JAZL/ChemGist-CHON huggingface dataset:
SMILES: O(C1=C(OC)C(O)C(C)=C(C1O)C/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CC/C=C(\CCC=C(C)C)/C)/C)/C)/C)/C)/C)/C)C
InChIKey: FLVUMORHBJZINO-BVUQMHGDSA-N
Theoretical properties:
Physical properties:
Descriptions:
Compound: 7-Aminoactinomycin D
SMILES: O=C1O[C@@H]([C@H](NC(=O)c2c(N)c(=O)c(C)c3-c2nc4c(c(c(N)cc4C(=O)N[C@@H]5C(=O)N[C@@H](C(=O)N6[C@H](C(=O)N(C)CC(N([C@H](C(O[C@@H]5C)=O)C(C)C)C)=O)CCC6)C(C)C)C)o3)C(=O)N[C@@H](C(=O)N7CCC[C@H]7C(N(CC(N([C@H]1C(C)C)C)=O)C)=O)C(C)C)C
InChIKey: YXHLJMWYDTXDHS-IRFLANFNSA-N
Synonyms: 7-Aminoactinomycin D, 7240-37-1, Actinomycin D, 7-amino-, FLU 402, 7-amino-AMD, 7-Amino-actinomycin D, 7-AAD, DXS32PH95R, CHEBI:52304, NSC-239759, 2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-[(18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo[2,1-i][1,4,7,10,13]oxatetraazacyclohexadecin-9c-yl]-3H-phenoxazine-1,9-dicarboxamide, DTXSID30903974, 2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis-((18aS)-10c,14,17-trimethyl-5,8,12,15,18-pentaoxo-6c,13t-di(propan-2-yl)-18ar-hexadecahydro-1H-pyrrolo(2,1-i)(1,4,7,10,13)oxatetraazacyclohexadecin-9c-yl)-3H-phenoxazine-1,9-dicarboxamide, RefChem:105789, 7-ADD, DTXCID801331911, 635-285-6, 7-Amino Actinomycin D, MFCD00077295, CHEMBL2159004, 2,7-diamino-4,6-dimethyl-3-oxo-1-N,9-N-bis[(3R,6S,7R,10S,16S)-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-3,10-di(propan-2-yl)-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]phenoxazine-1,9-dicarboxamide, C62H87N13O16, 7-Aminoactinomycin, 3H-Phenoxazine, Actinomycin D deriv.; 7-Aminoactinomycin D; 7-AAD; 7-Aminodactinomycin; NSC 239759;, 7-Aminoaktinomycin D, NSC 239759, UNII-DXS32PH95R, SCHEMBL502640, SCHEMBL29352907, BDBM50485721, AKOS015894786, DA-60554, PD165780, Actinomycin D, 7-Amino- - CAS 7240-37-1, Q259277, 2,7-diamino-N1,N9-bis[(3R,6S,7R,10S,16S)-3,10-diisopropyl-7,11,14-trimethyl-2,5,9,12,15-pentaoxo-8-oxa-1,4,11,14-tetrazabicyclo[14.3.0]nonadecan-6-yl]-4,6-dimethyl-3-oxo-phenoxazine-1,9-dicarboxamide
Theoretical properties:
molecular_formula: C62H87N13O16
molecular_weight: 1270.4 g/mol
exact_mass: 1269.63937374 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 6
hydrogen_bond_acceptor_count: 19
rotatable_bond_count: 8
heavy_atom_count: 91
topological_polar_surface_area: 382 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-aminoactinomycin D is a chromopeptide. It has a role as a fluorochrome.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: 7-Aminoactinomycin D (7-AAD) is a fluorescent chemical compound with a strong affinity for DNA.  It is used as a fluorescent marker for DNA in fluorescence microscopy and flow cytometry.  It intercalates in double-stranded DNA, with a high affinity for GC-rich regions, making it useful for chromosome banding studies.
