JAZL/ChemGist-CHON huggingface dataset:
Compound: Mellein
SMILES: O=C1OC(Cc2c1c(O)ccc2)C
InChIKey: KWILGNNWGSNMPA-UHFFFAOYSA-N
Synonyms: Mellein, Ochracin, 17397-85-2, 8-hydroxy-3-methyl-3,4-dihydroisochromen-1-one, CHEBI:38760, DTXSID60891794, RefChem:810897, DTXCID601001441, Y30Y67M5SV, 1200-93-7, 8-hydroxy-3-methyl-3,4-dihydro-1H-2-benzopyran-1-one, 3,4-Dihydro-8-hydroxy-3-methylisocoumarin, 8-hydroxy-3-methylisochroman-1-one, (S)-(+)-Ochracin, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-3-methyl-, AO-2, 8-HYDROXY-3-METHYL-ISOCHROMAN-1-ONE, 3,4-dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (+/-)-MELLEIN, ISOCOUMARIN, 3,4-DIHYDRO-8-HYDROXY-3-METHYL-, CHEMBL226090, 8-Hydroxy-3-methyl-3,4-dihydro-1H-isochromen-1-one, 3,4-Dihydro-8-hydroxy-3-methyl-(1H)-2-benzopyran-1-one, Antibiotic AO-2, Antibiotic BV-1, BV-1, starbld0003745, (.+/-.)-Mellein, ALM-9, orb1679950, SCHEMBL1230955, (R)-3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one; (R)-Mellein, 3-Methyl-8-hydroxy-3,4-dihydro-1H-2-benzopyran-1-one, SCHEMBL13925643, BAA20093, SAA39785, BDBM50208249, EBC-14467, ( inverted exclamation markA)-Mellein, AKOS006228659, TS-10233, 3-methyl-8-hydroxy-3,4-dihydroisocoumarin, CS-0225132, NS00094872, E82508, EN300-1228708, Q6813065, Z1198723372, Isocoumarin, 3,4-dihydro-8-hydroxy-3-methyl, (.+/-.)-, 3,4-Dihydro-8-hydroxy-3-methyl-1H-2-benzopyran-1-one, (.+/-.)-, 1H-2-benzopyrane-1-on,3,4-dihydro-8-hydroxy-3-methyl-(CAS) isocoumarine, InChI=1/C10H10O3/c1-6-5-7-3-2-4-8(11)9(7)10(12)13-6/h2-4,6,11H,5H2,1H
Theoretical properties:
molecular_formula: C10H10O3
molecular_weight: 178.18 g/mol
exact_mass: 178.062994177 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 13
topological_polar_surface_area: 46.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: Mellein is an isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively. It is functionally related to an isocoumarin.
chebi: An isochromane that is 3,4-dihydroisocoumarin bearing methyl and hydroxy substituents at positions 3 and 8 respectively.
chembl: MELLEIN is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Mellein is a dihydroisocoumarin, a phenolic compound produced by the mold species Aspergillus ochraceus.
Compound: 6-Mhmd-isocoumarin
SMILES: O=C1OC(Cc2c1c(O)cc(OC)c2)C
InChIKey: AIFNAMVERSBWPS-UHFFFAOYSA-N
Synonyms: 6-Mhmd-isocoumarin, 6803-02-7, 6-Methoxy-8-hydroxy-3-methyl-3,4-dihydroisocoumarin, 2,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, 3,4-Dihydro-8-hydroxy-6-methoxy-3-methyl-1H-2-benzopyran-1-one, RefChem:910615, 8-Hydroxy-6-methoxy-3-methylisochroman-1-one, 8-hydroxy-6-methoxy-3-methyl-3,4-dihydroisochromen-1-one, 1H-2-Benzopyran-1-one, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, Antibiotic LL-N313a, LL-N313a, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one #, MEGxm0_000234, SCHEMBL3366271, BS-1155, Q4641544, 3,4-dihydro-8-hydroxy-6-methoxy-3-methylisocoumarin, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydroisocoumarin, Isocoumarin, 3,4-dihydro-8-hydroxy-6-methoxy-3-methyl-, 8-Hydroxy-6-methoxy-3-methyl-3,4-dihydro-1H-isochromen-1-one
Theoretical properties:
molecular_formula: C11H12O4
molecular_weight: 208.21 g/mol
exact_mass: 208.07355886 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 1
heavy_atom_count: 15
topological_polar_surface_area: 55.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
melting_point: 75 - 76 °C
Descriptions:
pubchem: 6-methoxymellein is an isochromane that is mellein bearing a methoxy substituent at position 6. It is functionally related to a mellein.
