, 1,1'Hydrazobis(formamide), Formamide, 1,1'hydrazobis, 1,1-HYDRAZOFORM AMIDE, Formimidic acid, 1semicarbazido, Hydrazine, 1,2bis(aminocarbonyl), Semicarbazide, 1(1hydroxyformimidoyl), Hydrazinecarboximidic acid, 2(aminocarbonyl), hydrazine-1,2-dicarboxamide, (carbamoylamino)urea, N,N'-Dicarbamoylhydrazine, MFCD00025398, Hydrazodiformamide, UNII-POJ4UOY01H, Diharnstoff, N,N-Dicarbamoylhydrazine, Hydrazine,2-dicarbamoyl-, Formamide,1'-hydrazobis-, 1,1'-Hydrazinebisformamide, N,N\'-Dicarbamoylhydrazine, SCHEMBL21785, SCHEMBL588495, CHEMBL3188383, Hydrazine,2-bis(aminocarbonyl)-, NSC1897, ALBB-013477, Tox21_300989, STL281876, AKOS005174048, SB86000, NCGC00248246-01, NCGC00254891-01, AS-59029, CAS-110-21-4, DB-040907, B0512, CS-0149929, NS00021512, D81814, EN300-7413859, Q4919204, 77107-48-3
Theoretical properties:
molecular_formula: C2H6N4O2
molecular_weight: 118.10 g/mol
exact_mass: 118.04907545 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 8
topological_polar_surface_area: 110 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Biurea is a chemical compound with the molecular formula C2H6N4O2.  It is produced in food products containing azodicarbonamide, a common ingredient in bread flour, when they are cooked.  Upon exposure, biurea is rapidly eliminated from the body through excretion.
Biurea is produced from urea and hydrazine by transamidation.  Its major use is as a chemical intermediate in the production of azodicarbonamide, a common blowing agent.
Compound: 3-Acetylmorphine
SMILES: O=C(Oc1c2O[C@H]3[C@@H](O)C=C[C@@H]4[C@]53c2c(C[C@H]4N(C)CC5)cc1)C
InChIKey: GMLREHXYJDLZOU-LEPYJNQMSA-N
Synonyms: 3-Acetylmorphine, 3-O-Acetylmorphine, O(3)-Monoacetylmorphine, 5140-28-3, 3-O-Monoacetylmorphine, 9N7243EY5T, 3-Monoacetylmorphine, DTXSID30183774, RefChem:854997, DTXCID70106265, ((4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro(3,2-e)isoquinoline-9-yl) acetate, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl-(5alpha,6alpha)-, 3-acetate, O3-Acetylmorphine, UNII-9N7243EY5T, Morphine, 3-acetate, Morphine, acetyl-, Morphine, monoacetyl-, CHEBI:1445, [(4R,4aR,7S,7aR,12bS)-7-hydroxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-yl] acetate, Mprphinan-3,6alpha-diol, 7,8-didehydro-4,5alpha-epoxy-17-methyl-, 3-acetate, Morphinan-3,6-diol, 7,8-didehydro-4,5-epoxy-17-methyl- (5alpha,6alpha)-, 3-acetate, 3-O-Acetylmorphine (1.0mg/ml in Acetonitrile), 3O-acetylmorphine, 29593-26-8, Morphinan-3,6-alpha-diol, 7,8-didehydro-4,5-alpha-epoxy-17-methyl-, acetate, Epitope ID:2278948, MORPHINE 3-MONOACETYL, SCHEMBL149701, GMLREHXYJDLZOU-LEPYJNQMSA-N, PD018016, NS00018440, 3-O-Acetylmorphine (1 mg/ml in Acetonitrile), Q4634178, 6alpha-Hydroxy-17-methyl-5alpha-7,8-didehydro-4,5-epoxymorphinan-3-yl acetate, MORPHINAN-3,6-DIOL, 7,8-DIDEHYDRO-4,5-EPOXY-17-METHYL- (5.ALPHA.,6.ALPHA.)-, 3-ACETATE
Theoretical properties:
molecular_formula: C19H21NO4
molecular_weight: 327.4 g/mol
exact_mass: 327.14705815 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 2
heavy_atom_count: 24
topological_polar_surface_area: 59 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 3-Acetylmorphine is a morphinane alkaloid.
wikipedia: Acetylmorphine may refer to:

3-Monoacetylmorphine (3-acetylmorphine), an inactive metabolite of heroin
6-Monoacetylmorphine (6-acetylmorphine), an active metabolite of heroin
Compound: 2a(2)-Acetoxycocaine
SMILES: O=C(O[C@@H]1[C@H](C(=O)OC)C2N(C)C(C1)CC2)c3c(OC(=O)C)cccc3
InChIKey: BGTCUQCBSAMJBH-MPCAOIJTSA-N
Synonyms: 2a(2)-Acetoxycocaine, DTXSID40745423, Methyl (2R,3S)-3-{[2-(acetyloxy)benzoyl]oxy}-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
Theoretical properties:
molecular_formula: C19H23NO6
molecular_weight: 361.4 g/mol
exact_mass: 361.15253745 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 7
heavy_atom_count: 26
topological_polar_surface_area: 82.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: 693273-05-1
SMILES: O=C1Nc2c(c(cc(c2)O)C(O)CNC(Cc3ccc(OC)cc3)(C)C)OC1
InChIKey: COUYJEVMBVSIHV-UHFFFAOYSA-N
Synonyms: 693273-05-1, SCHEMBL140805, CHEMBL603271, SCHEMBL29737213, HMS3746K11, HMS5087P03, DB-113998, 6-hydroxy-8-(1-hydroxy-2-((1-(4-methoxyphenyl)-2-methylpropan-2-yl)amino)ethyl)-2H-benzo[b][1,4]oxazin-3(4H)-one
Theoretical properties:
molecular_formula: C21H26N2O5
molecular_weight: 386.4 g/mol
exact_mass: 386.18417193 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 7
heavy_atom_count: 28
topological_polar_surface_area: 100 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: A member of the class of benzoxazine that is 6-hydroxy-1,4-benzoxazin-3-one in which the hydrogen at position 4 is replaced by a (1<i>R</i>)-1-hydroxy-2-{[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino}ethyl group. Used (as its hydrochloride salt) for long-term treatment of airflow obstruction in patients with chronic obstructive pulmonary disease including chronic bronchitis and/or emphysema.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.