Compound: Methoxyethane
SMILES: O(CC)C
InChIKey: XOBKSJJDNFUZPF-UHFFFAOYSA-N
Synonyms: Methoxyethane, ETHYL METHYL ETHER, Methyl ethyl ether, Ethane, methoxy-, 540-67-0, Ether, ethyl methyl, Methane, ethoxy, UN1039, Methane, ethoxy-, TF7D64JK16, DTXSID5074557, CHEBI:39832, UN-1039, RefChem:5813, DTXCID0041567, 611-089-6, Methoxyethan, 1-Methoxyethane, Aethylmethylaether, Methylaethylaether, C2H5OCH3, 2ME, HSDB 414, UNII-TF7D64JK16, 2-methoxyethane, methylethyl ether, 1-Methoxyethane #, SCHEMBL1472, SCHEMBL1473, SCHEMBL1592, SCHEMBL2055, SCHEMBL112894, SCHEMBL135238, SCHEMBL309726, SCHEMBL428112, SCHEMBL1101395, SCHEMBL5650176, SCHEMBL6364628, SCHEMBL8966442, ETHYL METHYL ETHER [MI], SCHEMBL12891760, SCHEMBL31490901, ETHYL METHYL ETHER [HSDB], UN 1039, DB-230461, M0110, NS00022339, Ethyl methyl ether [UN1039]  [Flammable gas], InChI=1/C3H8O/c1-3-4-2/h3H2,1-2H, Q417557
Theoretical properties:
molecular_formula: C3H8O
molecular_weight: 60.10 g/mol
exact_mass: 60.057514874 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 1
heavy_atom_count: 4
topological_polar_surface_area: 9.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: COLORLESS LIQUID
color: COLORLESS LIQUID
boiling_point: 7.4 °C
melting_point: -113 °C
density: 0.7251 @ 0 °C/0 °C
solubility: SOL IN ACETONE
flash_point: -35 °F (NFPA, 2010)
vapor_pressure: 1493 mm Hg @ 25 °C
Descriptions:
pubchem: Methoxyethane is an ether that is the methyl ether derivative of ethanol. It has a role as a Lewis base. It is functionally related to an ethanol.
chebi: An ether that is the methyl ether derivative of ethanol.
wikipedia: Methoxyethane, also known as ethyl methyl ether, is a colorless gaseous ether with the formula CH3OCH2CH3. Unlike the related dimethyl ether and diethyl ether, which are widely used and studied, this mixed alkyl ether has no current applications. It is a structural isomer of isopropyl alcohol. Its utility as an anesthetic and solvent have been investigated.
Compound: Bactratycin
SMILES: O=C1N2[C@H](C(=O)N[C@H](C(=O)N[C@@H](C(=O)[C@@H](NC(=O)[C@@H](N[C@H](C(N[C@H](C(N[C@H](C(N[C@H](C(N[C@@H]1Cc3ccccc3)=O)CC(C)C)=O)CCCN)=O)C(C)C)=O)Cc4ccc(O)cc4)CCC(=O)O)CC(=O)N)Cc5ccccc5)Cc6ccccc6)CCC2
InChIKey: NLJVXZFCYKWXLH-DXTIXLATSA-N
Synonyms: Bactratycin, Coltirot, Dermotricine, Hydrotricine, Martricin, Tirotricina, Tyrothricine, Solutricine, Tyrothricinum, Tyroderm, Tyrosur, Dubos crude crystals, Tyri 10, 877376V2XW, NSC-757363, RefChem:192767, DTXSID4045846, D06AX08, R02AB02, S01AA05, 215-771-0, 1404-88-2, Tyrothricin, Pharothricetten, Biothricin, Ginotricina, Rinotricina, Triciderm, Tyrozets, Tyrex, Intraderm tyrothricin, Caswell No. 900A, Tirotricina [INN-Spanish], Tyrothricine [INN-French], Tyrothricinum [INN-Latin], EINECS 215-771-0, Tyrothricin [USP:INN:BAN], EPA Pesticide Chemical Code 006311, UNII-877376V2XW, NSC 757363, An antibacterial substance produced by