chebi: An isochromane that is mellein bearing a methoxy substituent at position 6.
Compound: BIS(2-HYDROXYETHYL) TEREPHTHALATE
SMILES: O=C(OCCO)c1ccc(C(=O)OCCO)cc1
InChIKey: QPKOBORKPHRBPS-UHFFFAOYSA-N
Synonyms: BIS(2-HYDROXYETHYL) TEREPHTHALATE, 959-26-2, Bis(hydroxyethyl) terephthalate, Bis(beta-hydroxyethyl) terephthalate, 1,4-Benzenedicarboxylic acid, bis(2-hydroxyethyl) ester, Bis(ethylene glycol) terephthalate, Terephthalic acid, bis(2-hydroxyethyl) ester, J61IL5R964, DTXSID3052644, RefChem:1079937, DTXCID0031217, 213-497-6, BHET, bis(2-hydroxyethyl) benzene-1,4-dicarboxylate, Terephthalic Acid Bis(2-hydroxyethyl) Ester, MFCD00081066, Bis(2-hydroxyethyl)terephthalate, TEREPHTHALICACIDBIS(2-HYDROXYETHYL)ESTER, 41479-14-5, BHET; BHET(J); BHET-N, bis-(2-hydroxyethyl) terephthalate, 1,4-Benzenedicarboxylic acid, 1,4-bis(2-hydroxyethyl) ester, Bis(2-hydroxyethyl) Terephthalate (>80%), UNII-J61IL5R964, HSDB 5775, C8X, EINECS 213-497-6, bishydroxyethylterephthalate, bis(2-hydroxyethyl)benzene-1,4-dicarboxylate, SCHEMBL26378, bis-hydroxylethyl terephthalate, terephthalic acid diglycol ester, Bis(-hydroxyethyl) terephthalate, Bis(Hydroxy Ethyl)Terep Hthalate, CHEBI:231672, bis (2-hydroxyethyl) terephthalate, Bis-(2-hydroxyethyl terephthalate), bis-(2-hydroxyethyl)-terephthalate, AAA95926, 1,4-bis(hydroxyethyl) terephthalate, Bis(2-hydroxyethyl) terephthalate #, bis-(beta-hydroxyethyl)-terephthalate, MSK162065, MSK162065-100A, MSK162065-1000A, BS-49322, SY057424, DB-129735, B3429, NS00022907, ETHYLENE GLYCOL, TEREPHTHALATE (2:1), LINEAR PET MONOMER + BHT, 1ST SERIES, F71477, TEREPHTHALIC ACID DIETHYLENE GLYCOL ESTER, Q865947, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.1, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.2, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.3, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.4, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.5, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.6, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.7, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.8, doi:10.14272/QPKOBORKPHRBPS-UHFFFAOYSA-N.9, BIS(.BETA.-HYDROXYETHYL) TEREPHTHALATE [HSDB], BIS(2-HYDROXYETHYL) 1,4-BENZENEDICARBOXYLATE, Bis-(2-hydroxyethyl terephthalate) Solution in Acetonitrile, 1000ug/mL, Bis-(2-hydroxyethyl terephthalate) Solution in Acetonitrile, 100ug/mL
Theoretical properties:
molecular_formula: C12H14O6
molecular_weight: 254.24 g/mol
exact_mass: 254.07903816 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 6
rotatable_bond_count: 8
heavy_atom_count: 18
topological_polar_surface_area: 93.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
vapor_pressure: 0.00000011 [mmHg]
Descriptions:
pubchem: Bis(2-hydroxyethyl) terephthalate is a carboxylic ester and a diester.
wikipedia: Bis(2-Hydroxyethyl) terephthalate (BHET) is an organic compound; it is the ester of ethylene glycol and terephthalic acid. Together with 2-hydroxyethyl terephthalic acid, bis(2-Hydroxyethyl) terephthalate is an intermediate in the production of poly(ethylene terephthalate).
It is the product of the hydrolysis reaction of PET with Ethylene glycol.
Compound: 7-Keto-dehydroepiandrosterone
SMILES: O=C1C=C2[C@@](CC[C@@H](C2)O)(C)[C@@H]3[C@@H]1[C@H]4[C@](C(=O)CC4)(C)CC3
InChIKey: KPRGOTLNGIBVFL-GINZOMEDSA-N
Synonyms: 7-Keto-dehydroepiandrosterone, 7-Keto-DHEA, 7-Oxodehydroepiandrosterone, 7-oxo-dehydroepiandrosterone, 2334LJD2E9, RefChem:106527, 3 beta-hydroxyandrost-5-ene-7,17-dione, 566-19-8, 7-Ketodehydroepiandrosterone, 7-Oxo-DHEA, MFCD00198500, 7-Keto Dehydro Epiandrosterone, 3beta-Hydroxyandrost-5-ene-7,17-dione, (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-2,3,4,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17-dione, Androst-5-ene-7,17-dione, 3-hydroxy-, (3b)-, 7-keto DHEA, (3S,8R,9S,10R,13S,14S)-3-hydroxy-10,13-dimethyl-3,4,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17(2H,8H)-dione, 7-Keto, DHEA, 7-keto-, 3-Hydroxy-10,13-dimethyl-3,4,9,10,11,12,13,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-7,17(2H,8H)-dione, 7-Keto Dehydro Epiandrosterone (1.0mg/ml in Methanol), UNII-2334LJD2E9, 7-oxoprasterone, 7-ketoprasterone, (3aS,3bR,7S,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]phenanthrene-1,4-dione, 7-oxo DHEA, 3beta-hydroxy-5-androstene-7,17-dione, 7-OXO-PRASTERONE, SCHEMBL600097, orb2299434, orb3141088, CHEBI:183808, KPRGOTLNGIBVFL-GINZOMEDSA-N, DTXSID801024029, 5-androsten-3beta-ol-7,17-dione, MSK10954, AKOS005146223, DS-8228, FK33475, AC-13409, PD076289, CS-0181780, NS00122933, 7-KETO-DEHYDROEPIANDROSTERONE [WHO-DD], Q4642869, ANDROST-5-ENE-7,17-DIONE, 3-HYDROXY-, (3.BETA.)-
Theoretical properties:
molecular_formula: C19H26O3
molecular_weight: 302.4 g/mol
exact_mass: 302.18819469 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 0
heavy_atom_count: 22
topological_polar_surface_area: 54.4 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
pubchem: 7-ketodehydroepiandrosterone is a 3beta-hydroxy-5-steroid that is dehydroepiandrosterone carrying an additional oxo group at position 7. It has a role as a nutraceutical, a prohormone and a human blood serum metabolite. It is a 3beta-hydroxy-Delta(5)-steroid, a 17-oxo steroid, a 7-oxo steroid and an androstanoid. It is functionally related to a dehydroepiandrosterone.
chebi: A 3β-hydroxy-Δ<small><sup>5</small></sup>-steroid that is  dehydroepiandrosterone carrying an additional oxo group at position 7.
wikipedia: 7-Ketodehydroepiandrosterone (7-keto-DHEA, 7-oxo-DHEA), also known as 7-oxoprasterone, is a steroid prohormone produced by metabolism of the prohormone dehydroepiandrosterone (DHEA).