the growth of Bacillus brevis Dubos (Fam. Bacteriaceae), Gramicidin A & Tyrocidine A, CHEMBL577736, orb1988856, SCHEMBL23370285, NLJVXZFCYKWXLH-DXTIXLATSA-N, DA-58834, NS00004008, 3-[(3R,6S,9S,12S,15S,17S,20S,22R,25S,28S)-20-(2-amino-2-oxo-ethyl)-9-(3-aminopropyl)-3,22,25-tribenzyl-15-[(4-hydroxyphenyl)methyl]-6-isobutyl-12-isopropyl-2,5,8,11,14,18,21,24,27-nonaoxo-1,4,7,10,13,16,19,23,26-nonazabicyclo[26.3.0]hentriacontan-17-yl]propanoic acid, Cyclic (-Val-Orn-Leu-D-Phe-Pro-Phe-D-Phe-Asn-Glu-Tyr-) Tyrocidine A & (HCO-Val-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-NHCH2CH2OH, ILe-Gly-Ala-D-Leu-Ala-D-Val-Val-D-Val-Trp-D-Leu-Trp-D-Leu-Trp-D-Leu-Trp-NHCH2CH2OH) Gramicidin A
Theoretical properties:
molecular_formula: C65H85N11O13
molecular_weight: 1228.4 g/mol
exact_mass: 1227.63283181 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 12
hydrogen_bond_acceptor_count: 15
rotatable_bond_count: 19
heavy_atom_count: 89
topological_polar_surface_area: 380 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: Insoluble
Descriptions:
chembl: TYROTHRICIN is a protein listed in the ChEMBL database and has reached clinical trial phase 2.0.
SMILES: O[C@@H](CC/C=C/C=C/C#CC#C/C=C/CO)CCC
InChIKey: UPXPHJXYZGEBCW-SRFVWEJJSA-N
Theoretical properties:
Physical properties:
Descriptions:
chembl: OENANTHOTOXIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: (+/-)-Meda
SMILES: O1c2c(OCC1)cc(CC(N)C)cc2OC
InChIKey: HEYPARQBPGSFKW-UHFFFAOYSA-N
Synonyms: (+/-)-Meda, T2DAA4TB22, 3-Methoxy-4,5-ethylenedioxyamphetamine, UNII-T2DAA4TB22, 23693-25-6, 1-(8-Methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)propan-2-amine, 1,4-Benzodioxan-6-ethylamine, 8-methoxy-alpha-methyl-, 2,3-Dihydro-8-methoxy-alpha-methyl-1,4-benzodioxin-6-ethanamine, SCHEMBL5305466, SCHEMBL31166209, 1,4-BENZODIOXAN-6-ETHYLAMINE, 8-METHOXY-.ALPHA.-METHYL-, 2,3-DIHYDRO-8-METHOXY-.ALPHA.-METHYL-1,4-BENZODIOXIN-6-ETHANAMINE
Theoretical properties:
molecular_formula: C12H17NO3
molecular_weight: 223.27 g/mol
exact_mass: 223.12084340 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 16
topological_polar_surface_area: 53.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Međa (meaning border) may refer to the following places:

Međa, Croatia, a village in the municipality of Sveti Petar Orehovec, Croatia
Međa (Leskovac), a village in Serbia
Međa (Žitište), a village in Serbia
Compound: Dehydroandrosterone
SMILES: O=C1[C@@]2([C@H]([C@H]3[C@@H]([C@@]4(C(C[C@H](O)CC4)=CC3)C)CC2)CC1)C
InChIKey: FMGSKLZLMKYGDP-HKQXQEGQSA-N