SMILES: O=C(OCC)/C=C/c1cc(O)c(O)cc1
InChIKey: WDKYDMULARNCIS-GQCTYLIASA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An ethyl ester resulting from the formal condensation of the carboxy group of <i>trans</i>-caffeic acid with ethanol.
SMILES: O=C(OC)/C=C/c1cc(O)c(O)cc1
InChIKey: OCNYGKNIVPVPPX-HWKANZROSA-N
Theoretical properties:
Physical properties:
Descriptions:
chebi: An alkyl caffeate ester formed by the formal condensation of caffeic acid with methyl alcohol.
chembl: METHYLCAFFEATE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Riccardin C
SMILES: O1c2c(O)ccc(c2)CCc3cc(O)c(cc3)-c4c(CCc5ccc1cc5)cc(O)cc4
InChIKey: JMKSVONWZFVEAI-UHFFFAOYSA-N
Synonyms: Riccardin C, R9TH5VM6BD, DTXSID101030291, 84575-08-6, 14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol, 14-oxapentacyclo(20.2.2.210,13.115,19.02,7)nonacosa-1(24),2(7),3,5,10(29),11,13(28),15,17,19(27),22,25-dodecaene-5,16,24-triol, RefChem:930759, DTXCID301515388, Riccardi C, CHEMBL411317, SCHEMBL22704770, SCHEMBL29606810, BDBM23839, Q7322888, 1,2,13,14-Tetrahydro-3,6:15,18-dietheno-8,12-metheno-12H-7-benzoxacycloeicosin-9,17,21-triol, 14-oxapentacyclo[20.2.2.2^{10,13}.1^{15,19}.0^{2,7}]nonacosa-1(25),2(7),3,5,10,12,15,17,19(27),22(26),23,28-dodecaene-5,16,24-triol, 14-oxapentacyclo[20.2.2.2{10,13}.1{15,19}.0{2,7}]nonacosa-1(24),2,4,6,10,12,15(27),16,18,22,25,28-dodecaene-5,16,24-triol, 3,6:15,18-Dietheno-8,12-metheno-12H-7-benzoxacycloeicosin-9,17,21-triol, 1,2,13,14-tetrahydro-
Theoretical properties:
molecular_formula: C28H24O4
molecular_weight: 424.5 g/mol
exact_mass: 424.16745924 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 3
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 0
heavy_atom_count: 32
topological_polar_surface_area: 69.9 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: RICCARDI C is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Riccardin C is a macrocyclic bis(bibenzyl). It is a secondary metabolite isolated from the Siberian cowslip subspecies Primula veris subsp. macrocalyx, in Reboulia hemisphaerica and in the Chinese liverwort Plagiochasma intermedium.
In 2005, the compound was prepared by total synthesis together with the strained compound cavicularin.
Compound: 4-Acetylphenyl hexopyranoside
SMILES: O=C(c1ccc(OC2OC(C(O)C(C2O)O)CO)cc1)C
InChIKey: GOZCEKPKECLKNO-UHFFFAOYSA-N
Synonyms: 4-Acetylphenyl hexopyranoside, 1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone, 1-(4-(3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyphenyl)ethanone, RefChem:289666, 4-Acetylphenyl-b-D-glucopyranoside, 1-(4-(((2S,3R,4S,5S,6R)-3,4,5-Trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)ethanone, SCHEMBL467773, DTXSID30871745, STK737740, AKOS005524491, SB48279, DB-052236
Theoretical properties:
molecular_formula: C14H18O7
molecular_weight: 298.29 g/mol
exact_mass: 298.10525291 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 4
hydrogen_bond_acceptor_count: 7
rotatable_bond_count: 4
heavy_atom_count: 21
topological_polar_surface_area: 116 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: Methoxyketamine
SMILES: O=C1C(NC)(c2c(OC)cccc2)CCCC1
InChIKey: OYAUVHORXFUVAJ-UHFFFAOYSA-N
Synonyms: Methoxyketamine, 7063-51-6, 2-(2-Methoxyphenyl)-2-(methylamino)cyclohexanone, 2-methoxyketamine, UNII-U4I8JIS24N, U4I8JIS24N, 2-(2-methoxyphenyl)-2-(methylamino)cyclohexan-1-one, 2-Methoxy ketamine, SCHEMBL24462812, DTXSID30990849, PD046705, NS00017609, 2-2-Methoxyphenyl-2-methylamino cyclohexanone, Q6823900, CYCLOHEXANONE, 2-(2-METHOXYPHENYL)-2-(METHYLAMINO)-, CYCLOHEXANONE, 2-(O-METHOXYPHENYL)-2-(METHYLAMINO)-
Theoretical properties:
molecular_formula: C14H19NO2
molecular_weight: 233.31 g/mol
exact_mass: 233.141578849 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 38.3 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
wikipedia: Methoxyketamine or 2-MeO-2-deschloroketamine is a designer drug of the arylcyclohexylamine class first reported in 1963. It is an analog of ketamine in which the chlorine atom has been replaced with a methoxy group.  Its synthesis by rearrangement of an amino ketone has been reported. As an arylcyclohexylamine, methoxyketamine most likely functions as an NMDA receptor antagonist. It produces sedative, hallucinogenic, and (at high doses) anesthetic effects, but with a lower potency than ketamine itself.
Compound: vidalenonone
SMILES: O=C1C(O)=CCC1(OC)Cc2ccc(O)cc2
InChIKey: UJDWQMHSONZRPQ-UHFFFAOYSA-N
Synonyms: vidalenonone, CHEMBL465605
Theoretical properties:
molecular_formula: C13H14O4
molecular_weight: 234.25 g/mol
exact_mass: 234.08920892 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 4
rotatable_bond_count: 3
heavy_atom_count: 17
topological_polar_surface_area: 66.8 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VIDALENONONE is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
Compound: Azacyclotridecan-2-one
SMILES: O=C1NCCCCCCCCCCC1
InChIKey: JHWNWJKBPDFINM-UHFFFAOYSA-N
Synonyms: Azacyclotridecan-2-one, 947-04-6, Laurolactam, Lauryl lactam, Dodecyllactam, Laurinolactam, Laurin lactam, omega-Laurolactam, CYCLODODECALACTAM, Dodecanolactam, 2-Oxo-dodecamethylenimine, 1-Aza-2-cyclotridecanone, omega-Dodecalactam, omega-Dodecanolactam, Dodecanoic acid, 12-amino-, lactam, UB8VFC953G, DTXSID1027344, NSC-77100, DTXCID107344, RefChem:7697, 213-424-8, omega-Laurinlactam, 2-Azacyclotridecanone, 1-azacyclotridecan-2-one, Cyclododecanone isooxime, .omega.-Dodecanolactam, 12-Aminododecanolactam, Dodecalactam, 2-Oxododecamethylenimine, MFCD00005104, NSC 77100, .omega.