Synonyms: Dehydroandrosterone, 2283-82-1, Isoandrostenolone, Prasterone, 3alpha-Isomer, Androst-5-en-17-one, 3-hydroxy-, (3alpha)-, DTXSID20177384, RefChem:131459, DTXCID4099875, Dehydro Androsterone, (3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one, (3R,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,10,11,12,13,14,15,16-tetradecahydro-17H-cyclopenta[a]phenanthren-17-one, 5-Androsten-3alpha-ol-17-one, 5-Androsten-3a-ol-17-one, 5-Androsten-3.beta.-ol-17-one, 5-Androstene-3.beta.-ol-17-one, 5-Androsten-3-.beta.-ol-17-one, Dehydroandrosteron, 3-.beta.-Hydroxy-5-androsten-17-one, 3.beta.-Hydroxyandrost-5-en-17-one #, (3aS,3bR,7R,9aR,9bS,11aS)-7-hydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one, 3alpha-Hydroxyandrost-5-en-17-one, Prasterone, (3alpha)-, W9LD7Y7MBC, Androst-5-en-3a-ol-17-one, D5-Androstene-3a-ol-17-one, SCHEMBL1251757, 3a-Hydroxy-5-androsten-17-one, 3a-hydroxyandrost-5-en-17-one, MSK8512, Androst-5-en-3alpha-ol-17-one, 3a-hydroxy-Androst-5-en-17-one, 3alpha-Hydroxy-5-androsten-17-one, LMST02020103, MSK8512-100M, 3alpha-Hydroxy-androst-5-ene-17-one, FA46908, (3alpha)-3-Hydroxyandrost-5-en-17-one, CS-0450124, Dehydroandrosteron Solution in Methanol, 100ug/mL
Theoretical properties:
molecular_formula: C19H28O2
molecular_weight: 288.4 g/mol
exact_mass: 288.208930132 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 2
rotatable_bond_count: 0
heavy_atom_count: 21
topological_polar_surface_area: 37.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 148 - 150 °C
Descriptions:
wikipedia: Dehydroandrosterone (DHA), or 5-dehydroandrosterone (5-DHA), also known as isoandrostenolone, as well as androst-5-en-3α-ol-17-one, is an endogenous androgen steroid hormone. It is the 3α-epimer of dehydroepiandrosterone (DHEA; androst-5-en-3β-ol-17-one) and the 5(6)-dehydrogenated and non-5α-reduced analogue of androsterone (5α-androstan-3α-ol-17-one). DHA is produced in and secreted from the adrenal glands, along with other weak androgens like DHEA, androstenediol, and androstenedione.
Compound: Methylenedioxyallylamphetamine
SMILES: O1c2c(ccc(c2)CC(NCC=C)C)OC1
InChIKey: BMKCDDFQEGYEJC-UHFFFAOYSA-N
Synonyms: Methylenedioxyallylamphetamine, HYC85U2R8Z, 74698-45-6, UNII-HYC85U2R8Z, 1,3-Benzodioxole-5-ethanamine, alpha-methyl-N-2-propenyl-, alpha-Methyl-N-2-propen-1-yl-1,3-benzodioxole-5-ethanamine, 1,3-Benzodioxole-5-ethanamine, alpha-methyl-N-2-propen-1-yl-, MDAL, SCHEMBL5305420, DTXSID40660369, 3,4-METHYLENEDIOXY-N-ALLYLAMPHETAMINE, Q6823979, N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-2-propen-1-amine, N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]prop-2-en-1-amine, .ALPHA.-METHYL-N-2-PROPEN-1-YL-1,3-BENZODIOXOLE-5-ETHANAMINE, 1,3-BENZODIOXOLE-5-ETHANAMINE, .ALPHA.-METHYL-N-2-PROPEN-1-YL-, 1,3-BENZODIOXOLE-5-ETHANAMINE, .ALPHA.-METHYL-N-2-PROPENYL-
Theoretical properties:
molecular_formula: C13H17NO2
molecular_weight: 219.28 g/mol
exact_mass: 219.125928785 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 16
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methylenedioxyallylamphetamine (MDAL or 3,4-methylenedioxy-N-allylamphetamine) is a lesser-known drug. It is the N-allyl derivative of 3,4-methylenedioxyamphetamine (MDA).
Compound: TRIPHENYLAMINE
SMILES: N(c1ccccc1)(c2ccccc2)c3ccccc3
InChIKey: ODHXBMXNKOYIBV-UHFFFAOYSA-N
Synonyms: TRIPHENYLAMINE, N,N-Diphenylaniline, Benzenamine, N,N-diphenyl-, Triphenyl amine, N,N-Diphenylbenzenamine, Amine, triphenyl, CCRIS 4887, HSDB 2098, UNII-NJS65M2DS2, EINECS 210-035-5, NJS65M2DS2, NSC 66458, AI3-17278, NSC-66458, DTXSID4022076, N,N-DIPHENYLANILINE [HSDB], N,NDiphenylaniline, N,NDiphenylbenzenamine, RefChem:191895, Triphenyl amine (ACGIH), DTXCID702076, Benzenamine, N,N-diphenyl-(9CI), 210-035-5, InChI=1/C18H15N/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15, ODHXBMXNKOYIBV-UHFFFAOYSA-N, 603-34-9, MFCD00003020, N,N,N-Triphenylamine, diphenylaniline, triphenyl-amine, Triphenylamine, 98%, Benzenamine,N-diphenyl-, aniline, N,N-diphenyl-, N,N,N-Triphenylamine #, SCHEMBL30959, BIDD:GT0660, SCHEMBL128446, SCHEMBL128447, SCHEMBL453160, SCHEMBL1378606, SCHEMBL1499945, SCHEMBL1568122, SCHEMBL5536229, SCHEMBL9622532, CHEMBL3819197, NSC66458, SBB058989, AKOS015840682, CS-W012714, FT32359, SB66357, AC-13457, AS-14885, ST081372, SY005738, DB-002823, NS00034334, EN300-114099, Triphenylamine, Vetec(TM) reagent grade, 98%, F211897, Q7843272, 25656-58-0
Theoretical properties:
molecular_formula: C18H15N
molecular_weight: 245.3 g/mol
exact_mass: 245.120449483 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 3
heavy_atom_count: 19
topological_polar_surface_area: 3.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: MONOCLINIC CRYSTALS FROM METHANOL, ETHYL ACETATE, BENZENE
color: MONOCLINIC CRYSTALS FROM METHANOL, ETHYL ACETATE, BENZENE
boiling_point: 657 to 658 °F at 760 mmHg ; 383-401 °F at 10-22 mmHg (NTP, 1992)
melting_point: 261 °F (NTP, 1992)
density: 0.774 at 32 °F (NTP, 1992) - Less dense than water; will float
solubility: less than 1 mg/mL at 68 °F (NTP, 1992)
flash_point: 180 °C
vapor_pressure: 0.000392 [mmHg]
Descriptions:
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Triphenylamine is an organic compound with formula (C6H5)3N. In contrast to most amines, triphenylamine is nonbasic. At room temperature it appears as a colorless crystalline solid, with monoclinic structure. It is well miscible in diethyl ether and benzene, but it is practically insoluble in water, and partially in ethanol. Its derivatives have useful properties in electrical conductivity and electroluminescence, and they are used in OLEDs as hole-transporters.
Triphenylamine can be prepared by Ullmann arylation of diphenylamine.
Compound: N?-(1-Carboxymethyl)-L-lysine-d3
SMILES: O=C(O)C(N)CCCCNCC(=O)O
InChIKey: NUXSIDPKKIEIMI-UHFFFAOYSA-N
Synonyms: N?-(1-Carboxymethyl)-L-lysine-d3, H-L-Lys(Cm)-OH, Ns/-Carboxymethyl-L-lysine, SCHEMBL2548650, N-?-(1-Carboxymethyl)-L-lysine, N-epsilon-(1-Carboxymethyl)-L-lysine, FC19791, 2-Amino-6-(carboxymethylamino)hexanoic acid, NS00123889, 2-Amino-6-(carboxymethyl-amino)-hexanoic Acid, Q4214591
Theoretical properties:
molecular_formula: C8H16N2O4
molecular_weight: 204.22 g/mol
exact_mass: 204.11100700 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 14
topological_polar_surface_area: 113 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chebi: An <small>L</small>-lysine derivative with a carboxymethyl substituent at the <em>N</em><small><sup>6</small></sup>-position.
wikipedia: This list contains a list of EC numbers for the first group, EC 1, oxidoreductases, placed in numerical order as determined by the Nomenclature Committee of the International Union of Biochemistry and Molecular Biology. All official information is tabulated at the website of the committee. The database is developed and maintained by Andrew McDonald.
Compound: Methylenedioxybutylamphetamine
SMILES: O1c2c(ccc(c2)CC(NCCCC)C)OC1
InChIKey: RDXVRDCQDITVDV-UHFFFAOYSA-N
Synonyms: Methylenedioxybutylamphetamine, 934E9JU8H5, 3,4-Methylenedioxy-n-butylamphetamine, 74698-38-7, (1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl)(butyl)amine, n-Butyl-alpha-methyl-1,3-benzodioxole-5-ethanamine, N-BUTYL-.ALPHA.-METHYL-1,3-BENZODIOXOLE-5-ETHANAMINE, RefChem:201749, MDBU, UNII-934E9JU8H5, SCHEMBL5291239, SCHEMBL30249027, DTXSID40583322, Q6823982, N-[1-(1,3-Benzodioxol-5-yl)-2-propanyl]-1-butanamine, N-[1-(2H-1,3-Benzodioxol-5-yl)propan-2-yl]butan-1-amine
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 6
heavy_atom_count: 17
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDBU, also known as 3,4-methylenedioxy-N-butylamphetamine or as N-butyl-MDA, is a lesser-known drug. It is the N-butyl derivative of 3,4-methylenedioxyamphetamine (MDA).
Compound: Methylenedioxybenzylamphetamine
SMILES: O1c2c(ccc(c2)CC(NCc3ccccc3)C)OC1
InChIKey: DWLUHTUYTBWOLO-UHFFFAOYSA-N
Synonyms: Methylenedioxybenzylamphetamine, 3,4-Methylenedioxy-N-benzylamphetamine, UNII-QR8242661A, QR8242661A, 1,3-Benzodioxole-5-ethanamine, alpha-methyl-N-(phenylmethyl)-, DTXSID10608233, .ALPHA.-METHYL-N-(PHENYLMETHYL)-1,3-BENZODIOXOLE-5-ETHANAMINE, 1,3-BENZODIOXOLE-5-ETHANAMINE, .ALPHA.-METHYL-N-(PHENYLMETHYL)-, RefChem:91255, DTXCID90866536, ALPHA-METHYL-N-(PHENYLMETHYL)-1,3-BENZODIOXOLE-5-ETHANAMINE, MDBZ, 65033-29-6, SCHEMBL5299284, SCHEMBL31468730, Q6823981, 1-(2H-1,3-Benzodioxol-5-yl)-N-benzylpropan-2-amine
Theoretical properties:
molecular_formula: C17H19NO2
molecular_weight: 269.34 g/mol
exact_mass: 269.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 20
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: MDBZ, also known as 3,4-methylenedioxy-N-benzylamphetamine or as N-benzyl-MDA, is a chemical compound of the phenethylamine, amphetamine, MDxx, and N-benzylphenethylamine families related to MDA. It is the N-benzyl derivative of MDA.
Compound: SCHEMBL20970879
SMILES: O1C2C=C(C=CC2OC1)CC(NCC3CC3)C
InChIKey: WSRSUBFEJPHHTH-UHFFFAOYSA-N
Synonyms: SCHEMBL20970879, DTXSID60745440, Q6823983, N-(Cyclopropylmethyl)-1-(3a,7a-dihydro-1,3-benzodioxol-5-yl)-2-propanamine, N-(Cyclopropylmethyl)-1-(3a,7a-dihydro-2H-1,3-benzodioxol-5-yl)propan-2-amine
Theoretical properties:
molecular_formula: C14H21NO2
molecular_weight: 235.32 g/mol
exact_mass: 235.157228913 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 5
heavy_atom_count: 17
topological_polar_surface_area: 30.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Narcotoline
SMILES: O=C1O[C@H]([C@@H]2N(CCc3c2c(O)c4OCOc4c3)C)c5c1c(OC)c(OC)cc5
InChIKey: LMGZCSKYOKDBES-AEFFLSMTSA-N
Synonyms: Narcotoline, 521-40-4, M5V1K1QE3F, (-)-NARCOTOLINE, (3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-2-benzofuran-1-one, DTXSID50200098, (3S)-3-((5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)-6,7-dimethoxy-3H-2-benzofuran-1-one, (3S)-3-((5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-(1,3)dioxolo(4,5-g)isoquinolin-5-yl)-6,7-dimethoxy-3H-isobenzofuran-1-one, (3S)-3-[(5R)-4-hydroxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-3H-isobenzofuran-1-one, RefChem:164837, DTXCID50122589, 208-313-6, desmethylnarcotine, EINECS 208-313-6, [S-(R*,R*)]-6,7-dimethoxy-3-(5,6,7,8-tetrahydro-4-hydroxy-6-methyl-1,3-dioxolo[4,5-g]isoquinolin-5-yl)phthalide, UNII-M5V1K1QE3F, (S)-3-((R)-4-Hydroxy-6-methyl-5,6,7,8-tetrahydro-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxyisobenzofuran-1(3H)-one, C09593, NARCOTOLINE [MI], SCHEMBL309428, CHEBI:7482, SCHEMBL29376663, LMGZCSKYOKDBES-AEFFLSMTSA-N, (S-(R*,R*))-6,7-Dimethoxy-3-(5,6,7,8-tetrahydro-4-hydroxy-6-methyl-1,3-dioxolo(4,5-g)isoquinolin-5-yl)phthalide, NS00032434, AE-562/12222669, Q6965699, (3S)-3-[(5R)-4-Hydroxy-6-methyl-5,6,7,8-tetrahydro-2H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-6,7-dimethoxy-2-benzofuran-1(3H)-one, (3S)-6,7-DIMETHOXY-3-((5R)-5,6,7,8-TETRAHYDRO-4-HYDROXY-6-METHYL-1,3-DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)-1(3H)-ISOBENZOFURANONE, 1(3H)-ISOBENZOFURANONE, 6,7-DIMETHOXY-3-((5R)-5,6,7,8-TETRAHYDRO-4-HYDROXY-6-METHYL-1,3-DIOXOLO(4,5-G)ISOQUINOLIN-5-YL)-, (3S)-, 3-(4-hydroxy-6-methyl-5,6,7,8-tetrahydro[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-6,7-dimethoxy-2-benzofuran-1(3H)-one
Theoretical properties:
molecular_formula: C21H21NO7
molecular_weight: 399.4 g/mol
exact_mass: 399.13180201 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 8
rotatable_bond_count: 3
heavy_atom_count: 29
topological_polar_surface_area: 86.7 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Narcotoline is a member of isoquinolines.
wikipedia: Narcotoline is an opiate alkaloid chemically related to noscapine.  It binds to the same receptors in the brain as noscapine to act as an antitussive, and has also been used in tissue culture media.