-Laurolactam, .omega.-Dodecalactam, Aza-2-cyclotridecanone, 2-azacyclotridecan-1-one, Lauryl lactam 100 microg/mL in Acetonitrile, Dodecane-12-lactam, CAS-947-04-6, HSDB 5774, EINECS 213-424-8, UNII-UB8VFC953G, BRN 0122031, laurinlactam, laurino-lactam, Polylauryllactam, 12-Aminododecanoic acid lactam, |O-Laurinlactam, 2-azacylotridecanone, Laurolactam homopolymer, Aza-cyclotridecan-2-on, Dodecanoic acid, lactam, Aza-cyclotridecan-2-one, Nylon-12, monomer-based, EC 213-424-8, omega-Laurinlactam , 99%, SCHEMBL35963, trans-Azacyclotridecan-2-one, 5-21-06-00566 (Beilstein Handbook Reference), 12-Aminododecanolactam, 98%, Azacyclotridecan-2-one, (E)-, CYCLODODECALACTAM [HSDB], CHEMBL3181948, NIOSH/CL6950000, SCHEMBL17812999, SCHEMBL28009619, CHEBI:172332, NSC77100, Tox21_202067, Tox21_303079, BBL023755, MSK165131, SBB080680, STL356004, AKOS005267133, Laurolactam, puriss., >=99.0% (N), MSK165131-1000A, NCGC00164406-02, NCGC00257006-01, NCGC00259616-01, AS-58244, SY051641, MSK165131-1000, CL69500000, CS-0313348, L0092, NS00003509, ST51038008, D91242, F099030, Q2043636, Azacyclotridecan-2-one Solution in Toluene, 1000?g/mL, Azacyclotridecan-2-one Solution in Acetonitrile, 1000ug/mL, 24937-16-4
Theoretical properties:
molecular_formula: C12H23NO
molecular_weight: 197.32 g/mol
exact_mass: 197.177964357 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 1
rotatable_bond_count: 0
heavy_atom_count: 14
topological_polar_surface_area: 29.1 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
solubility: VIRTUALLY INSOL IN WATER
vapor_pressure: 0.00000731 [mmHg]
Descriptions:
pubchem: Laurolactam is a keratan 6'-sulfate and an azamacrocycle.
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Laurolactam is an organic compound from the group of macrocyclic lactams. Laurolactam is mainly used as a monomer in engineering plastics, such as nylon-12 and copolyamides.
Compound: Valperinol
SMILES: O1[C@]2([C@H]3[C@H](OC)O[C@@H]1[C@H](C)[C@H]3C[C@@H]2O)CN4CCCCC4
InChIKey: KZSHXABWNBVUTK-GBIHRFPISA-N
Synonyms: Valperinol, Valperinolum, GA 30-905, 580OD29R6M, DTXSID501024325, GA-30905, 69055-89-6, RefChem:933914, DTXCID901508553, 3-piperidinomethyl-4-hydroxy-8-methoxy-10-methyl-2,9-dioxatricyclo(4,3,1,0(3,7))decane, 64860-67-9, UNII-580OD29R6M, Valperinol [INN], 2,5-Methanocyclopenta-1,3-dioxin-7-ol, hexahydro-4-methoxy-8-methyl-7a-(1-piperidinylmethyl)-, (2R-(2alpha,4alpha,4abeta,5alpha,7beta,7abeta,8R*))-, Valperinolum [INN-Latin], CHEMBL3989671, 3alpha,7alpha-Methano-5alpha-methoxy-10alpha-methyl-1beta-piperidinomethyl-2,4-dioxa-6beta-bicyclo(4.3.0)nonan-9beta-ol, NS00123051, Q7912583, (2R*,4R*,4aS*,5R*,7S*,7aR*,8R*)-Hexahydro-4-methoxy-8-methyl-7a(piperidinomethyl)-2,5-methanocyclopenta-m-dioxin-7-ol
Theoretical properties:
molecular_formula: C16H27NO4
molecular_weight: 297.39 g/mol
exact_mass: 297.19400834 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 1
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 3
heavy_atom_count: 21
topological_polar_surface_area: 51.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: VALPERINOL is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Valperinol (INN; GA 30-905) is a drug which acts as a calcium channel blocker. It was patented as a possible sedative, antiepileptic, and/or antiparkinsonian agent, but was never marketed.
Compound: Valorphin TFAsalt
SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)[C@H](O)C)Cc1c2c(cccc2)[nH]c1)[C@H]3N(C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)C(C)C)C(C)C)Cc4ccc(O)cc4)CCC3
InChIKey: VAEOIFAHJWMTKD-NMUVPRMFSA-N
Synonyms: Valorphin TFAsalt, Val-Val-Tyr-Pro-Trp-Thr-Gln, orb1685508, SCHEMBL30023454, C44H61N9O11, HY-P1599, MFCD31657274, AKOS040759106, CS-0045226, Q7912549, (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxy-butanoyl]amino]-5-oxo-pentanoic acid, (2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoic acid
Theoretical properties:
molecular_formula: C44H61N9O11
molecular_weight: 892.0 g/mol
exact_mass: 891.44905380 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 11
hydrogen_bond_acceptor_count: 12
rotatable_bond_count: 22
heavy_atom_count: 64
topological_polar_surface_area: 328 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: FEDOTOZINE
SMILES: O(Cc1cc(OC)c(OC)c(c1)OC)C[C@](N(C)C)(c2ccccc2)CC
InChIKey: MVKIWCDXKCUDEH-QFIPXVFZSA-N
Synonyms: FEDOTOZINE, 123618-00-8, Fedotozina, Fedotozinum, DTXSID901318556, F45VW2087W, 1-phenyl-1-((3,4,5-trimethoxy)benzoyloxymethyl)-N,N-dimethyl-n-propylamine, Benzenemethanamine, alpha-ethyl-N,N-dimethyl-alpha-(((3,4,5-trimethoxyphenyl)methoxy)methyl)-, (R)-, RefChem:140066, DTXCID101748363, Fedotozine [INN], (2R)-N,N-dimethyl-2-phenyl-1-[(3,4,5-trimethoxyphenyl)methoxy]butan-2-amine, Fedotozinum [INN-Latin], Fedotozina [INN-Spanish], UNII-F45VW2087W, FEDOTOZINE [MI], FEDOTOZINE [MART.], SCHEMBL154629, CHEMBL3989771, Q5441133, (+)-(R)-alpha-Ethyl-N,N-dimethyl-alpha-(((3,4,5-trimethoxybenzyl)oxy)methyl)benzylamine, (+)-(R)-.ALPHA.-ETHYL-N,N-DIMETHYL-.ALPHA.-(((3,4,5-TRIMETHOXYBENZYL)OXY)METHYL)BENZYLAMINE
Theoretical properties:
molecular_formula: C22H31NO4
molecular_weight: 373.5 g/mol
exact_mass: 373.22530847 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 10
heavy_atom_count: 27
topological_polar_surface_area: 40.2 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
chembl: FEDOTOZINE is a small molecule listed in the ChEMBL database and has reached clinical trial phase 2.0.
wikipedia: Fedotozine (INN; JO 1196 for the (-) tartrate salt) is an opioid drug  which acts as a peripherally specific selective κ1-opioid receptor agonist with preference for the κ1A subtype. It was under investigation for the treatment of gastrointestinal conditions like irritable bowel syndrome and functional dyspepsia and made it to phase III clinical trials, but ultimately development was discontinued and it was never marketed.
SMILES: Oc1cc2c(CCN(C(C2)C)CCc3ccc(N)cc3)cc1
InChIKey: GPMWCDGLCHGTPJ-UHFFFAOYSA-N
Theoretical properties:
molecular_formula: C19H24N2O
molecular_weight: 296.4 g/mol
exact_mass: 296.188863393 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 2
hydrogen_bond_acceptor_count: 3
rotatable_bond_count: 3
heavy_atom_count: 22
topological_polar_surface_area: 49.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions:
Compound: SCHEMBL489045
SMILES: O=C(CCC1([C@@]2(c3c(ccc(c3)O)C[C@H]1N(C)CC2)C)C)CCC(C)C
InChIKey: JZFZEWWOIOYBTQ-AXWGZAFASA-N
Synonyms: SCHEMBL489045, Q8069021, 1-[(1S,9R)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]-6-methylheptan-3-one
Theoretical properties:
molecular_formula: C23H35NO2
molecular_weight: 357.5 g/mol
exact_mass: 357.266779359 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: 40.5 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
Descriptions: